Gaussian 09 GINC-KIMIK2110 CBGUSER 000150994 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,4,6,12,11,9,10,7,8,5,2,3,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:28NCC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s7;s8;s9s10;s5;s12;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23587.inp" -scrdir="/scratch/" chk=000150994.chk nprocshared=8 mem=21GB #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 000150994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 2 5 6 3 4 14 7 8 15 16 17 12 18 19 20 21 22 9 23 10 24 11 25 11 26 27 13 28 1.4625 1.4625 1.4625 1.5157 1.5304 1.1005 1.3828 1.383 1.0974 1.0949 1.0967 1.4661 1.0975 1.0944 1.0933 1.0957 1.0975 1.395 1.0858 1.3949 1.0859 1.3949 1.0861 1.3948 1.0861 1.0861 1.2007 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 1 3 3 4 2 2 7 2 2 2 15 15 16 1 1 1 12 12 18 1 1 1 20 20 21 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 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 10 10 10 11 11 11 5 6 6 3 4 14 4 14 14 7 8 8 15 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 11 25 25 11 26 26 10 27 27 110.4625 110.4499 110.457 111.4679 109.7445 108.846 111.7488 107.6426 107.2371 119.1353 119.1314 121.7333 110.4109 112.8156 112.044 105.5879 106.4518 109.1422 110.9329 111.614 111.9856 109.9354 104.5106 107.5803 114.5709 111.5059 111.7021 103.7777 107.0084 107.7483 119.1279 122.715 118.134 119.137 121.4185 119.4443 120.0069 120.0206 119.9712 119.9996 120.0054 119.995 119.9952 119.9966 120.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 5 12 5 12 12 13 12 13 13 28 13 28 21 21 21 21 -1 -1 -2 -2 180.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9622 179.8587 180.0075 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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 4 4 14 14 1 1 1 3 3 3 14 14 14 2 2 8 8 2 2 7 7 3 3 23 23 3 3 24 24 7 7 25 25 8 8 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 4 14 3 4 14 12 18 19 12 18 19 20 21 22 20 21 22 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 9 23 9 23 10 24 10 24 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 27 -177.5 -53.1543 63.9223 60.0018 -175.6525 -58.5759 177.5092 -59.5192 61.1664 -59.9967 62.9749 -176.3395 -56.4269 -173.9188 65.4532 -178.9284 63.5798 -57.0483 33.1984 -146.7861 -90.0122 90.0033 152.4937 -27.4908 -167.7744 74.3471 -49.305 -43.592 -161.4705 74.8774 74.1456 -43.7328 -167.385 -179.9898 1.7927 -0.0057 -178.2232 -179.9937 -0.1615 0.0222 179.8544 -0.0144 -179.605 178.285 -1.3056 -0.0186 179.9293 -179.8541 0.0938 0.0177 -179.8859 179.6085 -0.2951 -0.0011 179.9025 -179.949 -0.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 5886 NPrTT= 29721 LenC2= 5547 LenP2D= 19105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.26D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00387 0.00715 0.00950 0.01107 0.01732 0.02152 0.02155 0.02157 0.02161 0.02181 0.02201 0.02237 0.02270 0.02341 0.02520 0.03299 0.04960 0.05345 0.05587 0.05765 0.06635 0.06945 0.07219 0.07378 0.07515 0.07802 0.08446 0.13686 0.15781 0.15998 0.16000 0.16000 0.16000 0.16001 0.16007 0.16019 0.16032 0.16059 0.16071 0.16189 0.17660 0.18153 0.21875 0.21997 0.22107 0.23232 0.23638 0.24490 0.26842 0.30003 0.32095 0.33625 0.33824 0.33966 0.33991 0.34056 0.34210 0.34316 0.34499 0.34674 0.35080 0.35269 0.35271 0.35284 0.35296 0.35560 0.37230 0.37657 0.37927 0.41932 0.42401 0.43130 0.46058 0.46543 0.47844 0.48490 1.04395 RFO step: Lambda=-3.27096910D-07. 1 2 3 0.00194558 0.00000154 0.00000000 0.00000088 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.82928 2.81480 2.80317 2.89847 2.93125 2.12229 2.67967 2.67548 2.08528 2.08700 2.08818 2.78896 2.12143 2.08564 2.08138 2.08285 2.11488 2.66810 2.07081 2.67286 2.07437 2.67504 2.07153 2.67152 2.07131 2.07108 2.32918 2.03062 1.97428 1.94709 1.94242 1.92169 1.96160 1.92271 1.89807 1.88027 1.87716 2.10136 2.10383 2.07649 1.90592 1.96804 1.92547 1.87534 1.88274 1.90382 1.97557 1.95158 1.89743 1.88597 1.88236 1.86668 1.91319 1.90896 1.96534 1.89343 1.89008 1.89143 2.10292 2.06871 2.11124 2.10611 2.08568 2.09138 2.09890 2.09174 2.09255 2.09534 2.09292 2.09490 2.08659 2.09881 2.09777 3.17968 3.13486 3.11901 3.15301 -2.97187 -0.85301 1.23997 1.10547 -3.05885 -0.96588 3.05329 -1.09487 0.96207 -1.02158 1.11345 -3.11279 -1.00967 -3.08358 1.09558 3.05034 0.97643 -1.12760 0.79192 -2.40925 -1.36442 1.71760 2.88910 -0.31206 -2.95847 1.24132 -0.89211 -0.82616 -2.90956 1.24020 1.20550 -0.87790 -3.01132 3.08170 -0.08677 -0.00124 3.11347 -3.07882 0.06779 0.00404 -3.13254 -0.00333 3.13642 -3.11739 0.02237 -0.00227 -3.13755 3.13429 -0.00098 0.00511 -3.14156 -3.13464 0.00186 -0.00233 -3.13884 3.13294 -0.00357 0.00009 0.00011 -0.00008 0.00004 0.00010 0.00003 0.00002 0.00001 -0.00001 0.00005 0.00002 0.00004 0.00006 -0.00004 0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00017 0.00004 0.00007 -0.00004 -0.00001 -0.00004 0.00010 -0.00004 -0.00001 -0.00001 -0.00001 0.00008 -0.00003 -0.00005 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00008 0.00002 0.00001 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00006 -0.00005 -0.00002 0.00001 -0.00006 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00005 -0.00005 -0.00005 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00011 0.00018 0.00010 0.00000 0.00005 -0.00004 -0.00004 0.00010 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00005 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00025 0.00004 -0.00010 0.00008 -0.00005 -0.00002 -0.00002 0.00010 0.00015 -0.00009 -0.00005 -0.00005 -0.00002 -0.00009 0.00010 -0.00001 0.00008 0.00010 -0.00004 -0.00008 0.00001 0.00001 0.00001 -0.00018 0.00006 -0.00006 0.00014 0.00004 0.00001 0.00002 -0.00012 0.00011 0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00010 0.00014 -0.00002 -0.00123 -0.00049 -0.00053 -0.00038 -0.00039 -0.00043 -0.00028 0.00021 0.00026 0.00019 -0.00004 0.00001 -0.00006 0.00113 0.00103 0.00102 0.00121 0.00110 0.00110 -0.00145 -0.00125 -0.00147 -0.00127 -0.00157 -0.00137 -0.00040 -0.00049 -0.00051 -0.00049 -0.00058 -0.00059 -0.00046 -0.00055 -0.00057 -0.00002 -0.00008 -0.00022 -0.00028 0.00003 0.00010 0.00024 0.00030 0.00004 0.00004 0.00011 0.00011 -0.00008 -0.00008 -0.00014 -0.00014 0.00012 0.00002 0.00012 0.00002 -0.00010 0.00000 -0.00010 0.00000 0.00002 0.00003 -0.00027 0.00016 0.00021 0.00015 0.00010 -0.00010 0.00002 0.00017 0.00002 0.00013 0.00012 0.00001 0.00008 0.00008 0.00009 -0.00002 0.00000 0.00005 0.00004 0.00008 0.00001 -0.00011 0.00003 0.00003 0.00015 0.00010 -0.00002 0.00032 0.00007 0.00027 0.00027 -0.00042 0.00026 -0.00031 -0.00010 0.00015 -0.00003 -0.00012 0.00018 0.00009 -0.00007 -0.00011 -0.00006 -0.00005 0.00027 0.00013 0.00014 -0.00032 -0.00010 -0.00015 0.00015 -0.00015 0.00019 0.00002 -0.00013 -0.00009 0.00004 0.00016 -0.00020 0.00012 0.00007 -0.00018 0.00002 0.00001 -0.00002 -0.00001 -0.00009 0.00010 -0.00004 0.00000 0.00003 0.00031 -0.00038 -0.00002 -0.00045 -0.00132 -0.00061 -0.00085 -0.00165 -0.00095 -0.00118 -0.00050 -0.00062 -0.00064 -0.00003 -0.00016 -0.00018 -0.00125 -0.00127 -0.00118 -0.00152 -0.00154 -0.00146 0.00041 0.00027 -0.00028 -0.00042 -0.00013 -0.00028 0.00131 0.00126 0.00131 0.00201 0.00196 0.00202 0.00173 0.00168 0.00173 0.00001 0.00027 0.00015 0.00041 -0.00008 -0.00025 -0.00022 -0.00039 -0.00003 -0.00008 -0.00031 -0.00036 0.00017 -0.00001 0.00034 0.00016 -0.00002 -0.00032 0.00003 -0.00028 -0.00005 0.00025 0.00013 0.00043 0.00013 0.00021 -0.00017 0.00016 0.00026 0.00011 0.00006 0.00000 -0.00002 0.00015 0.00004 0.00011 0.00015 -0.00004 0.00008 0.00005 0.00009 -0.00001 0.00001 0.00000 0.00006 0.00004 0.00001 -0.00006 0.00003 0.00003 0.00016 0.00010 0.00004 0.00007 0.00011 0.00017 0.00036 -0.00047 0.00024 -0.00032 0.00000 0.00030 -0.00013 -0.00017 0.00014 0.00008 -0.00016 0.00000 -0.00007 0.00002 0.00037 0.00009 0.00005 -0.00031 -0.00009 -0.00013 -0.00003 -0.00009 0.00013 0.00016 -0.00009 -0.00008 0.00005 0.00004 -0.00009 0.00014 0.00003 -0.00017 0.00004 -0.00005 0.00000 -0.00001 -0.00008 0.00009 -0.00006 0.00002 0.00004 0.00041 -0.00024 -0.00004 -0.00168 -0.00181 -0.00114 -0.00122 -0.00205 -0.00138 -0.00146 -0.00029 -0.00037 -0.00045 -0.00008 -0.00015 -0.00023 -0.00012 -0.00024 -0.00016 -0.00031 -0.00044 -0.00036 -0.00104 -0.00098 -0.00175 -0.00170 -0.00170 -0.00165 0.00091 0.00077 0.00081 0.00153 0.00139 0.00142 0.00127 0.00113 0.00117 -0.00002 0.00019 -0.00007 0.00014 -0.00005 -0.00016 0.00002 -0.00009 0.00001 -0.00004 -0.00021 -0.00025 0.00009 -0.00009 0.00020 0.00002 0.00010 -0.00030 0.00015 -0.00026 -0.00015 0.00025 0.00003 0.00043 2.82941 2.81501 2.80300 2.89863 2.93151 2.12240 2.67973 2.67548 2.08526 2.08715 2.08822 2.78906 2.12158 2.08560 2.08146 2.08290 2.11497 2.66809 2.07082 2.67286 2.07443 2.67508 2.07155 2.67146 2.07133 2.07111 2.32933 2.03072 1.97432 1.94715 1.94253 1.92186 1.96196 1.92224 1.89830 1.87995 1.87716 2.10165 2.10370 2.07632 1.90606 1.96811 1.92531 1.87534 1.88267 1.90385 1.97594 1.95166 1.89748 1.88566 1.88227 1.86655 1.91316 1.90887 1.96546 1.89359 1.89000 1.89135 2.10297 2.06875 2.11115 2.10625 2.08571 2.09121 2.09894 2.09169 2.09256 2.09533 2.09284 2.09500 2.08654 2.09883 2.09781 3.18009 3.13462 3.11897 3.15133 -2.97368 -0.85415 1.23874 1.10342 -3.06023 -0.96734 3.05300 -1.09524 0.96162 -1.02165 1.11330 -3.11303 -1.00978 -3.08382 1.09542 3.05003 0.97599 -1.12795 0.79088 -2.41023 -1.36617 1.71590 2.88740 -0.31371 -2.95756 1.24209 -0.89130 -0.82464 -2.90817 1.24162 1.20677 -0.87677 -3.01016 3.08169 -0.08657 -0.00131 3.11361 -3.07887 0.06763 0.00406 -3.13263 -0.00332 3.13639 -3.11759 0.02212 -0.00218 -3.13763 3.13449 -0.00096 0.00521 3.14132 -3.13450 0.00161 -0.00248 -3.13858 3.13297 -0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000035 0.007538 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.942790e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 2 5 6 3 4 14 7 8 15 16 17 12 18 19 20 21 22 9 23 10 24 11 25 11 26 27 13 28 1.4972 1.4895 1.4834 1.5338 1.5512 1.1231 1.418 1.4158 1.1035 1.1044 1.105 1.4759 1.1226 1.1037 1.1014 1.1022 1.1191 1.4119 1.0958 1.4144 1.0977 1.4156 1.0962 1.4137 1.0961 1.096 1.2325 1.0746 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 2 2 5 1 1 1 3 3 4 2 2 7 2 2 2 15 15 16 1 1 1 12 12 18 1 1 1 20 20 21 3 3 9 3 3 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 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 10 10 10 11 11 11 5 6 6 3 4 14 4 14 14 7 8 8 15 16 17 16 17 17 12 18 19 18 19 19 20 21 22 21 22 22 9 23 23 10 24 24 11 25 25 11 26 26 10 27 27 113.1177 111.5598 111.2928 110.1048 112.3914 110.1633 108.7511 107.7317 107.5534 120.3988 120.5407 118.9741 109.2011 112.7601 110.3215 107.4492 107.8728 109.0811 113.1919 111.817 108.7144 108.0582 107.851 106.9528 109.6175 109.3754 112.6054 108.4854 108.2937 108.371 120.4885 118.5284 120.9649 120.6713 119.5008 119.8273 120.258 119.8476 119.8943 120.0542 119.9156 120.0292 119.553 120.2529 120.1934 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 5 12 5 12 13 12 13 28 13 21 21 21 -1 -1 -2 182.1823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6145 178.7063 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 5 5 5 6 6 6 2 2 2 6 6 6 2 2 2 5 5 5 1 1 4 4 14 14 1 1 1 3 3 3 14 14 14 2 2 8 8 2 2 7 7 3 3 23 23 3 3 24 24 7 7 25 25 8 8 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 4 14 3 4 14 12 18 19 12 18 19 20 21 22 20 21 22 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 9 23 9 23 10 24 10 24 11 25 11 25 11 26 11 26 10 27 10 27 9 27 9 -170.2757 -48.8737 71.0448 63.3386 -175.2594 -55.3409 174.9405 -62.7317 55.1226 -58.532 63.7958 -178.3499 -57.8496 -176.6759 62.7721 174.7718 55.9455 -64.6065 45.3734 -138.0398 -78.1756 98.4112 165.5333 -17.8799 -169.508 71.1222 -51.1142 -47.3355 -166.7054 71.0582 69.0701 -50.2997 -172.5362 176.5686 -4.9713 -0.0712 178.3889 -176.4032 3.8839 0.2317 -179.4813 -0.191 179.7039 -178.6133 1.2816 -0.1302 -179.7682 179.5817 -0.0562 0.2929 180.0017 -179.6019 0.1068 -0.1332 -179.8421 179.5043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:13,4,6,12,11,9,10,7,8,5,2,3,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:28NCC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s7;s8;s9s10;s5;s12;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.462533 0.000000 2.461504 1.515718 0.000000 2.448148 1.530404 2.521622 0.000000 1.462463 2.402768 3.757964 2.790938 0.000000 1.462503 2.402618 2.885593 3.753897 2.402664 0.000000 2.825184 2.500130 1.382848 3.328085 4.240771 3.121569 0.000000 3.672181 2.500242 1.383039 3.328090 4.852191 3.878563 2.415972 0.000000 4.186596 3.781954 2.395013 4.550974 5.621940 4.246458 1.394951 2.789608 0.000000 4.799113 3.782067 2.395229 4.550892 6.096411 4.830440 2.789857 1.394882 2.415929 0.000000 5.005326 4.281398 2.765680 5.052582 6.418571 4.982788 2.416194 2.415940 1.394931 1.394810 0.000000 2.412569 3.706732 4.872571 4.136647 1.466142 2.848400 5.050769 6.060162 6.376036 7.202071 7.337211 0.000000 3.471784 4.845781 5.903694 5.287227 2.666831 3.640835 5.909230 7.124409 7.164037 8.195279 8.212581 1.200696 0.000000 2.095215 1.100498 2.125933 2.133396 2.670784 2.626518 3.342016 2.583546 4.489052 3.957006 4.732515 4.030019 5.187650 0.000000 3.393311 2.172047 2.658335 1.097381 3.854056 4.562182 3.571709 3.054551 4.567025 4.174902 4.815995 5.226215 6.381784 2.566319 0.000000 2.856843 2.200086 3.468138 1.094876 2.627381 4.157647 4.350743 4.168850 5.610934 5.471014 6.081455 3.986320 5.142666 2.406987 1.746059 0.000000 2.652940 2.192003 2.921807 1.096738 3.003977 4.058541 3.279899 3.936935 4.486848 4.987218 5.214298 4.101102 5.139515 3.060712 1.757494 1.785805 0.000000 2.127392 2.674939 4.099854 3.142672 1.097514 2.702313 4.844401 4.958926 6.187920 6.278040 6.801772 2.109834 3.210214 2.472474 4.079441 2.744854 3.660241 0.000000 2.129563 2.692068 4.086709 2.434930 1.094445 3.370976 4.563076 5.181349 5.954925 6.440921 6.767085 2.037520 3.125149 3.088368 3.497611 2.064013 2.460723 1.768602 0.000000 2.159643 2.693570 2.553066 4.142755 3.389264 1.093325 2.558298 3.420751 3.435698 4.118567 4.124827 3.860905 4.576479 2.988192 4.775602 4.755973 4.417824 3.713733 4.258250 0.000000 2.124708 3.367011 3.847742 4.568425 2.704781 1.095698 3.801922 4.909385 4.856372 5.764872 5.742422 2.541749 2.997796 3.661380 5.467350 4.904545 4.697573 3.127151 3.693026 1.722356 0.000000 2.128486 2.723571 3.348123 4.097329 2.656918 1.097490 3.908297 4.047018 4.970093 5.080106 5.474457 3.201119 4.009628 2.477918 4.837386 4.314319 4.632601 2.489103 3.689718 1.761198 1.771491 0.000000 2.558581 2.738799 2.171265 3.415449 3.876481 2.988344 1.085845 3.411906 2.133874 3.875020 3.387067 4.449014 5.190427 3.726445 3.902712 4.365647 3.088193 4.674654 4.153159 2.627919 3.411772 3.966766 0.000000 4.024594 2.716204 2.158211 3.404399 4.971702 4.261906 3.403719 1.085933 3.875503 2.148064 3.396239 6.287639 7.409164 2.384994 3.014465 4.021101 4.238736 4.854995 5.273343 3.990784 5.348389 4.174132 4.318913 0.000000 4.829455 4.652904 3.381548 5.353153 6.242406 4.841054 2.154384 3.875657 1.086062 3.399934 2.153840 6.812907 7.468904 5.442059 5.434184 6.416165 5.111086 6.917489 6.559320 4.010522 5.256443 5.673513 2.450491 4.961543 0.000000 5.753380 4.652827 3.381673 5.354261 6.988899 5.730364 3.875934 2.154172 3.400136 1.086077 2.153997 8.145172 9.161240 4.649297 4.842981 6.198565 5.879878 7.059260 7.330672 5.023165 6.690235 5.841461 4.961033 2.471834 4.296774 0.000000 6.057879 5.367485 3.851767 6.102052 7.484386 5.958085 3.400370 3.400226 2.154132 2.154145 1.086088 8.356998 9.188834 5.796764 5.805459 7.138819 6.220117 7.875174 7.835794 5.032582 6.656043 6.444323 4.278838 4.291742 2.480483 2.480943 0.000000 4.471204 5.876395 6.864190 6.323250 3.731695 4.497267 6.758048 8.099984 7.949349 9.117668 9.051185 2.265561 1.064865 6.227855 7.418617 6.182465 6.110415 4.232043 4.142474 5.357843 3.692734 4.863844 5.973877 8.421894 8.154682 10.096017 9.989143 0.000000 1.8915539 0.4237244 0.3868059 -9.89836 -9.89635 -9.89627 -9.89601 -9.89575 -9.89296 -9.88981 -9.88247 -0.86392 -0.78428 -0.71992 -0.69130 -0.67620 -0.66356 -0.63976 -0.59255 -0.55720 -0.54592 -0.51022 -0.47829 -0.46238 -0.44711 -0.42751 -0.42349 -0.40509 -0.39572 -0.38320 -0.37138 -0.36708 -0.35540 -0.34260 -0.33897 -0.32294 -0.31142 -0.30845 -0.29754 -0.28443 -0.24398 -0.23728 -0.22485 -0.21769 -0.17178 -0.03130 -0.02868 0.01212 0.02387 0.09127 0.09816 0.10225 0.10370 0.10915 0.11535 0.12257 0.13568 0.13923 0.14211 0.14634 0.15514 0.16274 0.17107 0.17271 0.17729 0.18769 0.19730 0.20447 0.20953 0.21771 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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 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 -13.99315 -9.94000 -9.92712 -9.90488 -9.90192 -9.89836 -9.89635 -9.89627 -9.89601 -9.89575 -9.89296 -9.88981 -9.88247 -0.86392 -0.78428 -0.71992 -0.69130 -0.67620 -0.66356 -0.63976 -0.59255 -0.55720 -0.54592 -0.51022 -0.47829 -0.46238 -0.44711 -0.42751 -0.42349 -0.40509 -0.39572 -0.38320 -0.37138 -0.36708 -0.35540 -0.34260 -0.33897 -0.32294 -0.31142 -0.30845 -0.29754 -0.28443 -0.24398 -0.23728 -0.22485 -0.21769 -0.17178 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2.707749 3.784204 6.084974 7.263546 7.348424 8.355209 8.396474 1.232547 0.000000 2.159177 1.123066 2.159416 2.172125 2.854202 2.694898 3.449576 2.623719 4.610894 4.033273 4.848245 4.223211 5.418661 0.000000 3.465750 2.179362 2.634045 1.103481 3.980967 4.637686 3.447577 3.154614 4.446802 4.224639 4.774419 5.367511 6.560042 2.551531 0.000000 2.921856 2.225138 3.483341 1.104392 2.742436 4.244373 4.287942 4.312802 5.563066 5.584243 6.116388 4.115754 5.298091 2.481857 1.779948 0.000000 2.732267 2.194920 2.846255 1.105019 3.096447 4.150953 3.070722 3.975683 4.287099 4.977896 5.109080 4.219160 5.298263 3.096781 1.785273 1.799623 0.000000 2.172984 2.808938 4.255567 3.281883 1.122612 2.775664 5.032706 5.181097 6.408663 6.529480 7.058207 2.113188 3.226341 2.715402 4.229275 2.865011 3.765802 0.000000 2.119369 2.693451 4.053756 2.478157 1.103673 3.400975 4.487787 5.244656 5.893698 6.492047 6.769134 2.096393 3.213422 3.193430 3.558283 2.121926 2.481533 1.789105 0.000000 2.123814 2.693287 2.571056 4.164387 3.406141 1.101417 2.840954 3.333944 3.744354 4.136037 4.312721 3.908924 4.693358 3.002915 4.776006 4.782198 4.414053 3.795077 4.225139 0.000000 2.121333 3.415700 3.930358 4.650371 2.665121 1.102197 4.111680 4.917507 5.196991 5.860364 5.984248 2.535594 3.071991 3.723025 5.537550 4.957391 4.782401 3.089400 3.668447 1.788232 0.000000 2.174653 2.785652 3.436441 4.196762 2.790717 1.119145 4.206843 4.041147 5.291906 5.165581 5.707730 3.381178 4.241596 2.539452 4.897274 4.419322 4.734268 2.644233 3.791994 1.799842 1.801349 0.000000 2.659089 2.743021 2.166999 3.248729 3.879445 3.306574 1.095824 3.427438 2.187781 3.919842 3.450503 4.505175 5.326284 3.790842 3.726541 4.203506 2.790843 4.764558 3.973333 2.947392 3.769215 4.273117 0.000000 4.004582 2.761129 2.177173 3.585027 5.097267 4.135759 3.436400 1.097709 3.917977 2.179459 3.443119 6.378128 7.520831 2.365034 3.236056 4.258561 4.375557 5.060480 5.386644 3.775354 5.229455 4.006959 4.331713 0.000000 4.983838 4.736636 3.447720 5.247077 6.338262 5.210359 2.176173 3.916483 1.096209 3.438654 2.179982 6.937030 7.661552 5.578676 5.281378 6.326952 4.864916 7.130708 6.465592 4.404560 5.686799 6.064938 2.521404 5.014160 0.000000 5.806878 4.739437 3.449531 5.458359 7.140805 5.761424 3.920397 2.179070 3.439745 1.096088 2.179656 8.269571 9.314845 4.714053 4.945417 6.358302 5.918900 7.320450 7.412838 4.986690 6.734247 5.865436 5.015835 2.507048 4.346782 0.000000 6.182318 5.472893 3.940622 6.100091 7.629704 6.190653 3.445391 3.444106 2.183635 2.181318 1.095968 8.499793 9.380136 5.923168 5.764568 7.174445 6.112416 8.145580 7.839799 5.246865 6.925699 6.700067 4.358995 4.349337 2.514097 2.513424 0.000000 4.605147 6.040220 7.002283 6.509004 3.782225 4.663704 6.959852 8.247148 8.160864 9.287895 9.253760 2.307065 1.074555 6.471444 7.608482 6.344945 6.282425 4.253703 4.240277 5.507438 3.808263 5.116027 6.147937 8.534969 8.381835 10.255351 10.200004 0.000000 1.8042374 0.4002760 0.3760677 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= 158 158 159 159 159 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 5886 NPrTT= 29721 LenC2= 5532 LenP2D= 18953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.86D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.953467768329 -520.046534819441 -0.093067051112 -520.186522631012 -0.139987811571 -520.186365986712 0.000156644300 -520.191702081575 -0.005336094863 -520.191966547987 -0.000264466412 -520.192002616704 -0.000036068717 -520.192008195786 -0.000005579083 -520.191783063761 0.000225132025 -520.191783491720 -0.000000427959 -520.191783466257 0.000000025463 -520.191783513633 -0.000000047376 -520.191783515782 -0.000000002149 -520.191783516113 -0.000000000331 -520.191783516123 -0.000000000010 -520.191783516117 0.000000000006 -520.191783516 16 5.182747116902e+02 -2.709011149043e+03 9.199784634063e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05642295e-01 -3.18921683e-01 -2.93592900e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005857155 0.010198507 0.004401402 0.001818889 -0.006727493 0.008037564 -0.033341739 -0.013654752 -0.000841639 0.009278971 -0.011519283 0.005946506 -0.015386585 0.012021421 0.011938455 -0.005164573 0.017084647 -0.005895413 0.007681215 0.016650190 0.017113891 0.012893399 -0.006104670 -0.007724174 0.002340136 0.008404437 0.006496262 0.010759530 -0.005648060 -0.005838631 0.012964064 0.006330485 0.000370390 0.038922315 -0.037184056 -0.009663359 -0.044200182 0.037737417 0.005428170 0.001524066 -0.008252737 -0.013137115 0.005286939 -0.001738361 -0.000723387 -0.005163349 -0.002727578 -0.000918508 -0.001867239 0.004614150 0.003324304 -0.003203714 -0.008007523 -0.012638279 0.005537779 -0.005075496 0.003803652 0.007867240 -0.004239746 0.005175622 -0.007810532 -0.000163090 0.002223181 -0.002130191 -0.005535012 -0.012986913 -0.009033252 -0.001669372 -0.001152532 -0.003277223 -0.005522349 -0.004050947 0.001036825 0.005698746 0.003773549 0.005570217 -0.002395499 -0.003388995 0.006289536 0.002981286 0.000064890 -0.005049700 0.004443789 0.000862054 0.044200182 0.011882555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.206461357539 -520.206579851639 -0.000118494101 -520.206579874383 -0.000000022744 -520.206716221220 -0.000136346837 -520.206715594150 0.000000627070 -520.206716532833 -0.000000938684 -520.206716565790 -0.000000032957 -520.206716624788 -0.000000058998 -520.206716626626 -0.000000001838 -520.206716626804 -0.000000000178 -520.206716626804 0.000000000000 -520.206716627 11 5.173345583917e+02 -2.679630105884e+03 9.058721855005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -13.996162 -9.946658 -9.937258 -9.913889 -9.909501 -9.904112 -9.902782 -9.902327 -9.902209 -9.902145 -9.902009 -9.896586 -9.889444 -0.845364 -0.772628 -0.714649 -0.687422 -0.669625 -0.656443 -0.635818 -0.588416 -0.553485 -0.541401 -0.505684 -0.476174 -0.456982 -0.440950 -0.425424 -0.416140 -0.401490 -0.395579 -0.377028 -0.368498 -0.365961 -0.355071 -0.342828 -0.334717 -0.320735 -0.315134 -0.306704 -0.293298 -0.289363 -0.241822 -0.235534 -0.222524 -0.216194 -0.169365 -0.035443 -0.034665 0.000112 0.012742 0.084879 0.092785 0.097524 0.100042 0.104104 0.112065 0.116732 0.130181 0.134085 0.139076 0.143410 0.146085 0.158435 0.162837 0.166371 0.170406 0.183681 0.185337 0.192596 0.199798 0.210119 0.222930 0.225765 0.229087 0.249228 0.257730 0.264559 0.271074 0.279298 0.281783 0.305720 0.310157 0.316387 0.324821 0.332592 0.341915 0.349666 0.360646 0.369446 0.375084 0.385396 0.398865 0.402760 0.404101 0.417666 0.427623 0.433590 0.437642 0.459344 0.460365 0.472289 0.487265 0.502261 0.515073 0.525209 0.546169 0.564037 0.581958 0.610110 0.625367 0.631991 0.644589 0.671880 0.725002 0.745193 0.776890 0.825810 0.830423 0.875146 0.896624 0.908115 0.911487 0.929644 0.949364 0.953560 0.977283 1.000672 1.005148 1.052982 1.064681 1.094856 1.102757 1.120678 1.144311 1.148675 1.175920 1.179389 1.185769 1.226842 1.274643 1.291795 1.336221 1.352283 1.369794 1.502627 1.589786 22.324021 22.411164 22.531819 22.560210 22.578914 22.614690 22.633450 22.656852 22.673923 22.694525 22.760866 22.784467 31.540039 22.049480 15.957857 15.959089 15.952201 15.954784 15.955928 15.956033 15.955982 15.954977 15.955461 15.956879 15.954405 15.956072 1.704815 1.494781 1.530974 1.672813 1.605764 1.501244 1.646135 1.473544 1.493220 1.449825 1.425257 1.264419 1.035721 1.105163 1.265933 1.187941 1.172898 1.306770 1.206619 1.218788 1.230460 1.076354 1.167498 1.211788 1.145081 1.219229 1.165948 1.357546 1.438440 1.205397 1.161796 1.130991 1.211868 1.663108 1.422674 1.375630 1.427962 1.295130 1.343263 1.567555 1.150378 1.138636 1.182239 1.346781 1.306323 1.107696 1.197611 1.081146 1.178479 1.232749 1.086381 1.069275 1.254367 1.346166 1.370743 1.423069 1.194283 1.090661 1.312041 0.971416 1.497514 1.454095 1.294052 1.296540 1.296412 1.366330 1.337444 1.393961 1.296953 1.542903 1.712862 1.520332 1.497712 2.048972 1.451414 2.095336 1.724862 1.620285 1.734015 1.804190 1.643682 2.195313 1.936270 1.922618 1.786942 1.728560 2.167117 1.799898 2.098913 1.863520 1.826619 1.732287 1.997581 1.753984 2.035260 2.016071 2.186908 1.921941 2.632858 2.468599 1.912544 2.786133 2.362278 2.360942 2.545643 3.135227 2.783588 2.974484 2.898849 3.238139 2.924970 2.856061 2.973585 2.717736 2.959732 2.912118 2.977605 2.997353 2.679698 2.711803 2.662361 2.612056 2.591274 2.586348 2.705277 2.671073 2.685680 2.830793 3.033334 3.044093 3.066087 2.878097 2.988176 3.790456 57.402856 57.377647 57.409481 57.404906 57.392677 57.397378 57.387491 57.395329 57.389582 57.398429 57.438299 57.382756 80.071824 5.173345583917D+02 PT1264.500S Sat Sep 2 19:18:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15945 0.83082 0.83343 0.77486 0.87969 1.00289 1.10959 0.07981 0.17690 0.27306 1.17439 0.81402 0.72840 0.61886 0.82845 0.84301 0.91167 0.02950 0.03600 0.15599 1.17442 0.81392 0.75577 0.41346 0.89239 0.84651 0.83750 -0.13383 -0.00663 -0.04956 1.17425 0.81427 0.72491 0.70662 0.92645 0.89905 0.88332 0.25193 0.21154 0.17078 1.17427 0.81421 0.73338 0.65695 0.80734 0.89175 0.96372 0.04437 0.13623 0.20661 1.17427 0.81429 0.73188 0.71156 0.96547 0.89032 0.82808 0.22957 0.17254 0.12825 1.17438 0.81401 0.75139 0.55477 0.93031 0.84674 0.83707 0.11904 0.14821 0.20407 1.17439 0.81405 0.75038 0.55654 0.90870 0.85621 0.84871 0.08355 0.23746 0.22666 1.17442 0.81413 0.75459 0.52901 0.90630 0.85539 0.84148 -0.02477 0.20089 0.18109 1.17442 0.81415 0.75504 0.52174 0.91765 0.84349 0.84151 0.10345 0.09995 0.15157 1.17442 0.81417 0.75477 0.53641 0.92350 0.84535 0.83307 0.12434 0.12949 0.11013 1.17458 0.81388 0.76227 0.27275 0.88312 0.85838 0.78387 0.02522 0.05908 0.16936 1.17452 0.81409 0.73950 0.56052 0.88795 0.86163 0.80691 0.19247 0.21149 0.25215 0.51320 0.29995 0.50965 0.24635 0.51350 0.26755 0.50812 0.25655 0.50527 0.29135 0.51142 0.23150 0.51253 0.23329 0.51179 0.23976 0.50877 0.30664 0.51204 0.21878 0.51625 0.25134 0.51626 0.25952 0.51636 0.26023 0.51604 0.25744 0.49922 0.22488 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.120507 -0.140285 0.456047 -0.763124 -0.428824 -0.646229 -0.379992 -0.456656 -0.232520 -0.222973 -0.245655 0.197496 -0.501222 0.186850 0.244008 0.218952 0.235322 0.203379 0.257078 0.254181 0.248443 0.184583 0.269186 0.232405 0.224223 0.223406 0.226525 0.275903 0.00000 7.52364329e-02 -3.71552361e-01 -2.35248275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1912 -0.9444 -0.5979 1.1340 -74.0839 -74.3838 -78.4275 0.3784 -0.7378 2.8196 1.5479 1.2479 -2.7958 0.3784 -0.7378 2.8196 16.7815 6.6367 3.2839 -8.0070 29.3497 -3.1626 5.8638 0.2358 3.8565 9.5367 -2956.9579 -610.2493 -392.4183 -116.4330 -72.7006 -8.1856 13.8648 -17.2819 14.3042 -562.7076 -633.9328 -158.5886 39.9383 0.6717 9.6632 0 -520.2067166 8.649E-9 4.193E-5 1.1508079,0.9277753,-2.0785832,0.2813181,-0.5485453,2.0962797 C01 [X(C12H15N1)] 0.0752364 -0.3715524 -0.2352483 @ 0.000033000 0.000061355 -0.000135630 0.000016034 0.000022260 0.000106061 -0.000035153 -0.000010380 -0.000027075 0.000078076 -0.000097463 0.000029457 -0.000017932 0.000038668 0.000068886 0.000007915 -0.000022367 0.000101320 0.000056754 0.000045410 -0.000024932 0.000010821 0.000043461 0.000048435 -0.000025323 -0.000006858 -0.000004216 0.000002019 0.000032962 0.000007047 0.000013045 -0.000050235 0.000001798 0.000070627 -0.000112866 -0.000034373 -0.000080088 0.000095532 0.000050801 -0.000017167 0.000010604 -0.000044606 -0.000008890 0.000013682 0.000027375 -0.000026611 -0.000045002 -0.000001323 0.000000616 0.000027255 0.000010953 -0.000042499 -0.000037833 -0.000041520 -0.000020394 0.000019894 -0.000035405 0.000046962 -0.000010618 -0.000000577 -0.000029293 -0.000010423 -0.000007544 0.000002535 -0.000010858 -0.000037540 -0.000001115 0.000006225 0.000003659 0.000014647 -0.000022255 -0.000010482 -0.000007931 0.000008930 -0.000000806 0.000001754 -0.000020884 -0.000000427 0.000002681 0.000018149 -0.000008475 -0.000045092 0.000013653 -0.000040860 158.13509999999997 AuxInfo=1/0/N:13,4,6,12,11,9,10,7,8,5,2,3,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:28NCC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s7;s8;s9s10;s5;s12;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000150994 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,4,6,12,11,9,10,7,8,5,2,3,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:28NCC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s7;s8;s9s10;s5;s12;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26489.inp" -scrdir="/scratch/" chk=000150994-Freq.chk nprocshared=12 mem=21GB #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 000150994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000148 0.000046 0.007405 0.002849 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.369418e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.2166165374 160 372 160 47 47 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 0 158.13509999999997 AuxInfo=1/0/N:13,4,6,12,11,9,10,7,8,5,2,3,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:28NCC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s7;s8;s9s10;s5;s12;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497193 0.000000 2.484525 1.533803 0.000000 2.533176 1.551151 2.507633 0.000000 1.489530 2.492282 3.827404 2.914358 0.000000 1.483373 2.464592 2.965974 3.851942 2.454344 0.000000 2.950823 2.562123 1.418021 3.237201 4.329278 3.415739 0.000000 3.697908 2.562031 1.415802 3.426532 4.979551 3.877581 2.441379 0.000000 4.318366 3.861981 2.456794 4.474892 5.727985 4.549829 1.411899 2.820290 0.000000 4.863861 3.865247 2.459288 4.615826 6.237976 4.910888 2.824328 1.414416 2.444694 0.000000 5.117876 4.377055 2.844656 5.048750 6.555996 5.196141 2.451840 2.449898 1.415573 1.413710 0.000000 2.475539 3.811269 4.946466 4.275527 1.475852 2.932917 5.164791 6.166733 6.499974 7.325848 7.472967 0.000000 3.588189 4.994780 6.024929 5.462116 2.707749 3.784205 6.084974 7.263547 7.348425 8.355208 8.396475 1.232547 0.000000 2.159177 1.123066 2.159417 2.172125 2.854202 2.694898 3.449576 2.623719 4.610895 4.033272 4.848245 4.223211 5.418661 0.000000 3.465750 2.179363 2.634045 1.103482 3.980968 4.637687 3.447577 3.154614 4.446802 4.224639 4.774420 5.367512 6.560043 2.551531 0.000000 2.921856 2.225139 3.483341 1.104392 2.742436 4.244373 4.287942 4.312802 5.563066 5.584243 6.116388 4.115755 5.298091 2.481857 1.779949 0.000000 2.732267 2.194920 2.846254 1.105019 3.096448 4.150953 3.070721 3.975683 4.287099 4.977895 5.109080 4.219161 5.298264 3.096781 1.785273 1.799623 0.000000 2.172983 2.808938 4.255567 3.281883 1.122611 2.775665 5.032706 5.181097 6.408662 6.529479 7.058207 2.113189 3.226341 2.715402 4.229275 2.865011 3.765802 0.000000 2.119369 2.693451 4.053755 2.478157 1.103673 3.400975 4.487786 5.244657 5.893698 6.492046 6.769135 2.096393 3.213422 3.193430 3.558283 2.121926 2.481534 1.789104 0.000000 2.123814 2.693287 2.571056 4.164388 3.406142 1.101417 2.840954 3.333944 3.744354 4.136036 4.312722 3.908925 4.693359 3.002914 4.776006 4.782199 4.414054 3.795077 4.225139 0.000000 2.121333 3.415699 3.930357 4.650371 2.665121 1.102197 4.111679 4.917507 5.196991 5.860364 5.984248 2.535594 3.071991 3.723025 5.537550 4.957391 4.782401 3.089400 3.668446 1.788232 0.000000 2.174653 2.785652 3.436441 4.196762 2.790717 1.119146 4.206843 4.041147 5.291906 5.165580 5.707730 3.381179 4.241596 2.539452 4.897275 4.419322 4.734269 2.644233 3.791995 1.799842 1.801349 0.000000 2.659090 2.743021 2.166998 3.248729 3.879446 3.306575 1.095824 3.427438 2.187781 3.919842 3.450503 4.505176 5.326285 3.790842 3.726541 4.203506 2.790843 4.764558 3.973333 2.947393 3.769215 4.273118 0.000000 4.004583 2.761129 2.177174 3.585027 5.097268 4.135759 3.436400 1.097709 3.917977 2.179459 3.443119 6.378128 7.520831 2.365034 3.236056 4.258561 4.375557 5.060480 5.386645 3.775354 5.229455 4.006959 4.331714 0.000000 4.983838 4.736636 3.447720 5.247077 6.338262 5.210358 2.176173 3.916483 1.096208 3.438653 2.179982 6.937030 7.661552 5.578676 5.281377 6.326951 4.864916 7.130708 6.465591 4.404560 5.686798 6.064937 2.521403 5.014160 0.000000 5.806879 4.739437 3.449532 5.458360 7.140805 5.761424 3.920397 2.179070 3.439745 1.096088 2.179656 8.269571 9.314846 4.714053 4.945417 6.358302 5.918900 7.320450 7.412838 4.986690 6.734247 5.865435 5.015835 2.507048 4.346782 0.000000 6.182319 5.472893 3.940623 6.100092 7.629705 6.190653 3.445392 3.444106 2.183635 2.181319 1.095968 8.499794 9.380137 5.923168 5.764569 7.174445 6.112416 8.145581 7.839799 5.246865 6.925699 6.700067 4.358996 4.349337 2.514098 2.513425 0.000000 4.605146 6.040220 7.002283 6.509004 3.782225 4.663704 6.959851 8.247148 8.160864 9.287894 9.253760 2.307064 1.074555 6.471443 7.608482 6.344945 6.282425 4.253703 4.240277 5.507438 3.808263 5.116027 6.147938 8.534969 8.381834 10.255351 10.200005 0.000000 C12H15N 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 0 158.13509999999997 AuxInfo=1/0/N:13,4,6,12,11,9,10,7,8,5,2,3,1/E:(6,7)(8,9)/CRV:1.2,4.2,5.3,6.3,7.3,8.3,9.3,12.3/rA:28NCC3CCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHH/rB:s1;s2;s2;s1;s1;s3;s3;s7;s8;s9s10;s5;s12;s2;s4;s4;s4;s5;s5;s6;s6;s6;s7;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8042373 0.4002760 0.3760677 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= 5886 NPrTT= 29721 LenC2= 5532 LenP2D= 18953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.86D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -519.990898182327 -520.074907159602 -0.084008977276 -520.201382766330 -0.126475606727 -520.197692249602 0.003690516728 -520.205577011374 -0.007884761772 -520.206538737034 -0.000961725660 -520.206585656418 -0.000046919384 -520.206590141740 -0.000004485323 -520.206701381561 -0.000111239820 -520.206701614748 -0.000000233187 -520.206701585717 0.000000029031 -520.206701662374 -0.000000076657 -520.206701667015 -0.000000004641 -520.206701667270 -0.000000000255 -520.206701667329 -0.000000000059 -520.206701667345 -0.000000000016 -520.206701667 16 5.173346415507e+02 -2.679630166960e+03 9.058722072043e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138754. IVT= 98554 IEndB= 98554 NGot= 2818572288 MDV= 2735520095 LenX= 2735520095 LenY= 2735494054 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= 12880 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048453. 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= 12880 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= 6.10D-15 1.15D-09 XBig12= 2.52D+02 6.26D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.10D-15 1.15D-09 XBig12= 7.89D+01 1.82D+00. 84 vectors produced by pass 2 Test12= 6.10D-15 1.15D-09 XBig12= 6.58D-01 1.05D-01. 84 vectors produced by pass 3 Test12= 6.10D-15 1.15D-09 XBig12= 1.34D-04 1.44D-03. 44 vectors produced by pass 4 Test12= 6.10D-15 1.15D-09 XBig12= 2.32D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 6.10D-15 1.15D-09 XBig12= 1.35D-12 8.85D-08. 2 vectors produced by pass 6 Test12= 6.10D-15 1.15D-09 XBig12= 6.47D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 385 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.314 3.294 115.803 8.545 15.028 98.635 284.572 13.047 214.136 24.046 52.302 178.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.400S Sat Sep 2 19:20:21 2017 -13.99615 -9.94666 -9.93725 -9.91389 -9.90950 -9.90411 -9.90278 -9.90233 -9.90221 -9.90214 -9.90200 -9.89659 -9.88944 -0.84536 -0.77263 -0.71465 -0.68742 -0.66963 -0.65644 -0.63582 -0.58842 -0.55348 -0.54140 -0.50568 -0.47617 -0.45698 -0.44095 -0.42542 -0.41614 -0.40149 -0.39558 -0.37703 -0.36850 -0.36596 -0.35507 -0.34283 -0.33472 -0.32074 -0.31513 -0.30670 -0.29330 -0.28936 -0.24182 -0.23553 -0.22252 -0.21620 -0.16936 -0.03544 -0.03467 0.00011 0.01274 0.08488 0.09279 0.09752 0.10004 0.10411 0.11207 0.11673 0.13018 0.13408 0.13908 0.14341 0.14609 0.15844 0.16284 0.16637 0.17041 0.18368 0.18534 0.19260 0.19980 0.21012 0.22293 0.22577 0.22909 0.24923 0.25773 0.26456 0.27108 0.27930 0.28178 0.30572 0.31016 0.31639 0.32482 0.33259 0.34192 0.34967 0.36065 0.36945 0.37509 0.38540 0.39887 0.40276 0.40410 0.41767 0.42762 0.43359 0.43764 0.45935 0.46037 0.47229 0.48727 0.50226 0.51508 0.52521 0.54617 0.56404 0.58197 0.61011 0.62536 0.63199 0.64459 0.67187 0.72500 0.74520 0.77689 0.82581 0.83043 0.87515 0.89663 0.90812 0.91149 0.92964 0.94937 0.95356 0.97728 1.00067 1.00515 1.05298 1.06468 1.09486 1.10276 1.12068 1.14431 1.14867 1.17592 1.17939 1.18577 1.22684 1.27464 1.29180 1.33622 1.35228 1.36980 1.50263 1.58979 22.32402 22.41117 22.53182 22.56021 22.57891 22.61469 22.63345 22.65685 22.67392 22.69452 22.76087 22.78447 31.54005 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.120507 -0.140215 0.456028 -0.763140 -0.428815 -0.646212 -0.379979 -0.456670 -0.232518 -0.222965 -0.245660 0.197492 -0.501228 0.186835 0.244006 0.218952 0.235324 0.203375 0.257069 0.254171 0.248440 0.184571 0.269185 0.232406 0.224223 0.223401 0.226527 0.275905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.120507 0.046619 0.456028 -0.064858 0.031628 0.040970 -0.110794 -0.224264 -0.008295 0.000436 -0.019133 0.197492 -0.225324 0.00000 7.42306738e-02 3.66645382e-01 2.43190865e-01 1.76313569e+02 3.29431782e+00 1.15802646e+02 8.54506400e+00 1.50280809e+01 9.86349205e+01 -10.0344 -3.1610 -0.0007 -0.0003 -0.0002 8.0097 37.3141 52.9076 87.1002 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 37.2012 52.8985 87.0986 90.8739 151.0346 186.1754 217.9658 246.1377 274.6548 282.4376 311.6166 324.5787 346.4996 383.0373 407.0336 457.3648 536.7346 568.7414 608.1255 617.9856 628.0361 660.0828 709.0077 754.7431 773.2341 798.9357 859.1171 922.1366 928.1195 951.2108 980.2574 981.6041 990.1590 998.2046 1018.9179 1027.3957 1059.3651 1075.8494 1088.8739 1117.9430 1144.1933 1170.2921 1180.6796 1199.0369 1219.2536 1258.2013 1290.2159 1311.8729 1333.0897 1356.5044 1383.7929 1387.3456 1430.7824 1441.6918 1455.5853 1473.2401 1475.9081 1477.4867 1482.3381 1487.6300 1594.0030 1612.4380 2144.7979 2815.8981 2824.8676 2868.2298 2986.0504 3048.0745 3051.5878 3083.0968 3092.7556 3108.5884 3111.1150 3123.1446 3135.6583 3147.2422 3161.5606 3427.6833 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