Gaussian 09 GINC-KIMIK2021 CBGUSER 000052683 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13049999999993 0 1 AuxInfo=1/0/N:9,6,10,11,12,13,5,8,14,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:28O1NNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s4;s4;s6;s8;s8;s10;s11;s3s12s13;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23285.inp" -scrdir="/scratch/" chk=000052683.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 7 5 7 19 14 27 28 5 6 7 8 15 16 9 17 18 10 11 20 21 22 12 23 13 24 14 25 14 26 1.2098 1.4537 1.3591 1.0106 1.4104 1.0112 1.0113 1.5294 1.5038 1.53 1.5512 1.0947 1.0915 1.5251 1.0973 1.0982 1.3949 1.3948 1.0941 1.0947 1.0951 1.3949 1.0864 1.3949 1.0845 1.3949 1.087 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 14 14 27 5 5 5 6 6 7 2 2 2 4 4 15 4 4 4 9 9 17 1 1 2 4 4 10 6 6 6 20 20 21 8 8 12 8 8 13 10 10 14 11 11 14 3 3 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 19 19 27 28 28 6 7 8 7 8 8 4 15 16 15 16 16 9 17 18 17 18 18 2 4 4 10 11 11 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 96.0027 133.7485 130.248 120.0371 120.0382 119.9246 115.2639 86.2465 119.3287 115.0133 108.9704 110.4601 87.149 111.9572 111.0122 116.4352 119.625 108.8284 112.203 111.846 110.2463 108.9034 108.0413 105.3035 132.1731 137.2223 90.5936 120.0144 119.985 120.0006 112.1274 111.4758 109.7859 108.1768 107.1977 107.8935 120.0085 121.1045 118.8869 119.9906 122.044 117.9434 119.9944 119.3045 120.7011 120.0117 119.3222 120.6649 119.9945 120.0113 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 19 19 19 5 5 19 19 27 27 28 28 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 7 7 7 7 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 4 15 16 1 4 1 4 12 13 12 13 2 15 16 2 15 16 2 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 3 13 3 13 3 12 3 12 0.7112 -116.7096 121.4457 -179.6033 62.976 -58.8687 -179.6397 -0.71 0.6579 179.5876 -179.9362 0.0966 -0.103 179.9299 -116.58 -3.4179 130.7961 -0.6296 112.5325 -113.2535 110.775 -136.0629 -1.8489 -75.9637 161.3103 44.5058 -174.0299 63.2441 -53.5604 61.3399 -61.386 -178.1906 179.5047 0.6726 -64.3045 116.8635 59.5412 -119.2908 -157.4425 22.5307 67.259 -112.7678 -60.0035 119.9697 -68.0893 53.367 172.8667 56.2849 177.7412 -62.7591 170.1724 -68.3713 51.1284 179.9777 -0.1329 0.0045 179.8939 -179.9671 1.7712 0.0061 -178.2556 -0.004 179.9723 -179.8959 0.0804 -0.0171 -179.6315 178.315 -1.2994 -179.9742 -0.007 0.0499 -179.983 179.9847 0.0176 -0.4061 179.6267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5959 LenP2D= 20561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.08D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00437 0.00573 0.00660 0.01135 0.01488 0.01495 0.01554 0.01556 0.01975 0.02119 0.02154 0.02156 0.02158 0.02167 0.02191 0.02236 0.03533 0.03662 0.04261 0.04957 0.05332 0.05555 0.05614 0.06446 0.07052 0.07461 0.08222 0.08946 0.10092 0.12450 0.15337 0.15969 0.15993 0.15999 0.16000 0.16000 0.16000 0.16015 0.16068 0.16116 0.20250 0.22017 0.22245 0.22851 0.23311 0.24828 0.25038 0.25673 0.26338 0.28342 0.28668 0.30063 0.32441 0.33916 0.33992 0.34217 0.34271 0.34311 0.34457 0.34637 0.35161 0.35166 0.35220 0.35563 0.36125 0.41959 0.42786 0.43244 0.44920 0.45758 0.45768 0.45883 0.46214 0.46602 0.48203 0.48793 0.98116 RFO step: Lambda=-5.60705285D-07. 1 2 3 0.00119319 0.00000102 0.00000000 0.00000186 0.00000172 0.00000172 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.36215 2.81624 2.63466 1.93133 2.64097 1.91875 1.91880 2.99678 2.94171 2.98780 2.87850 2.08708 2.08406 2.91563 2.09188 2.09580 2.68459 2.67973 2.08614 2.09178 2.08858 2.65913 2.07142 2.66339 2.07344 2.69388 2.07353 2.69130 2.07354 1.67320 2.30460 2.30506 2.11025 2.10807 2.06470 1.98870 1.48593 2.03557 1.93713 1.97175 1.99370 1.53010 1.98575 1.98286 2.00438 2.00446 1.92879 1.99187 1.87968 1.89554 1.91544 1.91695 1.85941 2.31698 2.37248 1.59346 2.09543 2.13130 2.05549 1.94026 1.94669 1.92772 1.88291 1.88584 1.87798 2.11732 2.07950 2.08617 2.12155 2.09135 2.07027 2.10614 2.09020 2.08681 2.10175 2.09247 2.08896 2.10858 2.11050 2.06410 -0.02343 -2.05153 2.00426 -3.13947 1.11561 -1.11178 -3.14092 0.02349 -0.02489 3.13952 3.13191 -0.00823 0.01031 -3.12983 -1.91368 0.09694 2.36210 0.02063 2.03124 -1.98678 2.02279 -2.24978 0.01538 -1.29924 2.85278 0.84560 -2.94112 1.21090 -0.79628 1.07667 -1.05449 -3.06167 -3.13954 -0.02204 -1.15327 1.96423 1.10047 -2.06521 -2.48729 0.70239 1.44173 -1.65177 -0.79452 2.39516 -1.04742 1.05489 -3.14070 1.06399 -3.11688 -1.02928 3.10261 -1.07826 1.00934 -3.10053 0.06255 -0.00497 -3.12507 3.09925 -0.03664 0.00469 -3.13119 0.00308 -3.13009 3.12310 -0.01006 -0.00251 3.13933 3.13344 -0.00791 -3.14090 -0.00073 -0.00772 3.13246 3.14061 0.00044 -0.00122 -3.14140 0.00008 0.00003 0.00016 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00006 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00007 0.00001 -0.00002 0.00000 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00007 0.00000 -0.00007 0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00006 -0.00001 0.00003 0.00004 -0.00001 -0.00004 0.00005 -0.00003 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00000 -0.00017 0.00018 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00006 -0.00001 0.00004 0.00003 -0.00004 0.00001 0.00001 -0.00006 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00006 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00006 -0.00004 0.00003 -0.00008 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00006 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 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 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 -0.00001 -0.00010 -0.00003 0.00009 -0.00001 0.00000 -0.00009 -0.00010 -0.00009 0.00040 -0.00001 -0.00005 0.00006 -0.00005 -0.00003 -0.00004 0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00002 0.00004 -0.00009 -0.00003 -0.00002 -0.00009 -0.00002 0.00006 0.00004 -0.00010 -0.00004 -0.00001 0.00005 0.00011 0.00007 0.00026 0.00008 -0.00010 -0.00042 -0.00007 0.00007 0.00000 0.00005 0.00013 -0.00015 0.00018 0.00021 -0.00006 -0.00005 -0.00017 -0.00012 0.00004 0.00002 -0.00004 -0.00003 0.00006 0.00002 0.00011 0.00003 -0.00002 0.00004 -0.00012 -0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00012 -0.00011 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00006 0.00061 0.00057 0.00072 0.00040 0.00037 0.00052 0.00035 -0.00061 0.00055 -0.00041 -0.00008 0.00012 -0.00014 0.00006 -0.00066 -0.00061 -0.00065 -0.00053 -0.00048 -0.00052 -0.00093 -0.00088 -0.00092 0.00017 -0.00003 0.00003 0.00000 -0.00021 -0.00015 0.00059 0.00039 0.00045 -0.00044 0.00057 -0.00029 0.00073 -0.00071 0.00030 0.00046 -0.00086 0.00011 -0.00121 0.00044 -0.00088 -0.00052 -0.00037 -0.00043 -0.00016 -0.00001 -0.00007 -0.00044 -0.00030 -0.00035 -0.00088 -0.00091 0.00037 0.00034 0.00088 0.00061 -0.00042 -0.00068 -0.00007 -0.00010 -0.00004 -0.00006 0.00017 -0.00001 0.00043 0.00025 0.00001 -0.00019 0.00003 -0.00017 -0.00005 0.00014 0.00012 0.00032 0.00015 0.00026 0.00045 0.00008 0.00007 0.00000 -0.00002 -0.00020 0.00028 -0.00026 -0.00044 0.00003 0.00021 0.00000 0.00012 0.00017 -0.00035 0.00016 0.00007 0.00003 0.00014 0.00030 0.00003 0.00002 0.00006 -0.00015 0.00003 0.00028 0.00003 -0.00035 0.00038 -0.00002 -0.00011 -0.00013 0.00023 -0.00055 0.00009 0.00058 -0.00083 -0.00027 0.00107 0.00016 0.00045 -0.00063 0.00080 -0.00045 -0.00025 -0.00029 0.00003 0.00014 0.00020 -0.00005 -0.00001 0.00015 -0.00021 0.00014 -0.00026 0.00004 0.00017 -0.00001 -0.00006 -0.00005 -0.00011 0.00012 0.00012 0.00001 0.00020 -0.00021 -0.00014 -0.00010 0.00024 -0.00007 -0.00007 0.00014 -0.00001 0.00006 -0.00005 0.00009 -0.00013 0.00004 0.00080 -0.00024 0.00027 0.00052 -0.00052 0.00000 0.00232 -0.00080 0.00261 -0.00052 0.00013 0.00000 0.00021 0.00008 0.00022 0.00094 0.00092 -0.00070 0.00002 0.00000 0.00063 0.00135 0.00133 -0.00222 -0.00231 -0.00238 -0.00170 -0.00179 -0.00186 -0.00222 -0.00230 -0.00238 -0.00256 0.00074 -0.00318 0.00012 -0.00339 -0.00008 0.00002 0.00122 0.00055 0.00176 0.00102 0.00223 0.00015 -0.00003 0.00005 0.00014 -0.00004 0.00004 0.00021 0.00003 0.00011 0.00089 0.00091 -0.00026 -0.00024 -0.00087 0.00037 0.00032 0.00156 -0.00014 0.00009 -0.00016 0.00007 0.00004 0.00037 -0.00119 -0.00086 0.00037 0.00049 0.00013 0.00026 -0.00031 -0.00044 -0.00064 -0.00077 0.00004 0.00025 0.00036 0.00004 0.00017 -0.00001 -0.00002 -0.00029 0.00018 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-0.00002 -0.00006 -0.00003 -0.00022 -0.00027 -0.00024 0.00000 -0.00001 0.00011 0.00010 0.00000 0.00098 -0.00010 0.00088 -0.00022 0.00000 -0.00021 0.00001 0.00020 0.00036 -0.00077 -0.00061 0.00037 0.00031 0.00016 0.00009 -0.00036 -0.00030 -0.00052 -0.00046 2.36219 2.81649 2.63502 1.93137 2.64113 1.91874 1.91878 2.99649 2.94189 2.98745 2.87846 2.08710 2.08422 2.91568 2.09195 2.09594 2.68421 2.67992 2.08618 2.09178 2.08869 2.65944 2.07143 2.66345 2.07341 2.69370 2.07354 2.69149 2.07356 1.67291 2.30502 2.30494 2.11010 2.10793 2.06498 1.98826 1.48608 2.03641 1.93638 1.97138 1.99434 1.53019 1.98627 1.98223 2.00524 2.00414 1.92839 1.99175 1.87993 1.89563 1.91559 1.91672 1.85927 2.31716 2.37229 1.59355 2.09514 2.13141 2.05569 1.94036 1.94665 1.92764 1.88284 1.88584 1.87807 2.11730 2.07975 2.08594 2.12140 2.09137 2.07040 2.10607 2.09011 2.08697 2.10171 2.09253 2.08895 2.10863 2.11036 2.06420 -0.02203 -2.05121 2.00525 -3.13854 1.11546 -1.11126 -3.13825 0.02208 -0.02173 3.13860 3.13196 -0.00811 0.01038 -3.12969 -1.91412 0.09726 2.36237 0.01940 2.03078 -1.98730 2.02248 -2.24932 0.01579 -1.30129 2.85044 0.84324 -2.94282 1.20891 -0.79829 1.07505 -1.05640 -3.06360 3.14065 -0.02072 -1.15674 1.96508 1.09638 -2.06499 -2.48681 0.70275 1.44239 -1.65123 -0.79305 2.39652 -1.04779 1.05448 -3.14107 1.06398 -3.11694 -1.02931 3.10239 -1.07853 1.00910 -3.10053 0.06254 -0.00486 -3.12497 3.09925 -0.03566 0.00459 -3.13031 0.00286 -3.13009 3.12290 -0.01005 -0.00231 3.13969 3.13267 -0.00851 -3.14053 -0.00042 -0.00756 3.13255 3.14025 0.00015 -0.00175 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000036 0.006431 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205247e-06 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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 12 13 13 7 5 7 19 14 27 28 5 6 7 8 15 16 9 17 18 10 11 20 21 22 12 23 13 24 14 25 14 26 1.25 1.4903 1.3942 1.022 1.3975 1.0154 1.0154 1.5858 1.5567 1.5811 1.5232 1.1044 1.1028 1.5429 1.107 1.1091 1.4206 1.4181 1.1039 1.1069 1.1052 1.4072 1.0961 1.4094 1.0972 1.4255 1.0973 1.4242 1.0973 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 7 14 14 27 5 5 5 6 6 7 2 2 2 4 4 15 4 4 4 9 9 17 1 1 2 4 4 10 6 6 6 20 20 21 8 8 12 8 8 13 10 10 14 11 11 14 3 3 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 7 19 19 27 28 28 6 7 8 7 8 8 4 15 16 15 16 16 9 17 18 17 18 18 2 4 4 10 11 11 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 14 26 26 12 13 13 95.8674 132.0437 132.0703 120.9085 120.7836 118.2983 113.9444 85.1372 116.6294 110.9891 112.9728 114.2305 87.6682 113.7753 113.6096 114.8428 114.8469 110.5116 114.1256 107.6978 108.6064 109.7463 109.8332 106.5364 132.753 135.9328 91.2985 120.0594 122.1146 117.7711 111.169 111.5369 110.45 107.8829 108.0505 107.6005 121.3133 119.1468 119.5286 121.5561 119.8254 118.6177 120.6732 119.7598 119.5653 120.4215 119.8899 119.6886 120.8128 120.9229 118.2643 -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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 19 19 19 5 5 19 19 27 27 28 28 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 17 17 17 18 18 18 4 4 11 11 4 4 10 10 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 2 2 2 2 2 2 2 2 2 2 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 7 7 7 7 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 4 15 16 4 15 16 1 4 1 4 12 13 12 13 2 15 16 2 15 16 2 15 16 9 17 18 9 17 18 9 17 18 1 2 1 2 1 2 10 11 10 11 10 11 20 21 22 20 21 22 20 21 22 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 3 13 3 13 3 12 3 -1.3425 -117.5442 114.8356 -179.8784 63.9198 -63.7004 -179.9617 1.3457 -1.4263 179.8811 179.4451 -0.4715 0.5906 -179.326 -109.6457 5.5541 135.3385 1.1818 116.3817 -113.834 115.8971 -128.903 0.8813 -74.4412 163.4523 48.4492 -168.5139 69.3797 -45.6235 61.6889 -60.4176 -175.4208 180.1178 -1.2626 -66.0773 112.5423 63.0524 -118.3279 -142.5111 40.2441 82.6052 -94.6396 -45.5226 137.2327 -60.013 60.4407 -179.9487 60.9623 -178.5841 -58.9735 177.7666 -61.7798 57.8309 -177.6473 3.5839 -0.2847 -179.0534 177.5739 -2.0992 0.269 -179.4041 0.1764 -179.3408 178.9405 -0.5767 -0.1441 179.8701 179.5328 -0.453 -179.9603 -0.0416 -0.4422 179.4765 179.944 0.0254 -0.0702 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:9,6,10,11,12,13,5,8,14,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:28O1NNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s4;s4;s6;s8;s8;s10;s11;s3s12s13;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349140 0.000000 6.695439 7.118707 0.000000 2.553793 2.056946 5.751374 0.000000 3.299146 1.453700 6.635546 1.529360 0.000000 3.299595 3.182739 6.400708 1.503818 2.561940 0.000000 1.209820 1.359055 6.447240 1.530002 2.091289 2.558925 0.000000 3.215516 3.200654 4.200199 1.551175 2.658776 2.486810 2.531057 0.000000 4.748496 4.292781 6.310342 2.514128 3.229231 1.525120 3.904804 2.972867 0.000000 3.269746 4.121919 3.705066 2.552747 3.898631 3.106249 3.087351 1.394890 3.703523 0.000000 4.413046 3.867581 3.705376 2.552333 3.040713 3.507694 3.604227 1.394845 3.504402 2.415988 0.000000 4.492049 5.333963 2.429398 3.838700 5.050483 4.385550 4.386555 2.416091 4.694381 1.394852 2.789930 0.000000 5.381498 5.139796 2.429623 3.838301 4.421862 4.678443 4.764356 2.415854 4.538957 2.789542 1.394874 2.415982 0.000000 5.414269 5.758963 1.410393 4.340981 5.261617 5.035181 5.081972 2.789807 5.047802 2.415926 2.416175 1.394898 1.394920 0.000000 4.010498 2.121708 7.519705 2.242303 1.094690 2.686381 2.848125 3.522468 3.142135 4.747284 3.868989 5.935310 5.259227 6.147337 0.000000 4.034264 2.107693 6.356075 2.276071 1.091459 3.432749 2.872407 2.857565 3.799858 4.198204 2.728273 5.134521 4.022507 5.063731 1.777875 0.000000 3.224355 3.835319 6.294762 2.166481 3.492497 1.097309 2.870034 2.756293 2.148124 2.846506 3.969919 4.095213 4.942482 4.993409 3.730409 4.354707 0.000000 3.482689 3.161238 7.479430 2.147218 2.715894 1.098204 2.773410 3.455136 2.137635 4.103478 4.436579 5.429951 5.685839 6.101653 2.483713 3.729173 1.745352 0.000000 2.827049 1.010622 7.894698 3.067261 2.272973 4.135717 2.154810 4.143437 5.248931 5.013289 4.715173 6.177699 5.938164 6.574905 2.730081 2.696923 4.762589 3.970223 0.000000 5.073735 4.834701 5.408453 2.861863 3.770294 2.186368 4.310810 2.711539 1.094136 3.253755 3.069594 3.986402 3.837588 4.238083 3.918830 4.148576 2.488694 3.064261 5.830310 0.000000 5.182015 4.202621 6.643269 2.739451 2.911685 2.178729 4.161750 3.296369 1.094708 4.320356 3.485128 5.267396 4.607193 5.387557 2.629299 3.296436 3.071434 2.545350 5.087723 1.772795 0.000000 5.439247 5.121422 7.136749 3.452422 4.138904 2.157753 4.700635 3.990293 1.095082 4.538952 4.571811 5.500959 5.528155 5.936315 3.860149 4.786901 2.495719 2.408530 6.036985 1.762061 1.770380 0.000000 2.806945 4.206338 4.569771 2.763097 4.228034 3.033529 2.954736 2.166062 3.918081 1.086434 3.407837 2.142449 3.875829 3.392865 4.995014 4.749584 2.455747 3.894235 5.058650 3.640116 4.692268 4.587791 0.000000 4.878242 3.777492 4.558477 2.778284 2.712798 3.740448 3.885001 2.174139 3.569340 3.411864 1.084486 3.873654 2.130612 3.384421 3.397221 2.114496 4.444667 4.508858 4.546883 3.328510 3.212672 4.637879 4.324993 0.000000 4.956365 6.150966 2.670422 4.699446 5.999050 5.104812 5.079644 3.396434 5.475902 2.147446 3.876907 1.087036 3.405785 2.162341 6.873917 6.156715 4.613523 6.115840 6.963274 4.752157 6.162630 6.167449 2.451742 4.960664 0.000000 6.345234 5.850528 2.670149 4.699201 5.037061 5.548456 5.656045 3.396338 5.234367 3.876475 2.147626 3.405501 1.086999 2.161948 5.809294 4.443640 5.910700 6.516848 6.583441 4.525067 5.130269 6.207802 4.962796 2.435508 4.311624 0.000000 7.437817 7.613503 1.011229 6.318495 7.034087 7.019263 7.085872 4.787138 6.795478 4.517868 4.022911 3.342680 2.635330 2.107041 7.891318 6.614108 7.028857 8.088440 8.358980 5.883217 6.994614 7.642219 5.455570 4.698025 3.677464 2.444049 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4.079739 0.000000 4.697220 4.128634 3.739709 2.574438 3.127365 3.477993 3.824293 1.418054 3.457809 2.430299 0.000000 4.580954 5.372163 2.454848 3.853224 5.045745 4.592291 4.430150 2.464979 5.047497 1.407152 2.813173 0.000000 5.686453 5.399173 2.454993 3.872565 4.502585 4.693461 4.989362 2.467627 4.559086 2.818132 1.409406 2.446060 0.000000 5.658612 5.944707 1.397539 4.395141 5.326808 5.173239 5.256455 2.872730 5.270079 2.461478 2.459158 1.425540 1.424174 0.000000 4.130508 2.183542 7.502317 2.281730 1.104434 2.716844 2.925714 3.469815 3.104897 4.746179 3.811525 5.930567 5.211086 6.146946 0.000000 4.105243 2.180301 6.304510 2.280542 1.102839 3.498409 2.902675 2.755769 3.917557 4.030007 2.789386 4.990033 4.051408 5.020784 1.813727 0.000000 3.214505 3.857608 6.365354 2.167108 3.546616 1.106975 2.871240 2.794169 2.181732 3.083872 3.883326 4.281328 4.895151 5.078888 3.776926 4.374319 0.000000 3.376129 3.089577 7.593889 2.180585 2.776365 1.109051 2.692301 3.505080 2.184399 4.274775 4.431138 5.592566 5.716684 6.228655 2.575347 3.810197 1.776020 0.000000 2.931939 1.022016 8.120402 3.153564 2.303370 4.163054 2.213095 4.238236 5.290107 4.993605 5.025951 6.228134 6.257271 6.799494 2.790594 2.786260 4.794723 3.882279 0.000000 5.182173 4.864187 5.594619 2.874253 3.761078 2.197573 4.376138 2.824733 1.103940 3.662352 2.880972 4.377486 3.746694 4.431706 3.773857 4.129302 2.542789 3.109147 5.854191 0.000000 5.290779 4.278174 6.960615 2.884468 3.036778 2.204466 4.263986 3.529368 1.106921 4.714035 3.578819 5.670632 4.765404 5.713265 2.557521 3.513889 3.112548 2.557480 5.130477 1.787297 0.000000 5.478583 5.196514 7.303803 3.551643 4.281024 2.189430 4.765527 4.131035 1.105228 4.907110 4.499625 5.839408 5.501653 6.119006 3.926235 4.962121 2.519853 2.514933 6.093959 1.787826 1.785123 0.000000 2.592068 4.031098 4.620465 2.742264 4.146739 3.368737 2.772409 2.176373 4.409299 1.096148 3.425252 2.168416 3.914167 3.450364 5.005052 4.521808 2.875429 4.129035 4.863060 4.192022 5.141553 5.110764 0.000000 5.191562 4.110216 4.613752 2.794387 2.840739 3.602060 4.137348 2.182306 3.319686 3.431220 1.097217 3.910255 2.161405 3.443303 3.299477 2.341582 4.265891 4.418022 4.947006 2.891647 3.098256 4.379843 4.341162 0.000000 4.975710 6.136939 2.694073 4.721974 5.983462 5.371650 5.077751 3.453871 5.919610 2.171835 3.910389 1.097267 3.443152 2.186266 6.888601 5.984270 4.884601 6.328986 6.945249 5.264044 6.632500 6.618248 2.492060 5.007502 0.000000 6.706003 6.179461 2.697021 4.748377 5.153719 5.521235 5.929694 3.456181 5.160273 3.915369 2.175264 3.444216 1.097271 2.186377 5.758378 4.550447 5.817363 6.519771 6.992879 4.304667 5.207018 6.074749 5.011401 2.481780 4.355978 0.000000 7.737786 7.862387 1.015358 6.378676 7.124475 7.110900 7.304585 4.871325 6.937181 4.564143 4.074378 3.377837 2.674049 2.107571 7.880230 6.625332 7.057928 8.185382 8.669270 5.969181 7.265339 7.728997 5.515325 4.773776 3.706419 2.483966 0.000000 7.193091 7.846073 1.015384 6.367597 7.376453 7.061336 7.039904 4.867741 7.172278 4.069536 4.561163 2.670740 3.376762 2.106333 8.232028 7.064210 6.765399 8.121589 8.651083 6.266075 7.712823 7.901999 4.777657 5.507517 2.477251 3.709139 1.743402 0.000000 1.1816194 0.4369519 0.3912312 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32214 LenC2= 5935 LenP2D= 20394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.42D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.167534208875 -611.171319688569 -0.003785479694 -611.364309309230 -0.192989620661 -611.334382967263 0.029926341967 -611.458914234806 -0.124531267543 -611.471908375203 -0.012994140397 -611.472858982805 -0.000950607602 -611.473039204192 -0.000180221387 -611.473051043318 -0.000011839126 -611.473052448669 -0.000001405351 -611.473047269459 0.000005179210 -611.473047398654 -0.000000129195 -611.473047455318 -0.000000056665 -611.473047557918 -0.000000102600 -611.473047566534 -0.000000008616 -611.473047567680 -0.000000001146 -611.473047567708 -0.000000000028 -611.473047567704 0.000000000003 -611.473047568 18 6.094217343221e+02 -3.195582125969e+03 1.089409454592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.09658759e-01 -1.05952335e+00 -9.28739701e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 7 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 -0.001207343 0.049125280 0.043005449 0.023813275 0.018111486 -0.018865094 0.010843701 -0.001356997 0.000328820 -0.044596217 -0.001920093 0.019139795 0.008118944 -0.010853870 -0.025773930 0.010276884 -0.013928127 0.012400172 -0.000369216 -0.020928429 -0.013471566 0.036953655 -0.005962773 -0.013902565 -0.000962319 -0.006455128 0.004742307 -0.002733452 0.003830489 0.008765158 -0.007852249 -0.002759467 -0.004143424 0.006931103 0.005972432 0.014055346 0.002772237 -0.008072781 -0.013353829 -0.038210693 0.004264357 -0.001649883 0.001535547 -0.008903306 0.002720155 -0.008765783 -0.004881112 -0.003589678 -0.003085420 0.005476900 0.002995469 0.008279401 0.001444580 -0.000196062 0.006420742 0.003264799 -0.007543691 -0.006202257 0.001129642 -0.001035349 0.001404118 -0.003320471 -0.006649072 0.002541871 -0.005725412 0.003891371 0.005106796 0.002851592 0.002909906 0.005244538 -0.002333718 -0.004296598 -0.004227977 0.002913414 0.004164365 -0.005041447 -0.001922326 -0.004450421 -0.003606226 -0.000289963 -0.001481319 -0.003382213 0.001229001 0.001284169 0.049125280 0.013171236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.490313354478 -611.490371340718 -0.000057986240 -611.490370220835 0.000001119883 -611.490371720860 -0.000001500025 -611.490371769599 -0.000000048739 -611.490371781150 -0.000000011551 -611.490371783714 -0.000000002564 -611.490371783750 -0.000000000036 -611.490371783776 -0.000000000026 -611.490371783786 -0.000000000011 -611.490371784 10 6.084101644059e+02 -3.161273227576e+03 1.072898369563e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 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 -18.734870 -14.020539 -14.004386 -9.991525 -9.945614 -9.938950 -9.923183 -9.898964 -9.898653 -9.896567 -9.894985 -9.892810 -9.892037 -9.881050 -0.943817 -0.867944 -0.835926 -0.760763 -0.716259 -0.666880 -0.662041 -0.635680 -0.600593 -0.557921 -0.549359 -0.544889 -0.486049 -0.469756 -0.466005 -0.432561 -0.428777 -0.407139 -0.395972 -0.390722 -0.375613 -0.364667 -0.364091 -0.354999 -0.340199 -0.332544 -0.324111 -0.317006 -0.304557 -0.294295 -0.289229 -0.280914 -0.259833 -0.216645 -0.215331 -0.201281 -0.165070 -0.029267 -0.018045 -0.004265 0.051114 0.059622 0.073187 0.101767 0.102840 0.105081 0.107446 0.110927 0.123640 0.124451 0.141686 0.156633 0.163059 0.165723 0.169775 0.174003 0.177077 0.187376 0.194536 0.203772 0.217028 0.229398 0.234039 0.253595 0.264348 0.273355 0.275987 0.288968 0.294547 0.298711 0.302467 0.312510 0.318356 0.335066 0.342769 0.354787 0.363411 0.367360 0.374396 0.378548 0.390332 0.402734 0.413849 0.420559 0.428524 0.433934 0.446158 0.449670 0.463630 0.472792 0.482303 0.484463 0.496581 0.508266 0.530883 0.550080 0.574120 0.586812 0.601964 0.629559 0.640160 0.654940 0.672382 0.679800 0.690467 0.725515 0.745613 0.755755 0.792168 0.801413 0.815489 0.834918 0.848605 0.895620 0.905627 0.918534 0.940342 0.947828 0.974997 0.989797 1.016454 1.044369 1.059308 1.076417 1.091858 1.114782 1.128578 1.138216 1.155008 1.178497 1.193786 1.226927 1.245159 1.302867 1.334609 1.410435 1.432477 1.485650 1.496036 1.715044 22.320883 22.487527 22.537953 22.579983 22.589988 22.595134 22.642943 22.683199 22.718323 22.725527 22.798765 31.479465 31.496579 41.565647 29.117322 22.045376 22.047189 15.956435 15.957897 15.958146 15.956623 15.954283 15.955256 15.957807 15.955005 15.954807 15.954658 15.957330 2.493012 1.993106 1.847785 1.541609 1.505283 1.588327 1.540837 1.642577 1.546852 1.466146 1.409514 1.488311 1.301089 1.362417 1.430002 1.135448 1.487297 1.629154 1.211270 1.122990 1.489659 1.318529 1.233411 1.549053 1.405862 1.076287 1.604782 1.309768 1.546142 1.296946 1.391678 1.336074 1.303599 1.221175 1.859783 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57.402559 57.392430 57.388839 57.396864 57.397789 57.382644 80.074785 80.070946 105.843424 6.084101644059D+02 PT1217.200S 2017-05-18T09:06:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N 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 -0.198511 -0.340495 -0.709319 0.126346 -0.502140 -0.462823 0.075543 0.489087 -0.709316 -0.384140 -0.433905 -0.454198 -0.452087 0.526080 0.237639 0.240790 0.237211 0.207219 0.303919 0.244852 0.208086 0.219645 0.259254 0.226125 0.224204 0.220784 0.299163 0.300986 0.00000 -9.93895 -9.92318 -9.89896 -9.89865 -9.89657 -9.89499 -9.89281 -9.89204 -9.88105 -0.94382 -0.86794 -0.83593 -0.76076 -0.71626 -0.66688 -0.66204 -0.63568 -0.60059 -0.55792 -0.54936 -0.54489 -0.48605 -0.46976 -0.46601 -0.43256 -0.42878 -0.40714 -0.39597 -0.39072 -0.37561 -0.36467 -0.36409 -0.35500 -0.34020 -0.33254 -0.32411 -0.31701 -0.30456 -0.29429 -0.28923 -0.28091 -0.25983 -0.21665 -0.21533 -0.20128 -0.16507 -0.02927 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0.51537 0.25744 0.51562 0.24270 0.51231 0.25718 0.51378 0.28040 0.48845 0.20599 0.51013 0.24525 0.51147 0.28712 0.51059 0.26932 0.51232 0.22085 0.51805 0.25963 0.51528 0.26870 0.51568 0.27020 0.49614 0.20136 0.49578 0.19972 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N 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 -0.229792 -0.371786 -0.700750 0.061419 -0.443256 -0.416352 0.110592 0.451105 -0.703363 -0.387707 -0.406293 -0.433582 -0.438950 0.505529 0.227187 0.241683 0.230509 0.205828 0.305563 0.244624 0.201412 0.220088 0.266839 0.222317 0.216020 0.214116 0.302500 0.304502 0.00000 -8.83163626e-01 -9.70898996e-01 -1.08813692e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2448 -2.4678 -2.7658 4.3334 -61.2326 -88.5662 -80.6681 -7.0733 -7.8587 -0.7901 15.5897 -11.7439 -3.8458 -7.0733 -7.8587 -0.7901 -94.1423 6.0132 -14.4388 -9.5595 11.8155 -33.3954 -1.8574 0.9792 -11.7957 -30.6807 -1979.3897 -890.2623 -498.3332 -8.9852 -77.9812 1.4134 -41.5372 -39.8585 -19.4918 -583.6043 -486.0981 -217.6826 -2.3467 -48.9942 5.7189 0 -611.4903718 3.322E-9 8.862E-5 11.5905816,-8.7313246,-2.859257,-5.2588008,-5.8427759,-0.5873881 C01 [X(C11H14N2O1)] -0.8831636 -0.970899 -1.0881369 @ -0.000101698 0.000099293 0.000022730 0.000024105 0.000090152 -0.000273923 -0.000031072 0.000004745 -0.000029350 -0.000243545 0.000245107 -0.000266036 0.000034906 -0.000135650 0.000252580 0.000058037 0.000030015 0.000068482 0.000176301 -0.000247332 0.000275991 0.000001899 -0.000137048 0.000001802 -0.000033924 -0.000036855 0.000013926 0.000149277 -0.000060481 -0.000071719 -0.000074336 0.000057491 -0.000030532 -0.000081097 -0.000002153 -0.000003074 0.000065234 -0.000035539 -0.000033610 -0.000018762 0.000062762 0.000105791 0.000009322 -0.000005515 -0.000054545 0.000009499 0.000037067 -0.000028853 0.000016538 0.000017982 0.000030296 -0.000006795 -0.000017454 -0.000001862 0.000011293 0.000004475 0.000012747 0.000017415 0.000011376 -0.000013590 -0.000013293 0.000010859 -0.000011671 0.000013026 -0.000006803 -0.000001334 -0.000008962 0.000032244 0.000001375 0.000002927 -0.000016717 0.000020792 0.000007488 -0.000005569 0.000009742 -0.000010855 -0.000002422 0.000005222 0.000011231 0.000001657 -0.000002184 0.000015842 0.000004313 0.000000808 176.13049999999993 AuxInfo=1/0/N:9,6,10,11,12,13,5,8,14,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:28O1NNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s4;s4;s6;s8;s8;s10;s11;s3s12s13;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000052683 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:9,6,10,11,12,13,5,8,14,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:28O1NNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s4;s4;s6;s8;s8;s10;s11;s3s12s13;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23794.inp" -scrdir="/scratch/" chk=000052683-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 000052683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000101 0.025681 0.007443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.722377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.4743355744 168 392 168 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:9,6,10,11,12,13,5,8,14,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:28O1NNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s4;s4;s6;s8;s8;s10;s11;s3s12s13;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423299 0.000000 6.934331 7.299095 0.000000 2.627241 2.131550 5.792585 0.000000 3.390887 1.490291 6.688970 1.585828 0.000000 3.326516 3.212232 6.522930 1.556684 2.634749 0.000000 1.249997 1.394201 6.612320 1.581077 2.142328 2.585780 0.000000 3.350807 3.273758 4.270266 1.523235 2.645847 2.567962 2.607079 0.000000 4.826690 4.350328 6.518915 2.601376 3.317037 1.542884 3.977238 3.132897 0.000000 3.288929 4.097629 3.739796 2.550735 3.868360 3.345368 3.069568 1.420626 4.079739 0.000000 4.697220 4.128635 3.739709 2.574438 3.127364 3.477992 3.824293 1.418054 3.457809 2.430299 0.000000 4.580953 5.372163 2.454849 3.853224 5.045744 4.592290 4.430149 2.464979 5.047497 1.407151 2.813174 0.000000 5.686453 5.399173 2.454993 3.872565 4.502584 4.693461 4.989362 2.467626 4.559086 2.818131 1.409406 2.446061 0.000000 5.658612 5.944707 1.397539 4.395141 5.326807 5.173239 5.256455 2.872730 5.270078 2.461477 2.459158 1.425540 1.424174 0.000000 4.130508 2.183542 7.502317 2.281730 1.104434 2.716844 2.925714 3.469815 3.104897 4.746180 3.811525 5.930567 5.211086 6.146946 0.000000 4.105243 2.180301 6.304510 2.280542 1.102838 3.498409 2.902675 2.755769 3.917556 4.030007 2.789385 4.990033 4.051408 5.020784 1.813726 0.000000 3.214505 3.857608 6.365354 2.167108 3.546616 1.106975 2.871240 2.794170 2.181733 3.083872 3.883326 4.281328 4.895152 5.078887 3.776926 4.374319 0.000000 3.376129 3.089577 7.593889 2.180585 2.776365 1.109051 2.692302 3.505081 2.184400 4.274776 4.431138 5.592566 5.716684 6.228655 2.575347 3.810196 1.776020 0.000000 2.931939 1.022015 8.120402 3.153564 2.303370 4.163054 2.213095 4.238236 5.290107 4.993605 5.025950 6.228133 6.257270 6.799494 2.790594 2.786260 4.794723 3.882279 0.000000 5.182173 4.864187 5.594619 2.874253 3.761077 2.197573 4.376138 2.824733 1.103939 3.662353 2.880972 4.377486 3.746694 4.431706 3.773857 4.129301 2.542789 3.109146 5.854191 0.000000 5.290779 4.278174 6.960615 2.884468 3.036777 2.204466 4.263986 3.529368 1.106921 4.714035 3.578818 5.670632 4.765404 5.713265 2.557521 3.513888 3.112548 2.557480 5.130477 1.787297 0.000000 5.478583 5.196514 7.303803 3.551643 4.281024 2.189429 4.765527 4.131035 1.105228 4.907110 4.499625 5.839408 5.501653 6.119005 3.926236 4.962121 2.519853 2.514933 6.093958 1.787825 1.785123 0.000000 2.592068 4.031098 4.620465 2.742264 4.146739 3.368737 2.772410 2.176374 4.409299 1.096148 3.425252 2.168416 3.914166 3.450363 5.005053 4.521808 2.875430 4.129036 4.863060 4.192022 5.141553 5.110764 0.000000 5.191561 4.110216 4.613752 2.794388 2.840739 3.602060 4.137348 2.182306 3.319686 3.431220 1.097217 3.910255 2.161405 3.443303 3.299478 2.341582 4.265891 4.418022 4.947006 2.891647 3.098256 4.379843 4.341162 0.000000 4.975710 6.136940 2.694073 4.721974 5.983462 5.371650 5.077751 3.453871 5.919610 2.171835 3.910389 1.097267 3.443152 2.186265 6.888601 5.984270 4.884602 6.328986 6.945248 5.264044 6.632501 6.618248 2.492060 5.007502 0.000000 6.706003 6.179461 2.697020 4.748377 5.153718 5.521234 5.929694 3.456181 5.160273 3.915368 2.175264 3.444216 1.097271 2.186378 5.758378 4.550447 5.817364 6.519771 6.992878 4.304667 5.207018 6.074749 5.011401 2.481780 4.355978 0.000000 7.737786 7.862387 1.015357 6.378677 7.124475 7.110900 7.304586 4.871325 6.937180 4.564143 4.074378 3.377838 2.674050 2.107572 7.880230 6.625333 7.057928 8.185382 8.669270 5.969182 7.265339 7.728997 5.515325 4.773776 3.706419 2.483966 0.000000 7.193090 7.846072 1.015383 6.367596 7.376452 7.061336 7.039904 4.867740 7.172277 4.069535 4.561163 2.670740 3.376762 2.106332 8.232027 7.064210 6.765399 8.121589 8.651082 6.266075 7.712823 7.901998 4.777657 5.507516 2.477251 3.709138 1.743401 0.000000 C11H14N2O 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 0 176.13049999999993 AuxInfo=1/0/N:9,6,10,11,12,13,5,8,14,7,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1/rA:28O1NNCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2s4;s4;s1s2s4;s4;s6;s8;s8;s10;s11;s3s12s13;s5;s5;s6;s6;s2;s9;s9;s9;s10;s11;s12;s13;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1816194 0.4369519 0.3912312 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= 6328 NPrTT= 32214 LenC2= 5935 LenP2D= 20394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.42D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -611.199229941900 -611.156451541871 0.042778400030 -611.363769025296 -0.207317483425 -611.349543339555 0.014225685741 -611.458757450332 -0.109214110777 -611.489227917297 -0.030470466966 -611.490033597093 -0.000805679795 -611.490426830796 -0.000393233703 -611.490443877862 -0.000017047066 -611.490444788574 -0.000000910713 -611.490384819951 0.000059968623 -611.490384880989 -0.000000061038 -611.490384946112 -0.000000065123 -611.490385038975 -0.000000092863 -611.490385055970 -0.000000016995 -611.490385056506 -0.000000000536 -611.490385056518 -0.000000000012 -611.490385056528 -0.000000000010 -611.490385057 18 6.084101128886e+02 -3.161273255333e+03 1.072898421813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191895. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 3.22D+02 1.13D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 7.47D+01 1.79D+00. 84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 2.42D-01 5.60D-02. 84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 1.12D-04 1.18D-03. 52 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 7.95D-09 6.66D-06. 5 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 6.13D-13 6.93D-08. 2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 4.76D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.533 1.954 116.936 3.458 19.910 106.644 305.959 3.572 217.911 7.027 76.650 206.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1398.300S 2017-05-18T09:12:04.000+02:00 -18.73487 -14.02055 -14.00438 -9.99153 -9.94561 -9.93896 -9.92319 -9.89896 -9.89865 -9.89656 -9.89498 -9.89281 -9.89203 -9.88105 -0.94382 -0.86795 -0.83592 -0.76076 -0.71626 -0.66688 -0.66204 -0.63568 -0.60060 -0.55792 -0.54936 -0.54489 -0.48605 -0.46975 -0.46600 -0.43256 -0.42878 -0.40714 -0.39597 -0.39072 -0.37561 -0.36466 -0.36409 -0.35500 -0.34020 -0.33254 -0.32411 -0.31701 -0.30456 -0.29429 -0.28923 -0.28091 -0.25983 -0.21664 -0.21534 -0.20128 -0.16507 -0.02927 -0.01805 -0.00427 0.05111 0.05963 0.07318 0.10176 0.10284 0.10508 0.10745 0.11093 0.12363 0.12445 0.14169 0.15663 0.16307 0.16572 0.16978 0.17400 0.17708 0.18737 0.19453 0.20378 0.21703 0.22940 0.23404 0.25361 0.26435 0.27335 0.27598 0.28898 0.29455 0.29871 0.30249 0.31251 0.31836 0.33506 0.34277 0.35479 0.36341 0.36736 0.37438 0.37856 0.39033 0.40278 0.41385 0.42056 0.42852 0.43394 0.44616 0.44966 0.46363 0.47279 0.48230 0.48447 0.49658 0.50829 0.53087 0.55008 0.57408 0.58680 0.60197 0.62955 0.64016 0.65498 0.67240 0.67979 0.69046 0.72552 0.74559 0.75574 0.79215 0.80142 0.81550 0.83492 0.84859 0.89562 0.90562 0.91853 0.94035 0.94782 0.97499 0.98979 1.01646 1.04438 1.05935 1.07642 1.09186 1.11479 1.12858 1.13823 1.15502 1.17850 1.19378 1.22694 1.24516 1.30289 1.33460 1.41044 1.43248 1.48566 1.49604 1.71502 22.32089 22.48752 22.53795 22.57998 22.58999 22.59513 22.64295 22.68320 22.71832 22.72553 22.79877 31.47945 31.49658 41.56565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O N N 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 -0.229759 -0.371722 -0.700827 0.061272 -0.443170 -0.416234 0.110504 0.451194 -0.703427 -0.387697 -0.406367 -0.433568 -0.439070 0.505665 0.227161 0.241663 0.230489 0.205820 0.305563 0.244652 0.201419 0.220104 0.266839 0.222321 0.216028 0.214143 0.302499 0.304506 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 O N N C C C C C C C C C C C -0.229759 -0.066159 -0.093823 0.061272 0.025655 0.020074 0.110504 0.451194 -0.037252 -0.120857 -0.184046 -0.217541 -0.224927 0.505665 0.00000 -8.81801746e-01 1.13931339e+00 9.11562134e-01 1.76533490e+02 1.95401670e+00 1.16936058e+02 3.45835285e+00 1.99099719e+01 1.06643572e+02 -6.3664 -0.0004 -0.0003 0.0005 4.8945 10.8613 46.2762 66.1345 95.6165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.1864 66.1118 95.6132 119.1334 140.6019 149.5725 187.9734 224.4852 280.3465 299.2205 310.4165 336.9041 366.7916 377.2904 399.1416 409.0170 427.8098 520.6622 547.9962 588.2483 619.3046 636.6861 676.6919 731.2969 743.9327 781.9629 815.4778 818.1305 830.6689 864.3414 914.3857 937.3892 962.7942 969.7634 986.5410 1000.5577 1005.9367 1018.2688 1087.2898 1106.7250 1121.1038 1130.5449 1135.4211 1168.9865 1195.9071 1237.5539 1244.1797 1298.7577 1313.5858 1317.0657 1331.1952 1338.5344 1373.8672 1389.4140 1432.4319 1462.1940 1475.2924 1484.6392 1485.8591 1519.2439 1576.1342 1632.3389 1644.1144 1725.8013 2975.2171 2978.5041 3007.9531 3034.1856 3068.5056 3076.9550 3086.2031 3108.2469 3117.1254 3132.7342 3146.0866 3543.4442 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