Gaussian 09 GINC-KIMIK2027 CBGUSER 000169148 EM64L-G09RevD.01 8-Sep-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 184.11119999999994 0 1 AuxInfo=1/0/N:13,14,8,7,10,9,11,12,4,5,6,3,1,2/CRV:7.3,8.3,11.2,14.1/rA:32OO1NNNN2CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s6;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s5;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8156.inp" -scrdir="/scratch/" chk=000169148.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 000169148 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 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 11 26 11 10 12 22 9 23 24 12 13 25 12 14 8 9 15 16 10 17 18 11 19 20 21 27 28 29 30 31 32 1.3595 0.9809 1.2243 1.4436 1.3931 1.0159 1.4625 1.0193 1.0188 1.3889 1.4448 1.0149 1.305 1.4559 1.5373 1.5362 1.0979 1.0969 1.528 1.0963 1.0957 1.5183 1.0959 1.096 1.0957 1.0946 1.0945 1.0939 1.0949 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 10 12 9 9 23 12 12 13 12 8 8 8 9 9 15 7 7 7 10 10 17 4 4 4 7 7 11 3 3 3 8 8 20 1 1 2 3 3 5 5 5 5 27 27 28 6 6 6 30 30 31 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 12 22 22 23 24 24 13 25 25 14 9 15 16 15 16 16 10 17 18 17 18 18 7 11 19 11 19 19 8 20 21 20 21 21 2 9 9 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 111.8524 127.3874 114.5671 118.0156 109.5733 110.3564 106.0332 124.5409 119.4305 113.7621 118.1492 114.5203 109.0793 109.4592 109.2954 108.0217 106.1306 112.4064 109.9624 110.0931 108.9289 108.1546 107.136 111.5429 108.1527 107.7357 111.9945 109.7806 107.4559 110.9967 108.9223 110.4344 109.6043 110.0308 106.7495 122.5988 111.9213 125.4799 114.4151 125.3122 120.2727 111.0652 109.7193 110.9184 107.9304 109.4222 107.6776 111.7502 112.0969 108.528 110.6125 106.8426 106.7185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 12 12 12 22 22 22 10 10 22 22 23 23 23 24 24 24 13 13 25 25 12 12 12 25 25 25 14 14 12 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 4 4 7 7 19 19 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 9 8 20 21 8 20 21 5 6 5 6 7 11 19 7 11 19 3 6 3 6 27 28 29 27 28 29 3 5 30 31 32 10 17 18 10 17 18 10 17 18 4 11 19 4 11 19 4 11 19 3 20 21 3 20 21 3 20 21 1 2 1 2 1 2 -0.1608 179.9261 -89.6212 149.6159 32.6901 92.4273 -28.3356 -145.2614 -179.9442 0.0798 -2.0546 177.9694 54.2287 177.8134 -66.3188 -62.168 61.4167 177.2845 -29.9076 150.0697 168.2892 -11.7335 -46.1125 -165.3557 75.8057 116.5995 -2.6438 -121.4823 179.9729 -0.0018 65.6342 -59.1895 -176.8035 177.6305 56.0919 -61.7261 -59.5443 178.9171 61.0991 56.1767 -65.3619 176.8201 63.8441 -57.5348 -176.8141 -58.8642 179.7569 60.4776 -173.9168 64.7043 -54.575 -59.8365 60.5228 177.618 62.2899 -177.3508 -60.2556 178.4101 -61.2306 55.8646 175.9451 -3.9649 -60.7433 119.3467 59.8949 -120.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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= 7260 NPrTT= 36394 LenC2= 6685 LenP2D= 22027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.90D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00196 0.00221 0.00274 0.00357 0.00383 0.00468 0.00708 0.00769 0.01110 0.01563 0.01650 0.01820 0.02236 0.02764 0.03465 0.03501 0.03649 0.04165 0.04275 0.04690 0.04759 0.04813 0.05245 0.05494 0.06466 0.07221 0.07537 0.08445 0.08532 0.09435 0.09950 0.10062 0.12248 0.12390 0.13090 0.14750 0.15223 0.15588 0.15869 0.15919 0.15980 0.16065 0.16100 0.16119 0.16244 0.16403 0.17611 0.18804 0.20514 0.21166 0.22138 0.22548 0.23343 0.24477 0.25013 0.25700 0.27615 0.28073 0.29062 0.29962 0.30940 0.32396 0.33860 0.33915 0.34022 0.34077 0.34118 0.34166 0.34226 0.34261 0.34293 0.34321 0.34442 0.34451 0.34510 0.36137 0.37765 0.39746 0.41571 0.43970 0.44537 0.45059 0.45305 0.46280 0.48003 0.50407 0.51316 0.69317 0.91097 RFO step: Lambda=-3.43946104D-08. 1 2 0.00120317 0.00000071 0.00000105 0.00000095 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.64418 1.88087 2.36332 2.78093 2.64968 1.92756 2.76509 1.92771 1.93278 2.66018 2.76656 1.92240 2.49455 2.78260 2.91320 2.97158 2.09969 2.09250 2.92726 2.08935 2.09606 2.88065 2.09661 2.09542 2.08491 2.10142 2.08570 2.09033 2.11029 2.10876 2.08536 1.90326 2.10539 2.05131 2.05611 2.02101 2.00598 2.01442 2.18953 2.02756 2.06600 2.06493 1.99467 1.92110 1.92445 1.86150 1.88526 1.87193 1.97668 1.93672 1.91115 1.87573 1.88979 1.87010 2.01166 1.88784 1.92903 1.90742 1.86160 1.86065 2.00117 1.88113 1.86611 1.92199 1.89518 1.89521 2.13393 1.94504 2.20399 2.00016 2.09226 2.19024 1.97771 1.90902 1.93266 1.87035 1.88924 1.88151 1.98845 1.97087 1.89586 1.86959 1.87313 1.85935 -0.03028 3.08964 -1.38348 2.75282 0.71811 1.35537 -0.79152 -2.82622 -3.08475 0.02396 0.46066 -2.71382 0.70313 2.84341 -1.40887 -1.71636 0.42392 2.45482 0.18435 -2.92222 -2.97258 0.20403 -1.35615 2.84161 0.77051 1.80109 -0.28434 -2.35544 -3.00453 0.10034 0.85092 -1.28714 2.93759 -3.00524 1.16658 -0.89426 -0.91125 -3.02261 1.19973 1.15054 -0.96082 -3.02166 1.10549 -1.02430 -3.02943 -1.02153 3.13186 1.12673 -3.02894 1.12445 -0.88068 -1.07510 1.04965 3.12264 1.07035 -3.08808 -1.01509 3.08507 -1.07336 0.99964 2.89146 -0.27286 -1.18909 1.92978 0.81666 -2.34766 -0.00006 0.00000 0.00004 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 -0.00001 0.00000 -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 -0.00001 -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 0.00001 0.00000 0.00000 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 -0.00007 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00010 0.00005 0.00004 0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00012 -0.00025 -0.00021 -0.00024 -0.00003 -0.00003 0.00004 -0.00010 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00004 -0.00005 0.00004 -0.00004 -0.00002 0.00003 0.00003 0.00001 -0.00009 0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00004 -0.00002 0.00002 0.00005 -0.00004 0.00002 -0.00002 -0.00002 0.00006 0.00000 -0.00004 -0.00004 0.00042 0.00036 0.00035 0.00009 0.00003 0.00002 -0.00023 -0.00024 0.00007 0.00006 -0.00064 -0.00059 -0.00066 0.00035 0.00040 0.00033 0.00009 0.00010 0.00018 0.00019 0.00072 0.00081 0.00077 0.00063 0.00072 0.00068 0.00001 0.00000 0.00042 0.00046 0.00046 -0.00014 -0.00008 -0.00011 -0.00012 -0.00007 -0.00010 -0.00011 -0.00005 -0.00008 -0.00005 -0.00010 -0.00011 -0.00007 -0.00011 -0.00012 -0.00010 -0.00015 -0.00016 0.00035 0.00039 0.00039 0.00029 0.00033 0.00033 0.00029 0.00033 0.00033 -0.00021 -0.00022 -0.00016 -0.00017 -0.00010 -0.00011 -0.00010 0.00000 0.00003 -0.00001 0.00006 -0.00002 0.00003 0.00000 0.00001 0.00002 -0.00007 -0.00001 0.00000 0.00002 0.00002 -0.00008 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00003 0.00000 0.00004 0.00010 -0.00003 -0.00004 0.00000 0.00005 -0.00002 -0.00002 -0.00006 -0.00003 0.00005 -0.00007 0.00004 0.00004 -0.00004 0.00002 -0.00001 -0.00005 0.00008 -0.00005 0.00001 0.00003 -0.00011 0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00004 0.00004 -0.00008 0.00016 -0.00006 -0.00011 -0.00001 0.00007 -0.00003 -0.00003 0.00004 -0.00004 -0.00007 0.00014 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00006 -0.00009 -0.00011 0.00037 0.00034 0.00032 -0.00039 -0.00052 -0.00080 -0.00093 -0.00031 -0.00039 -0.00040 -0.00022 -0.00030 -0.00031 -0.00101 -0.00088 -0.00012 0.00002 0.00033 0.00033 0.00036 -0.00058 -0.00058 -0.00055 -0.00038 -0.00052 0.00118 0.00113 0.00110 0.00039 0.00028 0.00031 0.00047 0.00036 0.00038 0.00041 0.00030 0.00032 0.00053 0.00067 0.00062 0.00045 0.00059 0.00054 0.00046 0.00059 0.00054 0.00035 0.00037 0.00038 0.00041 0.00043 0.00044 0.00044 0.00046 0.00047 -0.00027 -0.00027 -0.00031 -0.00031 -0.00025 -0.00026 -0.00017 0.00000 0.00007 -0.00002 0.00006 -0.00002 0.00013 0.00005 0.00006 0.00003 -0.00006 0.00000 0.00001 0.00006 0.00004 -0.00012 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00006 -0.00002 0.00004 0.00000 0.00006 -0.00002 -0.00028 -0.00026 -0.00025 0.00003 -0.00004 0.00003 -0.00016 -0.00005 0.00007 -0.00010 0.00006 0.00005 -0.00002 0.00006 -0.00006 -0.00002 0.00004 -0.00007 0.00004 0.00006 -0.00010 -0.00006 0.00000 0.00009 0.00002 0.00000 0.00001 -0.00001 0.00006 -0.00008 0.00002 0.00003 0.00007 -0.00010 0.00017 -0.00005 -0.00013 -0.00002 0.00000 0.00001 -0.00006 0.00006 0.00000 -0.00011 0.00016 -0.00004 -0.00003 0.00005 -0.00003 -0.00003 -0.00004 0.00035 0.00027 0.00025 0.00046 0.00037 0.00035 -0.00062 -0.00076 -0.00074 -0.00087 -0.00094 -0.00098 -0.00106 0.00014 0.00010 0.00002 -0.00092 -0.00078 0.00006 0.00021 0.00105 0.00114 0.00113 0.00005 0.00013 0.00012 -0.00037 -0.00052 0.00159 0.00159 0.00155 0.00025 0.00020 0.00020 0.00034 0.00029 0.00029 0.00030 0.00025 0.00025 0.00048 0.00057 0.00051 0.00039 0.00048 0.00041 0.00035 0.00045 0.00038 0.00070 0.00076 0.00077 0.00070 0.00076 0.00077 0.00073 0.00079 0.00080 -0.00048 -0.00049 -0.00047 -0.00048 -0.00036 -0.00037 2.64400 1.88088 2.36339 2.78091 2.64973 1.92754 2.76522 1.92776 1.93284 2.66021 2.76649 1.92240 2.49456 2.78266 2.91324 2.97146 2.09970 2.09248 2.92727 2.08937 2.09604 2.88065 2.09661 2.09539 2.08492 2.10146 2.08569 2.09033 2.11026 2.10883 2.08534 1.90331 2.10539 2.05137 2.05609 2.02073 2.00572 2.01418 2.18956 2.02751 2.06602 2.06477 1.99462 1.92116 1.92435 1.86156 1.88531 1.87192 1.97674 1.93666 1.91113 1.87577 1.88972 1.87014 2.01172 1.88774 1.92897 1.90742 1.86169 1.86067 2.00117 1.88114 1.86609 1.92205 1.89509 1.89523 2.13397 1.94511 2.20388 2.00033 2.09221 2.19012 1.97769 1.90902 1.93267 1.87029 1.88930 1.88151 1.98834 1.97103 1.89582 1.86956 1.87317 1.85932 -0.03031 3.08960 -1.38313 2.75309 0.71836 1.35582 -0.79115 -2.82588 -3.08537 0.02320 0.45992 -2.71469 0.70219 2.84243 -1.40993 -1.71622 0.42402 2.45484 0.18343 -2.92300 -2.97251 0.20424 -1.35509 2.84275 0.77164 1.80114 -0.28421 -2.35532 -3.00491 0.09981 0.85251 -1.28555 2.93915 -3.00499 1.16679 -0.89406 -0.91091 -3.02232 1.20002 1.15084 -0.96057 -3.02142 1.10597 -1.02373 -3.02893 -1.02115 3.13234 1.12714 -3.02859 1.12490 -0.88030 -1.07440 1.05041 3.12341 1.07105 -3.08732 -1.01432 3.08580 -1.07257 1.00043 2.89099 -0.27335 -1.18955 1.92929 0.81630 -2.34804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.004602 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.870033e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14 11 26 11 10 12 22 9 23 24 12 13 25 12 14 8 9 15 16 10 17 18 11 19 20 21 27 28 29 30 31 32 1.3992 0.9953 1.2506 1.4716 1.4021 1.02 1.4632 1.0201 1.0228 1.4077 1.464 1.0173 1.3201 1.4725 1.5416 1.5725 1.1111 1.1073 1.549 1.1056 1.1092 1.5244 1.1095 1.1088 1.1033 1.112 1.1037 1.1062 1.1167 1.1159 1.1035 -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 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 11 10 10 12 9 9 23 12 12 13 12 8 8 8 9 9 15 7 7 7 10 10 17 4 4 4 7 7 11 3 3 3 8 8 20 1 1 2 3 3 5 5 5 5 27 27 28 6 6 6 30 30 31 1 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 26 12 22 22 23 24 24 13 25 25 14 9 15 16 15 16 16 10 17 18 17 18 18 7 11 19 11 19 19 8 20 21 20 21 21 2 9 9 5 6 6 27 28 29 28 29 29 30 31 32 31 32 32 109.049 120.6298 117.5312 117.8063 115.7953 114.9341 115.4179 125.451 116.1704 118.373 118.3117 114.2863 110.0708 110.2629 106.6561 108.0176 107.2539 113.2552 110.9658 109.5007 107.4716 108.2768 107.1486 115.2596 108.1653 110.5255 109.2871 106.6617 106.6075 114.6585 107.7806 106.9199 110.1222 108.5856 108.5877 122.2653 111.4425 126.2791 114.6009 119.8775 125.4916 113.3143 109.379 110.7335 107.1629 108.2456 107.8027 113.9298 112.9225 108.6247 107.1198 107.3222 106.533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 12 12 12 22 22 22 10 10 22 22 23 23 23 24 24 24 13 13 25 25 12 12 12 25 25 25 14 14 12 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 4 4 7 7 19 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 12 12 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 9 8 20 21 8 20 21 5 6 5 6 7 11 19 7 11 19 3 6 3 6 27 28 29 27 28 29 3 5 30 31 32 10 17 18 10 17 18 10 17 18 4 11 19 4 11 19 4 11 19 3 20 21 3 20 21 3 20 21 1 2 1 2 1 -1.735 177.0235 -79.2676 157.7248 41.1448 77.657 -45.3506 -161.9307 -176.7432 1.3728 26.3938 -155.4902 40.2867 162.9155 -80.7226 -98.3401 24.2888 140.6507 10.5625 -167.4311 -170.3162 11.6902 -77.7014 162.8124 44.147 103.1949 -16.2914 -134.9568 -172.1471 5.7489 48.7538 -73.7477 168.3116 -172.1878 66.8402 -51.2374 -52.2108 -173.1828 68.7396 65.921 -55.051 -173.1286 63.34 -58.688 -173.5738 -58.5295 179.4425 64.5566 -173.5455 64.4264 -50.4594 -61.5989 60.1402 178.9143 61.3267 -176.9341 -58.1601 176.7617 -61.4991 57.2749 165.6687 -15.6335 -68.1297 110.5681 46.791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.11119999999994 AuxInfo=1/0/N:13,14,8,7,10,9,11,12,4,5,6,3,1,2/CRV:7.3,8.3,11.2,14.1/rA:32OO1NNNN2CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s6;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s5;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267278 0.000000 4.500359 5.542606 0.000000 3.629998 2.714399 5.298255 0.000000 5.142244 6.706218 2.338585 7.132959 0.000000 5.063194 5.883455 2.396963 6.566530 2.336562 0.000000 2.937680 3.504095 2.972328 2.479704 4.794628 4.657387 0.000000 3.552777 3.655953 2.449337 3.079024 4.496057 3.676812 1.537348 0.000000 2.386395 2.441740 4.383810 1.462541 5.957085 5.705814 1.536197 2.585265 0.000000 4.663997 5.115970 1.443561 4.488019 3.728598 3.025051 2.547334 1.527972 3.936626 0.000000 1.359506 1.224284 4.717495 2.414140 5.879265 5.418053 2.532266 3.057394 1.518343 4.454447 0.000000 4.720660 5.890133 1.393051 6.226313 1.388865 1.305041 4.007305 3.359654 5.222154 2.542945 5.177164 0.000000 4.930323 6.809341 2.856241 7.064926 1.444791 3.636648 4.677525 4.847158 5.758687 4.269548 5.811723 2.508357 0.000000 5.809272 6.745647 3.699018 7.800359 2.693376 1.455943 5.939742 5.050048 6.865828 4.476286 6.359685 2.369744 4.040960 0.000000 3.930311 4.409589 3.328321 2.720438 5.311169 5.343164 1.097877 2.161525 2.163294 2.780262 3.473110 4.572698 5.090684 6.688979 0.000000 2.654665 3.918997 2.607117 3.403132 4.026243 4.345811 1.096912 2.165690 2.146103 2.759502 2.790917 3.503994 3.706657 5.508254 1.754340 0.000000 3.068787 3.114697 2.712196 3.420882 4.322929 3.200471 2.171643 1.096276 2.811869 2.150184 2.691790 3.171493 4.816982 4.433442 3.071037 2.535308 0.000000 4.250152 3.773073 3.376580 2.789401 5.512059 4.448420 2.172842 1.095655 2.856378 2.139724 3.438860 4.298465 5.919152 5.826491 2.503637 3.073803 1.763545 0.000000 2.627765 3.109866 4.972498 2.077624 6.368687 6.464226 2.168030 3.518183 1.095895 4.711804 2.122410 5.831640 5.922588 7.571792 2.497255 2.439453 3.797680 3.855582 0.000000 5.362179 5.786353 2.076318 4.641412 4.371932 3.989185 2.792957 2.158602 4.240608 1.095961 5.064999 3.357803 4.726199 5.420521 2.576050 3.100941 3.057556 2.473804 4.895498 0.000000 5.356411 5.548974 2.094946 5.123300 4.063814 2.782368 3.492809 2.163810 4.741489 1.095672 5.086543 2.739672 4.897722 4.197204 3.767850 3.774991 2.485635 2.445250 5.620047 1.758905 0.000000 4.686455 5.963809 1.015885 5.465751 2.472119 3.276549 3.011417 2.970658 4.464381 2.082139 4.991905 2.074142 2.482712 4.441431 3.144174 2.452110 3.412233 3.898719 4.849007 2.275207 2.919321 0.000000 4.405868 3.726912 5.429765 1.019338 7.417830 6.972847 2.639644 3.332205 2.043763 4.538422 3.310356 6.520647 7.290344 8.288125 2.447056 3.611796 3.943566 2.944100 2.403572 4.445919 5.220252 5.481261 0.000000 3.910836 2.632540 5.163271 1.018827 7.074067 6.184727 2.710901 2.754588 2.052732 4.183084 2.630466 6.022157 7.212386 7.426447 3.060058 3.714625 3.001620 2.204728 2.935929 4.427683 4.624343 5.504942 1.628106 0.000000 5.774988 7.337840 3.264088 8.003132 1.014889 2.565156 5.730657 5.348495 6.821041 4.588169 6.591682 2.084263 2.073424 2.338257 6.299868 4.964415 5.046927 6.340458 7.245575 5.278864 4.766587 3.472939 8.344579 7.902024 0.000000 0.980905 2.387271 5.065166 4.359055 5.412197 5.196676 3.832883 4.216838 3.260137 5.291251 1.950171 5.042122 5.305958 5.732451 4.864139 3.542520 3.525450 4.885541 3.533700 6.094782 5.857990 5.350592 5.218604 4.525555 5.899768 0.000000 3.930380 5.923390 2.900557 6.268969 2.102934 3.830805 3.997362 4.389913 4.893629 4.159717 4.884128 2.761559 1.094571 4.356269 4.518227 2.952604 4.309131 5.480565 4.985813 4.675077 4.915326 2.550980 6.560957 6.496740 2.793811 4.340222 0.000000 5.575403 7.578080 3.921160 8.014606 2.086220 4.348048 5.681525 5.895488 6.657398 5.345708 6.597180 3.379216 1.094451 4.422088 6.113464 4.666408 5.784251 6.976673 6.740948 5.810466 5.922000 3.561634 8.274940 8.194966 2.225783 5.832714 1.770174 0.000000 5.494219 7.302929 2.875683 7.155247 2.100646 4.199090 4.701001 4.966861 5.917748 4.219097 6.238447 2.942614 1.093934 4.789242 4.876083 3.779070 5.171018 5.981961 6.017719 4.421571 4.922821 2.184917 7.227240 7.350723 2.816943 6.012804 1.786367 1.766815 0.000000 6.723582 7.765365 4.071116 8.648089 2.754185 2.121355 6.640633 5.775825 7.695417 4.961016 7.308012 2.744100 4.133624 1.094943 7.281987 6.154685 5.297973 6.555931 8.359603 5.778528 4.649374 4.696374 9.057115 8.294499 2.163144 6.699948 4.697211 4.384630 4.768758 0.000000 5.373009 6.531293 4.043554 7.829833 2.671209 2.125759 5.991728 5.321188 6.770725 4.960865 6.116648 2.706644 3.776113 1.095189 6.823718 5.432087 4.615750 6.188928 7.379643 5.933727 4.876964 4.664887 8.390500 7.552962 2.206515 5.183101 3.959710 3.988082 4.699045 1.800739 0.000000 6.256446 6.881803 4.475717 8.115410 3.772094 2.081456 6.497318 5.449334 7.311022 4.995828 6.686038 3.262341 5.110284 1.095146 7.292032 6.201390 4.723426 6.083485 8.105096 5.979810 4.532044 5.319622 8.660938 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2.635501 5.694974 5.218169 6.896670 4.550193 6.673950 2.068746 2.143280 2.501274 6.261149 4.998050 4.790389 6.206438 7.299441 5.339893 4.653923 3.514367 8.349428 8.250387 0.000000 0.995315 2.394747 5.514004 4.370960 6.040453 5.252043 3.854755 4.268986 3.281619 5.493872 1.964076 5.415859 6.892778 5.870338 4.883444 3.545661 3.623266 4.818932 3.487196 6.276674 6.019849 5.607094 5.276881 4.384656 6.163828 0.000000 6.014878 7.613168 3.046620 7.570323 2.160677 4.309051 5.017540 5.193423 6.341519 4.461279 6.647388 3.043124 1.112022 4.961145 5.170815 4.156355 5.277865 6.248243 6.403284 4.771477 5.100131 2.406755 7.656259 8.094755 2.821650 6.491782 0.000000 7.340203 8.810829 3.915705 9.023086 2.105651 4.497612 6.470202 6.320528 7.834488 5.371991 7.982749 3.418383 1.103706 4.696406 6.692251 5.683244 6.255190 7.336084 8.019105 5.766384 5.702578 3.642622 9.123589 9.433788 2.334345 7.659249 1.783007 0.000000 7.041285 8.228187 2.729712 8.004851 2.124495 4.022879 5.481507 5.247840 6.987690 4.062937 7.399097 2.796916 1.106155 4.696966 5.506802 4.907033 5.440046 6.162581 7.258690 4.235522 4.433639 2.434949 7.945891 8.443988 2.941260 7.523356 1.797337 1.785576 0.000000 6.929147 7.465869 4.024135 8.507129 2.753947 2.179275 6.481731 5.486470 7.608776 4.781751 7.226213 2.708972 4.035462 1.116717 7.128327 6.114757 4.889987 6.204465 8.284195 5.683366 4.347493 4.740365 8.805510 8.441999 2.301421 6.871404 4.898887 4.250539 4.382583 0.000000 5.627644 6.301539 4.192374 7.777607 2.998697 2.166440 5.909463 5.104613 6.767368 4.897461 6.101490 2.855766 4.422927 1.115910 6.758424 5.445092 4.263102 5.890686 7.387018 5.944644 4.686849 4.812462 8.261181 7.678062 2.404485 5.398916 4.959536 4.737757 5.067470 1.796099 0.000000 6.372502 6.433309 4.442973 7.804673 3.918096 2.103306 6.207499 5.029202 7.074084 4.720715 6.473864 3.291153 5.345939 1.103525 7.001600 6.045652 4.221425 5.543185 7.891340 5.745117 4.129718 5.315343 8.207477 7.542010 3.598287 6.177613 6.030963 5.770956 5.680263 1.788479 1.778728 0.000000 1.0036811 0.3051608 0.2867965 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= 173 173 173 174 174 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 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 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 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 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= 7260 NPrTT= 36394 LenC2= 6618 LenP2D= 21666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.82D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -683.812458799223 -683.937795355834 -0.125336556611 -684.039989002940 -0.102193647106 -683.321022369586 0.718966633354 -684.124198844491 -0.803176474905 -684.184271019478 -0.060072174988 -684.194960441341 -0.010689421863 -684.195162811173 -0.000202369832 -684.195177361905 -0.000014550732 -684.195059105138 0.000118256766 -684.195059262069 -0.000000156931 -684.195059293080 -0.000000031011 -684.195059425965 -0.000000132885 -684.195059440972 -0.000000015006 -684.195059441266 -0.000000000294 -684.195059441362 -0.000000000097 -684.195059441369 -0.000000000007 -684.195059441 17 6.817716871616e+02 -3.505288375329e+03 1.185771277612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23712971e+00 4.27464800e-01 -1.77784145e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019905058 -0.003957340 -0.025897254 -0.015087968 -0.014471752 0.032168301 0.010341813 0.002644480 -0.009989970 -0.009598579 0.005431803 0.002965891 0.012783073 -0.005967262 -0.018818993 -0.015161624 0.017527106 0.021102378 0.012662388 -0.004566888 -0.004751215 -0.007500162 -0.001382937 -0.000658477 -0.003163097 0.004821410 0.004503223 -0.002179924 -0.005906311 0.008867664 -0.003269649 0.019862671 -0.009382434 0.004687907 -0.006946801 0.001447748 -0.001148422 0.003581973 -0.003566982 -0.009465083 0.004482319 0.010417551 -0.004528688 0.006791694 -0.002972585 0.006510344 -0.003399278 -0.002866905 0.002554145 -0.005405188 0.003198007 -0.005848113 0.003937240 0.006278571 -0.000071830 -0.001299743 -0.007451790 -0.000265723 0.007257488 -0.004010614 0.003572466 -0.002577973 0.005024981 0.005153863 -0.002442595 -0.002276634 -0.005885406 0.008212668 -0.007490518 -0.002492754 -0.006979770 0.012014985 -0.001458629 0.000415346 0.009592375 0.000126368 -0.009757958 0.005677783 -0.009116325 -0.002397736 -0.003728530 0.003371427 -0.002316906 -0.003775288 -0.001443120 0.007737707 -0.009770521 0.013185302 -0.000720513 -0.002980129 0.002304283 -0.010752492 -0.008439074 0.000526659 -0.001454462 0.005568453 0.032168301 0.008803021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.216665343841 -684.216691309006 -0.000025965165 -684.216690135168 0.000001173838 -684.216691691196 -0.000001556028 -684.216691734371 -0.000000043175 -684.216691749608 -0.000000015237 -684.216691751287 -0.000000001679 -684.216691751340 -0.000000000053 -684.216691751367 -0.000000000027 -684.216691751 9 6.809515348985e+02 -3.470388931463e+03 1.169044177116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 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0.27119 0.51167 0.26430 0.50946 0.24485 0.50938 0.29779 0.51056 0.29239 0.51394 0.24110 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 O N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.414903 -0.239710 -0.378372 -0.622168 -0.417218 -0.136697 -0.416235 -0.360701 -0.151407 -0.424933 0.158506 0.274564 -0.639734 -0.719570 0.198624 0.227589 0.267125 0.192992 0.252251 0.196379 0.251922 0.295294 0.269531 0.312102 0.323976 0.379939 0.216302 0.224026 0.245687 0.192829 0.197049 0.244960 0.00000 1.23073091e+00 1.32761916e-01 -1.58388437e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1282 0.3374 -4.0258 5.1095 -90.1678 -74.8357 -85.9246 -8.4057 -4.5507 0.5307 -6.5251 8.8070 -2.2819 -8.4057 -4.5507 0.5307 105.2734 -22.8931 -12.4651 -15.8301 -12.5395 -34.8708 19.1841 11.0695 2.0729 -9.6178 -3977.1503 -674.2815 -735.4707 -78.6487 124.2699 30.8062 65.1967 161.8491 68.9861 -693.3044 -716.5476 -267.7345 62.9548 57.3035 -29.7404 0 -684.2166918 6.203E-9 1.884E-5 -4.8512525,6.5477787,-1.6965262,-6.2494047,-3.3833468,0.3945551 C01 [X(C8H18N4O2)] 1.2307309 0.1327619 -1.5838844 @ -0.000022823 0.000037487 0.000029534 -0.000010079 -0.000003970 0.000029428 -0.000017567 0.000063518 0.000020182 -0.000030223 -0.000000088 0.000001887 0.000027393 0.000006405 -0.000012299 0.000007647 0.000033780 0.000015466 -0.000053781 -0.000019734 -0.000007385 0.000011171 -0.000006202 0.000016722 0.000066999 0.000020824 -0.000017201 -0.000012450 0.000003772 -0.000011504 0.000030011 -0.000040684 -0.000074403 -0.000004632 -0.000034948 -0.000020127 0.000006078 -0.000000943 0.000033884 0.000001249 -0.000005630 -0.000010621 0.000004218 0.000001726 -0.000002327 0.000003584 0.000007064 0.000002747 -0.000003079 -0.000007722 -0.000001085 -0.000000644 -0.000000311 -0.000007254 -0.000006700 -0.000007525 -0.000002230 0.000001550 -0.000006029 0.000012359 -0.000001878 -0.000010680 0.000007825 0.000000829 -0.000005981 0.000007631 0.000008881 -0.000000702 0.000002880 -0.000000935 -0.000011801 0.000001051 -0.000002733 0.000002591 0.000001356 0.000002599 -0.000004085 -0.000009122 -0.000004496 -0.000003566 -0.000008032 -0.000000787 0.000008332 -0.000003010 0.000003769 0.000003616 0.000011447 -0.000003772 0.000000514 0.000003265 0.000006560 -0.000013605 -0.000004714 -0.000005958 -0.000005424 -0.000006348 184.11119999999994 AuxInfo=1/0/N:13,14,8,7,10,9,11,12,4,5,6,3,1,2/CRV:7.3,8.3,11.2,14.1/rA:32OO1NNNN2CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s6;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s5;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000169148 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.11119999999994 0 1 AuxInfo=1/0/N:13,14,8,7,10,9,11,12,4,5,6,3,1,2/CRV:7.3,8.3,11.2,14.1/rA:32OO1NNNN2CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s6;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s5;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9451.inp" -scrdir="/scratch/" chk=000169148-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 000169148 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 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000194 0.000065 0.066609 0.019417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.726107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 936.1765495375 176 408 176 55 55 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 0 184.11119999999994 AuxInfo=1/0/N:13,14,8,7,10,9,11,12,4,5,6,3,1,2/CRV:7.3,8.3,11.2,14.1/rA:32OO1NNNN2CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s6;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s5;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321688 0.000000 4.985909 5.703502 0.000000 3.653526 2.766077 5.503202 0.000000 5.785226 6.959541 2.364536 7.424357 0.000000 5.140002 5.526022 2.356404 6.338299 2.425271 0.000000 2.998086 3.467022 3.110453 2.564651 4.976322 4.372817 0.000000 3.673223 3.542062 2.543079 3.173512 4.544437 3.314130 1.541600 0.000000 2.416831 2.478682 4.615854 1.463222 6.297515 5.491799 1.572493 2.615982 0.000000 4.919716 5.054907 1.471603 4.547261 3.738212 2.812279 2.581035 1.549039 3.995200 0.000000 1.399238 1.250613 5.002195 2.419814 6.279145 5.229139 2.525859 3.047564 1.524376 4.523560 0.000000 5.120718 5.915189 1.402149 6.326581 1.407706 1.320059 4.012634 3.290380 5.342833 2.496838 5.345042 0.000000 6.496212 7.877886 2.850785 7.958202 1.463999 3.770885 5.403054 5.257986 6.806157 4.312365 7.034997 2.552564 0.000000 5.974223 6.400824 3.696324 7.607694 2.842312 1.472491 5.728241 4.711396 6.724932 4.276247 6.229360 2.398859 4.280318 0.000000 3.970938 4.389337 3.371695 2.782175 5.428056 5.063954 1.111110 2.187865 2.169998 2.778155 3.464088 4.533409 5.606913 6.484369 0.000000 2.692594 3.875735 2.856810 3.475294 4.316474 4.156550 1.107305 2.187472 2.185409 2.886692 2.778510 3.598664 4.664320 5.411984 1.786208 0.000000 3.251491 3.095596 2.787862 3.636027 4.303248 2.737908 2.195157 1.105639 2.938239 2.156470 2.783151 3.041081 5.268390 3.979544 3.109722 2.510362 0.000000 4.259186 3.510049 3.466272 2.800295 5.545802 4.063650 2.179089 1.109186 2.796003 2.169672 3.303238 4.226248 6.270861 5.411807 2.578699 3.097988 1.782109 0.000000 2.543049 3.211509 5.158194 2.123764 6.693727 6.235299 2.168899 3.527956 1.109477 4.747743 2.126366 5.918229 7.028408 7.441457 2.484094 2.408369 3.872093 3.822786 0.000000 5.589280 5.698022 2.095653 4.634045 4.432120 3.847550 2.840612 2.193372 4.262925 1.108847 5.101208 3.361827 4.698483 5.290357 2.584125 3.276078 3.083492 2.517479 4.913967 0.000000 5.581311 5.418848 2.080360 5.171232 3.963267 2.531111 3.515425 2.169370 4.776783 1.103284 5.114012 2.633860 4.729261 3.880291 3.786182 3.871224 2.454959 2.463309 5.641809 1.796300 0.000000 4.974341 6.002801 1.020019 5.573772 2.540602 3.229941 3.050549 2.993390 4.576557 2.143298 5.124620 2.083461 2.539907 4.473242 3.130076 2.582718 3.376262 3.962161 4.909243 2.407656 2.978941 0.000000 4.493958 3.736471 5.519909 1.020101 7.622535 6.627905 2.742281 3.325492 2.116764 4.465990 3.340698 6.515037 8.033750 7.983291 2.557998 3.747161 4.039227 2.834027 2.624445 4.310326 5.110624 5.545625 0.000000 3.857198 2.327161 5.816582 1.022784 7.687738 6.301239 3.137934 3.317215 2.109248 4.757897 2.474751 6.499960 8.379579 7.487809 3.535683 4.058250 3.575801 2.741036 2.940092 4.972816 5.187768 6.049734 1.726944 0.000000 6.065961 7.268996 3.272255 8.059011 1.017292 2.635500 5.694974 5.218168 6.896670 4.550191 6.673950 2.068745 2.143280 2.501274 6.261149 4.998049 4.790389 6.206438 7.299441 5.339893 4.653922 3.514367 8.349428 8.250386 0.000000 0.995316 2.394747 5.514004 4.370961 6.040452 5.252043 3.854756 4.268986 3.281619 5.493872 1.964077 5.415859 6.892778 5.870338 4.883444 3.545662 3.623266 4.818932 3.487197 6.276674 6.019849 5.607094 5.276882 4.384656 6.163827 0.000000 6.014878 7.613168 3.046620 7.570323 2.160677 4.309050 5.017540 5.193423 6.341519 4.461278 6.647388 3.043124 1.112022 4.961144 5.170815 4.156355 5.277865 6.248243 6.403284 4.771477 5.100130 2.406755 7.656259 8.094754 2.821650 6.491782 0.000000 7.340203 8.810829 3.915704 9.023085 2.105651 4.497612 6.470202 6.320527 7.834488 5.371990 7.982749 3.418383 1.103705 4.696406 6.692250 5.683243 6.255190 7.336083 8.019105 5.766383 5.702577 3.642621 9.123588 9.433787 2.334345 7.659249 1.783006 0.000000 7.041286 8.228188 2.729713 8.004852 2.124496 4.022879 5.481508 5.247840 6.987690 4.062937 7.399098 2.796917 1.106155 4.696967 5.506803 4.907033 5.440047 6.162582 7.258691 4.235522 4.433639 2.434949 7.945892 8.443988 2.941260 7.523356 1.797337 1.785576 0.000000 6.929146 7.465869 4.024134 8.507128 2.753946 2.179275 6.481731 5.486469 7.608776 4.781751 7.226213 2.708972 4.035462 1.116716 7.128326 6.114756 4.889986 6.204465 8.284194 5.683366 4.347493 4.740365 8.805510 8.441998 2.301421 6.871404 4.898886 4.250539 4.382583 0.000000 5.627644 6.301539 4.192374 7.777607 2.998697 2.166441 5.909463 5.104613 6.767368 4.897460 6.101491 2.855766 4.422928 1.115910 6.758424 5.445092 4.263101 5.890687 7.387018 5.944644 4.686849 4.812462 8.261181 7.678062 2.404485 5.398916 4.959536 4.737758 5.067471 1.796099 0.000000 6.372502 6.433309 4.442972 7.804673 3.918095 2.103306 6.207499 5.029202 7.074084 4.720714 6.473864 3.291152 5.345939 1.103524 7.001600 6.045651 4.221425 5.543185 7.891340 5.745117 4.129718 5.315342 8.207478 7.542009 3.598286 6.177614 6.030962 5.770955 5.680263 1.788479 1.778727 0.000000 C8H18N4O2 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 0 184.11119999999994 AuxInfo=1/0/N:13,14,8,7,10,9,11,12,4,5,6,3,1,2/CRV:7.3,8.3,11.2,14.1/rA:32OO1NNNN2CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s4s7;s3s8;s1s2s9;s3s5s6;s5;s6;s7;s7;s8;s8;s9;s10;s10;s3;s4;s4;s5;s1;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0036812 0.3051608 0.2867965 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= 7260 NPrTT= 36394 LenC2= 6618 LenP2D= 21666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.82D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -683.851538457628 -683.969608493973 -0.118070036345 -684.060267499571 -0.090659005597 -683.341893988026 0.718373511544 -684.148463729389 -0.806569741363 -684.205059418067 -0.056595688678 -684.216088923471 -0.011029505404 -684.216498804715 -0.000409881244 -684.216515756335 -0.000016951620 -684.216653816473 -0.000138060138 -684.216653915378 -0.000000098906 -684.216653974401 -0.000000059023 -684.216654079682 -0.000000105281 -684.216654097411 -0.000000017729 -684.216654097795 -0.000000000384 -684.216654097879 -0.000000000084 -684.216654097886 -0.000000000006 -684.216654098 17 6.809517402188e+02 -3.470389272780e+03 1.169044328926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095576. 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= 15576 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= 6.72D-15 1.01D-09 XBig12= 1.59D+02 7.21D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 2.86D+01 1.61D+00. 96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 6.71D-02 3.20D-02. 96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 1.57D-05 3.94D-04. 50 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 1.06D-09 2.81D-06. 4 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 4.36D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.357 6.018 128.290 14.869 -7.282 110.941 173.600 1.922 221.929 37.823 -30.227 198.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1546.200S Fri Sep 8 05:13:13 2017 -18.81118 -18.76770 -14.01126 -14.00018 -13.96727 -13.94280 -10.03537 -9.97906 -9.94625 -9.93613 -9.91714 -9.89936 -9.89810 -9.87987 -1.01743 -0.93754 -0.88769 -0.81221 -0.80551 -0.77960 -0.70304 -0.66016 -0.63932 -0.60906 -0.59941 -0.55186 -0.52715 -0.50325 -0.48640 -0.46374 -0.44202 -0.42346 -0.42093 -0.40830 -0.40147 -0.39500 -0.38782 -0.38036 -0.37344 -0.36293 -0.36124 -0.35024 -0.34597 -0.33775 -0.33131 -0.31677 -0.29039 -0.28782 -0.28370 -0.27516 -0.23403 -0.19553 -0.17622 -0.17205 -0.16066 -0.04952 0.02742 0.03754 0.05080 0.05841 0.07487 0.09396 0.10610 0.11447 0.12003 0.12202 0.13128 0.13787 0.13928 0.14873 0.15726 0.16050 0.16417 0.17494 0.18171 0.18293 0.19156 0.19683 0.20536 0.20886 0.21483 0.21673 0.22447 0.23327 0.24512 0.25015 0.26572 0.26913 0.28119 0.28673 0.30053 0.30929 0.32376 0.32772 0.34320 0.36070 0.36793 0.37728 0.38278 0.39336 0.39917 0.41522 0.42049 0.43660 0.44189 0.46198 0.46707 0.47104 0.48355 0.49651 0.50053 0.52648 0.54220 0.59650 0.60036 0.60969 0.61759 0.62573 0.63074 0.64002 0.69020 0.69394 0.71281 0.74025 0.77543 0.79150 0.80836 0.81158 0.82922 0.84091 0.85089 0.88467 0.89535 0.91268 0.93924 0.94571 0.98264 0.98807 0.99550 1.01396 1.02724 1.03806 1.05477 1.05893 1.06701 1.07434 1.09675 1.12388 1.13441 1.17250 1.18884 1.22107 1.26529 1.27494 1.33607 1.39780 1.40625 1.44803 1.50649 1.54188 1.63315 1.71349 22.38682 22.40976 22.52669 22.54280 22.57258 22.60292 22.65040 22.68197 31.47039 31.49172 31.53868 31.59537 41.46184 41.53628 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 O N N N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.414910 -0.239666 -0.378410 -0.622207 -0.417245 -0.136835 -0.416125 -0.360908 -0.151346 -0.424800 0.158418 0.274732 -0.639772 -0.719496 0.198613 0.227560 0.267186 0.193015 0.252239 0.196352 0.251894 0.295273 0.269541 0.312121 0.323965 0.379958 0.216307 0.224034 0.245703 0.192828 0.197037 0.244944 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 O N N N N C C C C C C C C -0.034953 -0.239666 -0.083137 -0.040545 -0.093280 -0.136835 0.010048 0.099293 0.100893 0.023446 0.158418 0.274732 0.046272 -0.084687 0.00000 1.42081025e+00 -8.72308379e-01 1.12289662e+00 1.26357330e+02 6.01799801e+00 1.28289504e+02 1.48692404e+01 -7.28206414e+00 1.10941388e+02 -20.4652 -2.3648 -0.0008 -0.0006 0.0004 11.9830 20.5480 24.1670 35.5423 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 19.5316 23.8838 34.8585 57.3028 78.3417 97.6612 126.2082 140.4816 157.3648 158.0321 179.0707 210.0724 220.6956 233.1998 253.0253 276.0887 311.1972 345.6813 372.0615 399.8416 410.2767 472.7515 481.7709 524.0029 567.2263 573.4586 600.7224 626.1762 676.0190 712.7202 749.9546 780.1363 797.6444 879.6483 914.7909 957.7352 1017.3310 1047.4423 1050.3442 1066.2424 1074.2845 1077.2945 1113.1432 1118.7151 1129.1449 1161.0632 1172.3568 1190.1493 1209.6705 1223.4282 1263.9583 1279.4313 1286.6236 1319.0722 1328.7193 1351.4994 1372.9746 1386.5550 1402.6391 1434.4546 1439.1630 1444.5848 1458.4708 1469.6993 1471.6550 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