Gaussian 09 GINC-KIMIK2125 CBGUSER 000010836 EM64L-G09RevD.01 16-Apr-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 134.1137 0 1 AuxInfo=1/0/N:5,8,11,9,10,6,7,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22676.inp" -scrdir="/scratch/" chk=000010836.chk nprocshared=8 mem=31GB #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 000010836 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 14 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 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 2 8 18 3 5 12 4 13 14 6 7 15 16 17 9 19 10 20 21 22 23 11 24 11 25 26 1.4659 1.4534 1.0201 1.5396 1.5287 1.0983 1.5099 1.0962 1.0992 1.3859 1.3857 1.0944 1.0957 1.0965 1.3949 1.0863 1.3949 1.0861 1.096 1.0941 1.0953 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 3 3 5 2 2 2 4 4 13 3 3 6 2 2 2 15 15 16 4 4 9 4 4 10 1 1 1 21 21 22 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 18 18 3 5 12 5 12 12 4 13 14 13 14 14 6 7 7 15 16 17 16 17 17 9 19 19 10 20 20 21 22 23 22 23 23 11 24 24 11 25 25 10 26 26 110.6053 108.9053 109.2161 109.4763 108.3355 109.206 112.5538 109.5824 107.6193 113.6051 112.1006 110.2852 105.9795 109.0898 105.3659 119.3455 119.3454 121.3092 111.5273 111.6457 110.8798 108.4931 106.3784 107.6921 119.3484 121.2234 119.4279 119.3446 121.3263 119.3283 108.5532 112.3523 112.8174 105.5602 106.8707 110.2597 119.9942 120.0113 119.9945 120.0005 120.0003 119.9991 120.0031 119.9994 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 18 18 18 2 2 2 18 18 18 1 1 1 5 5 5 12 12 12 1 1 1 3 3 3 12 12 12 2 2 13 13 14 14 3 3 7 7 3 3 6 6 4 4 19 19 4 4 20 20 6 6 24 24 7 7 25 25 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 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 5 12 3 5 12 21 22 23 21 22 23 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 6 7 6 7 6 7 9 19 9 19 10 20 10 20 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 26 -56.4934 -179.5722 63.4837 -176.5226 60.3986 -56.5455 -164.4213 79.2223 -46.1715 -44.5786 -160.935 73.6713 178.3106 58.1976 -58.8672 -61.1465 178.7406 61.6757 58.5643 -61.5487 -178.6135 -171.2787 67.1616 -52.9257 67.5248 -54.0349 -174.1223 -53.3178 -174.8775 65.0352 -90.0195 89.9981 33.5006 -146.4818 146.5033 -33.479 -179.9793 0.2027 0.0027 -179.8154 179.9853 0.3016 0.0034 -179.6804 -0.0058 -179.9598 179.8155 -0.1385 -0.0063 -179.9351 179.6838 -0.245 0.0029 -179.9993 179.9569 -0.0453 0.0032 -179.9946 179.932 -0.0658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4446 LenP2D= 15571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.01D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00271 0.00350 0.00465 0.00736 0.01602 0.02134 0.02157 0.02157 0.02161 0.02172 0.02182 0.02218 0.02229 0.02276 0.04072 0.04408 0.05110 0.05506 0.05573 0.05616 0.05957 0.06936 0.07523 0.09492 0.12358 0.13005 0.15604 0.15912 0.15956 0.15999 0.16000 0.16000 0.16002 0.16022 0.16033 0.16174 0.16620 0.17296 0.19061 0.22000 0.22011 0.23004 0.23319 0.25023 0.26759 0.29478 0.30102 0.32138 0.33834 0.34027 0.34087 0.34153 0.34186 0.34249 0.34364 0.34409 0.34755 0.35226 0.35257 0.35268 0.35274 0.35427 0.37726 0.40434 0.42347 0.42963 0.44482 0.46473 0.46513 0.47800 0.49047 RFO step: Lambda=-1.19253300D-07. 1 2 3 0.00161966 0.00000354 0.00000000 0.00000330 0.00000040 0.00000040 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 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 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 2.79938 2.78431 1.94126 2.95374 2.91161 2.11900 2.87259 2.09195 2.08956 2.68500 2.68155 2.08409 2.09054 2.09199 2.66962 2.07429 2.67219 2.07336 2.08724 2.08915 2.11384 2.67373 2.07166 2.67191 2.07154 2.07099 2.03050 1.94364 1.95616 1.91828 1.90470 1.93624 1.94412 1.87069 1.88975 1.97888 1.88591 1.87662 1.91201 1.93956 1.86669 2.10390 2.11683 2.06228 1.93447 1.92028 1.93838 1.89430 1.88438 1.89072 2.11262 2.08224 2.08825 2.11299 2.08006 2.09012 1.91105 1.93017 1.98908 1.86806 1.88741 1.87366 2.09704 2.09290 2.09324 2.09672 2.09203 2.09443 2.08471 2.09902 2.09944 -1.33841 2.80805 0.72734 2.67422 0.53749 -1.54322 -3.04478 1.18406 -0.92852 -0.78018 -2.83453 1.33607 2.99403 0.87124 -1.13800 -1.17594 2.98446 0.97521 0.88825 -1.23454 3.03940 3.09827 1.00303 -1.09025 0.97713 -1.11810 3.07181 -1.07556 3.11239 1.01911 -1.28811 1.83308 0.82000 -2.34199 2.87891 -0.28308 3.12013 -0.03429 -0.00169 3.12708 -3.12193 0.02514 -0.00026 -3.13638 0.00115 3.13729 -3.12757 0.00856 0.00276 -3.13620 3.13885 -0.00011 0.00136 3.13765 -3.13478 0.00151 -0.00329 -3.13958 3.13566 -0.00062 0.00004 0.00009 0.00005 0.00008 0.00000 -0.00001 -0.00009 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00001 0.00008 -0.00001 -0.00002 0.00015 -0.00030 0.00001 -0.00013 0.00002 0.00002 -0.00015 -0.00004 0.00001 -0.00014 0.00004 -0.00014 0.00002 -0.00017 -0.00008 0.00004 -0.00002 -0.00003 -0.00004 -0.00001 -0.00004 -0.00017 -0.00050 -0.00038 -0.00003 -0.00023 0.00018 0.00012 0.00008 -0.00011 -0.00007 -0.00005 -0.00025 0.00005 0.00013 0.00020 0.00009 0.00004 -0.00014 0.00011 -0.00010 -0.00039 0.00018 0.00013 0.00008 0.00007 -0.00016 0.00009 0.00008 -0.00018 0.00010 -0.00005 -0.00014 0.00016 0.00011 0.00020 -0.00027 0.00002 -0.00009 0.00006 0.00002 -0.00006 0.00004 -0.00005 0.00005 0.00000 -0.00105 -0.00103 -0.00086 0.00015 0.00017 0.00034 -0.00299 -0.00301 -0.00266 -0.00425 -0.00427 -0.00392 0.00039 0.00040 0.00032 0.00016 0.00017 0.00009 0.00014 0.00015 0.00008 0.00066 0.00043 0.00064 0.00077 0.00054 0.00076 0.00068 0.00044 0.00066 0.00000 -0.00007 -0.00008 -0.00014 0.00028 0.00022 -0.00013 -0.00029 -0.00007 -0.00023 0.00014 0.00009 0.00008 0.00002 0.00004 0.00001 0.00020 0.00017 -0.00005 -0.00001 0.00000 0.00005 0.00000 -0.00004 0.00002 -0.00002 0.00001 0.00005 -0.00003 0.00000 0.00021 0.00027 0.00010 0.00018 0.00012 -0.00015 -0.00002 -0.00006 0.00006 0.00000 0.00001 0.00007 -0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00011 0.00000 -0.00007 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00029 -0.00012 -0.00030 -0.00016 0.00027 -0.00009 -0.00007 -0.00004 0.00009 -0.00009 -0.00010 -0.00002 0.00016 0.00012 -0.00008 0.00001 -0.00003 0.00002 0.00002 0.00009 0.00012 -0.00006 -0.00009 -0.00009 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00009 -0.00021 -0.00006 -0.00001 0.00007 0.00012 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00026 -0.00025 -0.00048 0.00056 0.00057 0.00035 -0.00118 -0.00109 -0.00106 -0.00192 -0.00184 -0.00180 -0.00016 -0.00023 -0.00008 0.00003 -0.00004 0.00011 0.00007 -0.00001 0.00015 -0.00041 -0.00042 -0.00044 -0.00035 -0.00035 -0.00037 -0.00031 -0.00031 -0.00033 -0.00064 -0.00087 -0.00072 -0.00094 -0.00064 -0.00087 -0.00020 -0.00009 0.00002 0.00013 0.00015 0.00026 -0.00006 0.00004 -0.00003 0.00006 -0.00014 -0.00005 0.00012 0.00004 0.00001 -0.00006 0.00008 0.00010 -0.00001 0.00001 -0.00013 -0.00015 -0.00005 -0.00007 0.00032 0.00026 0.00018 0.00017 0.00010 0.00001 -0.00032 -0.00005 -0.00007 0.00002 0.00003 -0.00008 -0.00005 0.00000 -0.00010 0.00002 -0.00012 0.00001 -0.00006 -0.00008 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00046 -0.00062 -0.00069 -0.00019 0.00005 0.00009 0.00005 0.00003 -0.00002 -0.00016 -0.00015 -0.00027 0.00022 0.00025 0.00012 0.00010 0.00002 -0.00012 0.00014 -0.00001 -0.00027 0.00012 0.00004 -0.00001 0.00007 -0.00014 0.00007 0.00005 -0.00015 0.00009 0.00004 -0.00035 0.00009 0.00010 0.00027 -0.00014 0.00002 -0.00006 0.00004 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00132 -0.00128 -0.00134 0.00071 0.00074 0.00069 -0.00416 -0.00410 -0.00372 -0.00617 -0.00611 -0.00572 0.00023 0.00017 0.00025 0.00019 0.00013 0.00021 0.00021 0.00015 0.00023 0.00024 0.00001 0.00021 0.00043 0.00019 0.00039 0.00037 0.00014 0.00033 -0.00065 -0.00093 -0.00079 -0.00108 -0.00036 -0.00065 -0.00033 -0.00038 -0.00005 -0.00010 0.00029 0.00035 0.00002 0.00007 0.00001 0.00007 0.00005 0.00012 0.00007 0.00004 0.00002 -0.00002 0.00008 0.00006 0.00001 -0.00001 -0.00012 -0.00010 -0.00008 -0.00006 2.79970 2.78458 1.94144 2.95391 2.91171 2.11901 2.87226 2.09190 2.08949 2.68502 2.68158 2.08401 2.09049 2.09200 2.66951 2.07430 2.67207 2.07337 2.08718 2.08906 2.11381 2.67369 2.07164 2.67189 2.07153 2.07096 2.03005 1.94301 1.95548 1.91808 1.90474 1.93633 1.94417 1.87072 1.88973 1.97871 1.88575 1.87635 1.91223 1.93981 1.86681 2.10400 2.11685 2.06216 1.93460 1.92028 1.93810 1.89442 1.88442 1.89071 2.11269 2.08210 2.08832 2.11304 2.07991 2.09022 1.91110 1.92982 1.98917 1.86816 1.88768 1.87352 2.09705 2.09284 2.09327 2.09676 2.09198 2.09444 2.08466 2.09906 2.09945 -1.33972 2.80677 0.72600 2.67493 0.53823 -1.54253 -3.04894 1.17996 -0.93224 -0.78635 -2.84064 1.33035 2.99426 0.87141 -1.13776 -1.17575 2.98459 0.97542 0.88846 -1.23439 3.03963 3.09851 1.00304 -1.09004 0.97756 -1.11791 3.07220 -1.07519 3.11253 1.01944 -1.28876 1.83215 0.81920 -2.34307 2.87855 -0.28373 3.11980 -0.03467 -0.00174 3.12698 -3.12163 0.02548 -0.00025 -3.13632 0.00116 3.13736 -3.12752 0.00869 0.00283 -3.13616 3.13887 -0.00012 0.00144 3.13771 -3.13476 0.00151 -0.00340 -3.13967 3.13558 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000020 0.008359 0.001620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.149960e-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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 2 8 18 3 5 12 4 13 14 6 7 15 16 17 9 19 10 20 21 22 23 11 24 11 25 26 1.4814 1.4734 1.0273 1.5631 1.5408 1.1213 1.5201 1.107 1.1057 1.4208 1.419 1.1029 1.1063 1.107 1.4127 1.0977 1.4141 1.0972 1.1045 1.1055 1.1186 1.4149 1.0963 1.4139 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 1 1 1 3 3 5 2 2 2 4 4 13 3 3 6 2 2 2 15 15 16 4 4 9 4 4 10 1 1 1 21 21 22 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 18 18 3 5 12 5 12 12 4 13 14 13 14 14 6 7 7 15 16 17 16 17 17 9 19 19 10 20 20 21 22 23 22 23 23 11 24 24 11 25 25 10 26 26 116.3393 111.3623 112.08 109.9093 109.1311 110.9384 111.3897 107.1825 108.2746 113.3812 108.0545 107.5223 109.5501 111.1285 106.9535 120.5446 121.2856 118.1599 110.8367 110.024 111.0608 108.5352 107.9669 108.3305 121.0445 119.3034 119.6481 121.0654 119.1786 119.7553 109.4953 110.5908 113.9656 107.0317 108.1404 107.353 120.1513 119.9143 119.9336 120.1334 119.8643 120.0021 119.4452 120.2649 120.2892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 18 18 18 2 2 2 18 18 18 1 1 1 5 5 5 12 12 12 1 1 1 3 3 3 12 12 12 2 2 13 13 14 14 3 3 7 7 3 3 6 6 4 4 19 19 4 4 20 20 6 6 24 24 7 7 25 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 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 5 12 3 5 12 21 22 23 21 22 23 4 13 14 4 13 14 4 13 14 15 16 17 15 16 17 15 16 17 6 7 6 7 6 7 9 19 9 19 10 20 10 20 11 24 11 24 11 25 11 25 10 26 10 26 9 26 9 -76.6852 160.8892 41.6734 153.2214 30.7959 -88.4199 -174.4529 67.8418 -53.2005 -44.7012 -162.4065 76.5512 171.5452 49.9186 -65.2029 -67.3765 170.9969 55.8754 50.8928 -70.7338 174.1448 177.5176 57.4697 -62.4665 55.9857 -64.0623 176.0016 -61.6253 178.3267 58.3906 -73.8035 105.0277 46.9825 -134.1863 164.9494 -16.2193 178.7703 -1.9645 -0.0968 179.1684 -178.8734 1.4402 -0.0151 -179.7015 0.0659 179.7533 -179.1967 0.4907 0.1582 -179.6908 179.8428 -0.0062 0.0779 179.774 -179.6095 0.0867 -0.1884 -179.8845 179.6604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:5,8,11,9,10,6,7,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.465924 0.000000 2.454408 1.539554 0.000000 3.818312 2.551833 1.509939 0.000000 2.428113 1.528688 2.551957 3.078618 0.000000 4.612651 3.364831 2.500317 1.385868 4.092336 0.000000 4.633689 3.364508 2.500160 1.385685 3.281735 2.415911 0.000000 1.453364 2.400163 2.825072 4.221412 3.734630 4.722567 5.299113 0.000000 5.926867 4.593039 3.782121 2.400244 5.043356 1.394863 2.789780 6.110568 0.000000 5.943212 4.592735 3.781980 2.400062 4.411013 2.789623 1.394890 6.566341 2.415964 0.000000 6.492270 5.097147 4.281333 2.771394 5.175864 2.415871 2.415988 6.909809 1.394826 1.394845 0.000000 2.101062 1.098293 2.170233 2.793436 2.135308 3.163754 3.777924 2.671341 4.337655 4.803950 5.034776 0.000000 2.723854 2.200403 1.096194 2.095920 3.512080 2.579008 3.300923 2.488071 3.942762 4.448613 4.702592 2.546313 0.000000 2.702759 2.179897 1.099225 2.138659 2.821320 3.335684 2.634374 3.173844 4.492457 3.999388 4.755601 3.083079 1.746003 0.000000 3.389957 2.182252 2.881913 2.836899 1.094350 3.724478 2.808302 4.563862 4.425265 3.687369 4.409620 2.445141 3.880271 3.285562 0.000000 2.757650 2.184743 2.779427 3.376854 1.095691 4.607482 3.283210 4.094584 5.529467 4.486051 5.479236 3.063997 3.795624 2.604577 1.777304 0.000000 2.633343 2.175786 3.502735 4.104658 1.096507 4.990298 4.336690 4.008336 5.923076 5.383813 6.092875 2.512227 4.350379 3.793018 1.754041 1.770056 0.000000 1.020068 2.039232 3.342042 4.574364 2.615282 5.293560 5.338233 2.031920 6.556104 6.592172 7.120330 2.357811 3.648792 3.652358 3.581897 3.078216 2.379402 0.000000 4.483546 3.432850 2.716695 2.159022 4.467691 1.086272 3.404089 4.300318 2.148151 3.875853 3.396396 3.027938 2.408114 3.676237 4.269151 5.093591 5.252252 5.129076 0.000000 4.526368 3.437413 2.718259 2.159819 3.057155 3.404671 1.086142 5.368973 3.875859 2.146999 3.395680 4.100653 3.656689 2.459486 2.756408 2.710469 4.096079 5.216338 4.308924 0.000000 2.080154 3.328957 3.886738 5.308404 4.496534 5.807803 6.346555 1.095966 7.194014 7.635567 8.002420 3.567749 3.548191 4.111247 5.413193 4.797013 4.568698 2.269781 5.336195 6.339449 0.000000 2.125747 2.842068 2.670044 4.080978 4.187662 4.623615 5.137148 1.094109 6.010257 6.413716 6.782444 3.294418 2.103788 2.790414 4.971663 4.353545 4.671405 2.942295 4.240928 5.189927 1.744002 0.000000 2.132270 2.591275 3.024583 4.176768 4.037249 4.359725 5.407311 1.095296 5.711328 6.546060 6.673870 2.403581 2.528561 3.680648 4.684991 4.624458 4.293894 2.510260 3.741176 5.681219 1.759990 1.796298 0.000000 6.682322 5.395409 4.652965 3.386215 5.945763 2.154238 3.875880 6.719652 1.086101 3.400154 2.154025 4.979104 4.643988 5.435859 5.323823 6.518394 6.754644 7.268410 2.471823 4.961954 7.773771 6.642591 6.176170 0.000000 6.708409 5.395395 4.652732 3.385973 4.972588 3.875740 2.154158 7.445238 3.400198 1.086118 2.154105 5.690344 5.395742 4.700955 4.207686 4.889594 5.898435 7.326722 4.961968 2.469972 8.489985 7.282643 7.506381 4.297069 0.000000 7.559303 6.148155 5.367376 3.857437 6.145151 3.400073 3.400154 7.978847 2.154029 2.154026 1.086043 6.034430 5.766147 5.820228 5.300958 6.442624 7.018384 8.158214 4.291740 4.290704 9.070880 7.854392 7.703782 2.480798 2.480869 0.000000 2.4913850 0.5914736 0.5229494 -9.89578 -9.89471 -9.89306 -9.89149 -9.88396 -9.87126 -0.83264 -0.78325 -0.71072 -0.67522 -0.66875 -0.61672 -0.58997 -0.54554 -0.53550 -0.50436 -0.46049 -0.43440 -0.41784 -0.40738 -0.39607 -0.39230 -0.37334 -0.36709 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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 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 -13.97246 -9.91922 -9.90035 -9.89993 -9.89636 -9.89578 -9.89471 -9.89306 -9.89149 -9.88396 -9.87126 -0.83264 -0.78325 -0.71072 -0.67522 -0.66875 -0.61672 -0.58997 -0.54554 -0.53550 -0.50436 -0.46049 -0.43440 -0.41784 -0.40738 -0.39607 -0.39230 -0.37334 -0.36709 -0.34873 -0.33971 -0.32911 -0.32326 -0.30437 -0.29894 -0.29728 -0.28563 -0.28090 -0.22337 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1.097173 5.861096 3.916513 2.177920 3.442736 4.318393 3.640808 2.434659 3.010058 3.387278 4.576546 5.420423 4.340082 0.000000 2.115912 3.441583 4.147887 5.530288 4.545116 5.954532 6.687955 1.104522 7.349841 7.958631 8.250915 3.699319 3.747684 4.428975 5.505317 4.740693 4.616625 2.354988 5.383136 6.742786 0.000000 2.130449 2.853908 2.946806 4.225735 4.298460 4.564841 5.469204 1.105529 5.962592 6.683160 6.896738 3.069868 2.216058 3.393196 5.032284 4.580289 4.734309 2.985035 3.986616 5.661366 1.776929 0.000000 2.181985 2.804258 3.632913 4.686063 4.094281 4.744570 5.995977 1.118596 6.061376 7.087844 7.120483 2.507270 3.251174 4.333250 4.833417 4.686872 4.144543 2.617738 4.010555 6.324071 1.800159 1.791962 0.000000 6.596738 5.311818 4.731076 3.456288 5.881882 2.177669 3.915607 6.766731 1.096276 3.437674 2.179835 4.711484 4.860980 5.596829 5.244600 6.665844 6.498555 7.305670 2.502418 5.012768 7.864862 6.478535 6.425288 0.000000 6.970791 5.629614 4.739218 3.455405 5.357086 3.915729 2.178302 7.860555 3.438233 1.096213 2.179651 5.826552 5.474926 4.773640 4.465962 5.505940 6.250333 7.541182 5.013304 2.504441 8.855233 7.626759 8.079611 4.346333 0.000000 7.666501 6.242250 5.471953 3.952030 6.317012 3.444702 3.445232 8.226064 2.183098 2.182489 1.095922 5.984650 5.940272 5.967886 5.407448 6.849493 7.057545 8.307840 4.347980 4.349150 9.316626 7.955647 8.128190 2.514260 2.514801 0.000000 2.4292879 0.5527945 0.4995032 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4656 NPrTT= 23281 LenC2= 4426 LenP2D= 15422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.928253612015 -444.011401625838 -0.083148013823 -444.166055000016 -0.154653374178 -444.167868588198 -0.001813588182 -444.171271662252 -0.003403074053 -444.171477667373 -0.000206005122 -444.171489182373 -0.000011514999 -444.171520108504 -0.000030926132 -444.171520198811 -0.000000090307 -444.171520216526 -0.000000017715 -444.171520240820 -0.000000024294 -444.171520244105 -0.000000003285 -444.171520244180 -0.000000000074 -444.171520244175 0.000000000005 -444.171520244 14 4.424947306761e+02 -2.225039370691e+03 7.415476342537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 4160749568 MDV= 4111956822 LenX= 4111956822 LenY= 4111936781 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21532244e-01 -2.59389971e-01 -4.25566170e-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 7 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 -0.000404224 0.001323401 0.007049077 0.002232101 0.014400255 0.006442464 0.009090174 -0.002805273 0.004204060 -0.034479740 0.001212494 0.007584215 0.004289049 0.002825149 -0.003091503 0.007897877 -0.011711249 -0.008412438 0.011403068 0.013435720 0.003687140 -0.022649470 -0.005304720 0.006561314 0.005825916 -0.010153758 -0.006427247 0.006693241 0.010930638 0.003041666 0.013559199 0.000514338 -0.003276262 0.007956622 -0.010295020 -0.009721668 -0.006160721 -0.004853112 -0.002234886 -0.005502531 0.005954054 0.001503252 0.006396827 0.000351146 -0.001397323 -0.001348064 0.001910680 0.005335498 -0.006160211 0.001499914 -0.004097121 -0.006530178 0.007258618 -0.004529235 -0.005410985 -0.004813183 -0.000146169 -0.004903125 0.003421538 0.003047494 -0.007321442 -0.001714624 0.000432754 0.004215475 -0.001662591 0.003478080 0.006925081 -0.012091753 -0.006277952 0.003579938 -0.005288668 -0.002983899 0.004055258 0.005470654 0.001592862 0.006750865 0.000185352 -0.001364173 0.034479740 0.007710585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -444.184588964280 -444.184605326768 -0.000016362488 -444.184605312364 0.000000014403 -444.184605340890 -0.000000028526 -444.184605341714 -0.000000000824 -444.184605342006 -0.000000000292 -444.184605342032 -0.000000000026 -444.184605342020 0.000000000011 -444.184605342 8 4.417407353919e+02 -2.200877985478e+03 7.299498471197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194287. IVT= 79362 IEndB= 79362 NGot= 4160749568 MDV= 4111956822 LenX= 4111956822 LenY= 4111936781 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= 9870 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 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 -13.974508 -9.925244 -9.908432 -9.908043 -9.901428 -9.901161 -9.900139 -9.898179 -9.897967 -9.887993 -9.879569 -0.816484 -0.770643 -0.705395 -0.667590 -0.665654 -0.610759 -0.589472 -0.540980 -0.531944 -0.501736 -0.453833 -0.426125 -0.415369 -0.401805 -0.396436 -0.389176 -0.366911 -0.360827 -0.350369 -0.335864 -0.332856 -0.320406 -0.313176 -0.296478 -0.293734 -0.288565 -0.280280 -0.220303 -0.211950 -0.162235 -0.033063 -0.030490 0.071556 0.092257 0.096339 0.103367 0.113397 0.117768 0.122368 0.133468 0.135641 0.143472 0.147010 0.155200 0.168513 0.176343 0.180880 0.187197 0.188543 0.208760 0.211972 0.219590 0.228932 0.231749 0.245464 0.266282 0.275413 0.283074 0.291517 0.294287 0.303065 0.315180 0.328884 0.337150 0.350629 0.358715 0.366214 0.375167 0.376339 0.388828 0.401741 0.412730 0.420544 0.428519 0.433188 0.438244 0.463503 0.470048 0.495863 0.510108 0.524605 0.546616 0.577259 0.578052 0.616021 0.619976 0.643018 0.663133 0.670247 0.736524 0.740582 0.780204 0.814726 0.861103 0.905978 0.912055 0.925247 0.934365 0.967843 0.987612 1.008866 1.034360 1.044096 1.070663 1.088017 1.089991 1.110729 1.119972 1.154170 1.160653 1.212515 1.226998 1.253114 1.293140 1.351680 1.399700 1.477465 1.499054 22.321992 22.508746 22.552559 22.559341 22.587381 22.640338 22.661707 22.682483 22.701079 22.783017 31.514470 22.049515 15.960861 15.958667 15.955897 15.956017 15.955953 15.956371 15.954827 15.955155 15.956055 15.956300 1.727148 1.486116 1.487582 1.600121 1.529821 1.452325 1.476242 1.415276 1.478654 1.344197 0.988170 1.210218 1.174295 1.204366 1.306606 1.147301 1.181913 1.011086 1.253725 1.176027 1.132396 1.011731 1.266039 1.275510 1.218002 1.440199 1.287889 1.130727 1.208342 1.632728 1.367089 1.423085 1.162916 1.355485 1.102799 1.258377 1.215687 1.149709 1.034212 1.187935 1.159276 1.198549 1.176837 1.062899 1.254022 1.151398 1.157357 1.089559 1.183396 1.368983 1.382394 1.211696 1.286750 1.164834 1.123850 1.327369 1.283238 1.343170 1.306267 1.368886 1.288495 1.524972 1.486510 1.493766 1.674091 1.924155 2.144726 1.684388 1.661046 1.701052 1.641488 1.960192 2.099916 1.982639 2.268713 2.115763 2.157091 2.212164 1.802555 1.729950 1.879693 2.192465 2.178895 2.009327 2.612083 1.844202 2.781828 2.159832 1.794988 2.417665 2.638322 2.356059 2.342885 2.846822 2.994707 2.938818 2.951429 2.985241 2.949757 2.937848 2.909568 2.936661 2.788616 2.695029 2.733687 2.733222 2.621833 2.759385 2.656476 2.533970 2.578548 2.701970 2.666537 2.791937 2.774019 2.845080 3.550916 2.936767 57.409189 57.407550 57.403009 57.405885 57.405011 57.390217 57.387261 57.396117 57.390912 57.381513 80.072209 4.417407353919D+02 PT894.700S 2017-04-16T23:35:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N 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 -0.265643 -0.068815 -0.595651 0.502987 -0.731591 -0.438180 -0.406991 -0.678163 -0.235637 -0.251309 -0.247696 0.211750 0.228807 0.228402 0.234632 0.224241 0.204423 0.248418 0.242296 0.248759 0.221420 0.240315 0.194532 0.227982 0.229432 0.231282 0.00000 -9.90116 -9.90014 -9.89818 -9.89797 -9.88799 -9.87957 -0.81648 -0.77064 -0.70539 -0.66759 -0.66565 -0.61076 -0.58947 -0.54098 -0.53194 -0.50174 -0.45383 -0.42613 -0.41537 -0.40181 -0.39644 -0.38918 -0.36691 -0.36083 -0.35037 -0.33586 -0.33286 -0.32041 -0.31318 -0.29648 -0.29373 -0.28856 -0.28028 -0.22030 -0.21195 -0.16223 -0.03306 -0.03049 0.07156 0.09226 0.09634 0.10337 0.11340 0.11777 0.12237 0.13347 0.13564 0.14347 0.14701 0.15520 0.16851 0.17634 0.18088 0.18720 0.18854 0.20876 0.21197 0.21959 0.22893 0.23175 0.24546 0.26628 0.27541 0.28307 0.29152 0.29429 0.30306 0.31518 0.32888 0.33715 0.35063 0.35872 0.36621 0.37517 0.37634 0.38883 0.40174 0.41273 0.42054 0.42852 0.43319 0.43824 0.46350 0.47005 0.49586 0.51011 0.52461 0.54662 0.57726 0.57805 0.61602 0.61998 0.64302 0.66313 0.67025 0.73652 0.74058 0.78020 0.81473 0.86110 0.90598 0.91205 0.92525 0.93436 0.96784 0.98761 1.00887 1.03436 1.04410 1.07066 1.08802 1.08999 1.11073 1.11997 1.15417 1.16065 1.21252 1.22700 1.25311 1.29314 1.35168 1.39970 1.47746 1.49905 22.32199 22.50875 22.55256 22.55934 22.58738 22.64034 22.66171 22.68248 22.70108 22.78302 31.51447 1 2 3 4 5 6 7 8 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15934 0.83107 0.82951 0.76153 0.90713 0.94637 1.19423 0.12647 0.13882 0.43736 1.17443 0.81415 0.73507 0.54406 0.78767 0.89533 0.87845 -0.00081 0.07466 0.13029 1.17427 0.81410 0.72350 0.68443 0.85824 0.93280 0.88274 0.07446 0.27914 0.14896 1.17443 0.81399 0.75714 0.39729 0.89941 0.87895 0.79302 -0.13184 -0.15505 0.07468 1.17424 0.81430 0.72395 0.70345 0.92929 0.86874 0.91445 0.25647 0.14588 0.21002 1.17439 0.81404 0.75123 0.55117 0.91368 0.89354 0.80432 0.10560 0.18192 0.20773 1.17440 0.81405 0.75278 0.54881 0.90977 0.89012 0.80885 0.08231 0.19257 0.24905 1.17428 0.81443 0.73348 0.68523 0.92880 0.81190 0.93509 0.22162 0.10528 0.22593 1.17442 0.81415 0.75537 0.52160 0.90813 0.89310 0.80136 0.01088 0.12845 0.22446 1.17442 0.81415 0.75558 0.51881 0.91294 0.89234 0.79665 0.05876 0.12541 0.18048 1.17442 0.81418 0.75444 0.53190 0.92555 0.87675 0.80107 0.14655 0.03190 0.18771 0.51537 0.28478 0.51369 0.27190 0.51193 0.26659 0.50962 0.24582 0.50826 0.27273 0.51114 0.28222 0.50571 0.22839 0.51641 0.25329 0.51644 0.24953 0.51277 0.26680 0.51454 0.26158 0.51026 0.29819 0.51652 0.26148 0.51638 0.26093 0.51614 0.25770 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 N 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 -0.331815 -0.033315 -0.572630 0.497975 -0.740784 -0.397627 -0.422713 -0.636047 -0.231941 -0.229535 -0.244470 0.199850 0.214410 0.221486 0.244559 0.219014 0.206638 0.265904 0.230300 0.234028 0.220434 0.223882 0.191552 0.222000 0.222687 0.226159 0.00000 -2.63849016e-01 -8.30380945e-02 -4.17601628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6706 -0.2111 -1.0614 1.2732 -61.4594 -64.0611 -70.0791 2.0887 2.2023 2.1584 3.7405 1.1388 -4.8792 2.0887 2.2023 2.1584 20.2015 -2.0927 -0.4202 8.1241 -0.7045 -21.3184 3.5871 0.3021 1.2035 11.5336 -2183.6995 -527.2284 -254.8080 -13.9645 11.9015 -42.0938 8.1386 -6.4477 -8.8646 -468.0579 -464.7801 -121.9953 0.7146 -7.2757 -17.3672 0 -444.1846053 4.193E-9 4.503E-5 2.7809537,0.8466433,-3.6275971,1.5528933,1.6373505,1.6047358 C01 [X(C10H15N1)] -0.263849 -0.0830381 -0.4176016 @ 0.000003023 0.000097702 0.000142268 -0.000025874 0.000009746 -0.000131363 0.000182500 -0.000025091 0.000119560 -0.000119743 -0.000017557 0.000009816 0.000045968 0.000023249 0.000015111 0.000055466 0.000008263 -0.000013622 0.000059032 0.000015008 -0.000026443 -0.000049314 -0.000129601 -0.000036018 -0.000020988 0.000016641 0.000020606 -0.000039212 -0.000007055 0.000005264 0.000004048 -0.000009075 -0.000003194 0.000001173 0.000000112 0.000012810 -0.000026088 0.000019709 -0.000025067 -0.000023896 -0.000007824 -0.000028862 -0.000020740 -0.000001663 -0.000002353 0.000000034 -0.000009144 -0.000014996 -0.000001721 -0.000012589 -0.000001652 -0.000017368 -0.000008439 -0.000077365 -0.000003623 0.000000919 0.000014865 -0.000009253 -0.000007220 0.000003908 0.000021877 0.000007227 0.000015255 0.000007313 0.000011819 -0.000021931 0.000000040 0.000022144 0.000012345 -0.000005885 0.000003729 0.000006267 -0.000005208 -0.000004722 0.000000676 -0.000011561 0.000003712 0.000004115 134.1137 AuxInfo=1/0/N:5,8,11,9,10,6,7,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000010836 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:5,8,11,9,10,6,7,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2077.inp" -scrdir="/scratch/" chk=000010836-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 000010836 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 14 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 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 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 (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| 0.000200 0.000053 0.032804 0.011313 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.095903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.0027893107 140 324 140 41 41 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 26 26 26 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 0 134.1137 AuxInfo=1/0/N:5,8,11,9,10,6,7,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481368 0.000000 2.492900 1.563051 0.000000 3.855422 2.576758 1.520108 0.000000 2.462608 1.540759 2.563925 3.147731 0.000000 4.548181 3.281793 2.554369 1.420840 4.029871 0.000000 4.849788 3.565114 2.562161 1.419015 3.594557 2.436270 0.000000 1.473396 2.510410 3.181878 4.489200 3.803247 4.855436 5.703973 0.000000 5.903991 4.560793 3.858084 2.466733 5.043839 1.412702 2.819350 6.247369 0.000000 6.141638 4.771050 3.864389 2.466581 4.704608 2.819540 1.414061 6.930572 2.442927 0.000000 6.592611 5.183144 4.376038 2.856111 5.333366 2.450620 2.450740 7.166527 1.414877 1.413912 0.000000 2.153848 1.121327 2.176246 2.728842 2.171365 2.920079 3.886335 2.684184 4.139615 4.873209 4.981092 0.000000 2.640247 2.177415 1.107013 2.159266 3.498573 2.769426 3.350492 2.791826 4.134977 4.546430 4.864974 2.552896 0.000000 2.753526 2.169455 1.105749 2.178343 2.741167 3.460131 2.680404 3.643385 4.636506 4.087139 4.891414 3.076920 1.778211 0.000000 3.428248 2.190679 2.787076 2.794391 1.102853 3.609022 2.962216 4.659885 4.377769 3.862829 4.489460 2.524422 3.826479 3.042445 0.000000 2.694225 2.182898 2.841371 3.593725 1.106265 4.721292 3.790060 4.151963 5.738381 5.000252 5.860572 3.095933 3.783406 2.564878 1.793261 0.000000 2.750526 2.196669 3.532486 4.118984 1.107034 4.801965 4.611726 4.010308 5.768127 5.612697 6.128231 2.508571 4.349159 3.779743 1.787462 1.794342 0.000000 1.027270 2.087674 3.359647 4.626528 2.492741 5.324951 5.504636 2.089039 6.621801 6.769445 7.257826 2.654739 3.646040 3.520653 3.565921 2.659899 2.387935 0.000000 4.294019 3.236433 2.753462 2.179518 4.283864 1.097664 3.432384 4.291616 2.175946 3.917129 3.442430 2.640595 2.630153 3.802992 4.084710 5.063965 4.920127 5.095952 0.000000 4.842605 3.727531 2.764592 2.176117 3.519219 3.431411 1.097174 5.861096 3.916514 2.177920 3.442736 4.318394 3.640808 2.434658 3.010058 3.387277 4.576547 5.420422 4.340083 0.000000 2.115912 3.441583 4.147886 5.530288 4.545116 5.954531 6.687955 1.104523 7.349841 7.958630 8.250915 3.699319 3.747683 4.428975 5.505317 4.740693 4.616625 2.354988 5.383135 6.742785 0.000000 2.130450 2.853908 2.946806 4.225735 4.298460 4.564841 5.469204 1.105529 5.962593 6.683160 6.896737 3.069869 2.216058 3.393196 5.032284 4.580289 4.734309 2.985034 3.986616 5.661366 1.776929 0.000000 2.181985 2.804258 3.632913 4.686063 4.094280 4.744570 5.995977 1.118596 6.061376 7.087844 7.120483 2.507270 3.251174 4.333250 4.833417 4.686872 4.144544 2.617737 4.010554 6.324071 1.800159 1.791963 0.000000 6.596737 5.311818 4.731075 3.456287 5.881882 2.177668 3.915607 6.766730 1.096275 3.437673 2.179835 4.711484 4.860979 5.596828 5.244599 6.665843 6.498555 7.305669 2.502418 5.012768 7.864861 6.478534 6.425288 0.000000 6.970791 5.629614 4.739218 3.455405 5.357086 3.915730 2.178302 7.860554 3.438233 1.096213 2.179651 5.826552 5.474926 4.773639 4.465961 5.505940 6.250332 7.541181 5.013304 2.504441 8.855232 7.626759 8.079610 4.346333 0.000000 7.666501 6.242250 5.471954 3.952031 6.317013 3.444703 3.445233 8.226064 2.183098 2.182489 1.095923 5.984650 5.940273 5.967887 5.407449 6.849493 7.057545 8.307840 4.347981 4.349151 9.316626 7.955648 8.128191 2.514260 2.514801 0.000000 C10H15N 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 0 134.1137 AuxInfo=1/0/N:5,8,11,9,10,6,7,3,2,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3/rA:26NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s4;s1;s6;s7;s9s10;s2;s3;s3;s5;s5;s5;s1;s6;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4292874 0.5527946 0.4995032 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= 4656 NPrTT= 23281 LenC2= 4426 LenP2D= 15422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.10D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 139 139 139 139 139 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -443.961919243436 -444.038796382052 -0.076877138616 -444.180269384723 -0.141473002672 -444.181522135701 -0.001252750978 -444.184458787656 -0.002936651955 -444.184517544288 -0.000058756632 -444.184533302207 -0.000015757919 -444.184612773798 -0.000079471591 -444.184612883168 -0.000000109370 -444.184612895853 -0.000000012685 -444.184612935176 -0.000000039323 -444.184612939576 -0.000000004399 -444.184612939660 -0.000000000085 -444.184612939663 -0.000000000003 -444.184612939662 0.000000000002 -444.184612940 15 4.417406375875e+02 -2.200877830057e+03 7.299497902189e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194243. IVT= 79318 IEndB= 79318 NGot= 939524096 MDV= 890731394 LenX= 890731394 LenY= 890711353 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= 9870 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122542. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.01D-15 1.23D-09 XBig12= 2.21D+02 8.55D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 4.69D+01 1.62D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.56D-01 6.62D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 2.51D-05 6.79D-04. 33 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 5.30D-09 6.34D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 1.62D-13 2.86D-08. 1 vectors produced by pass 6 Test12= 5.01D-15 1.23D-09 XBig12= 1.47D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.163 -3.798 107.867 -8.168 -11.250 78.100 241.017 -8.648 202.659 -22.640 -37.688 132.281 (Enter /mnt/data/applications/G09/g09/l716.exe) PT919.400S 2017-04-16T23:39:18.000+02:00 -13.97451 -9.92525 -9.90843 -9.90805 -9.90143 -9.90116 -9.90014 -9.89818 -9.89797 -9.88800 -9.87957 -0.81648 -0.77064 -0.70540 -0.66759 -0.66565 -0.61076 -0.58947 -0.54098 -0.53195 -0.50174 -0.45383 -0.42613 -0.41537 -0.40181 -0.39644 -0.38918 -0.36691 -0.36082 -0.35037 -0.33586 -0.33285 -0.32041 -0.31318 -0.29648 -0.29374 -0.28857 -0.28028 -0.22030 -0.21195 -0.16224 -0.03306 -0.03049 0.07156 0.09225 0.09634 0.10337 0.11339 0.11777 0.12237 0.13347 0.13564 0.14347 0.14701 0.15520 0.16851 0.17634 0.18089 0.18721 0.18854 0.20877 0.21197 0.21960 0.22894 0.23175 0.24546 0.26629 0.27543 0.28308 0.29152 0.29428 0.30307 0.31518 0.32889 0.33715 0.35063 0.35871 0.36622 0.37515 0.37633 0.38882 0.40170 0.41274 0.42052 0.42851 0.43318 0.43822 0.46350 0.47005 0.49585 0.51009 0.52459 0.54660 0.57725 0.57803 0.61601 0.61995 0.64301 0.66311 0.67025 0.73651 0.74057 0.78020 0.81473 0.86110 0.90598 0.91205 0.92525 0.93436 0.96784 0.98761 1.00886 1.03434 1.04409 1.07066 1.08801 1.08999 1.11073 1.11997 1.15418 1.16066 1.21252 1.22699 1.25312 1.29313 1.35168 1.39969 1.47748 1.49904 22.32199 22.50875 22.55256 22.55934 22.58739 22.64034 22.66170 22.68248 22.70107 22.78301 31.51447 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 N 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 -0.331781 -0.033369 -0.572791 0.497892 -0.740736 -0.397627 -0.422623 -0.636019 -0.231896 -0.229555 -0.244481 0.199869 0.214438 0.221563 0.244559 0.219013 0.206626 0.265900 0.230326 0.234010 0.220427 0.223872 0.191540 0.221981 0.222698 0.226166 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.065880 0.166500 -0.136791 0.497892 -0.070538 -0.167302 -0.188613 -0.000180 -0.009915 -0.006857 -0.018315 0.00000 2.70866384e-01 -9.83451869e-02 4.09611883e-01 1.49163153e+02 -3.79752166e+00 1.07866639e+02 -8.16842664e+00 -1.12496430e+01 7.80996925e+01 -8.2633 -0.0006 -0.0003 0.0005 8.3337 15.2264 33.9864 56.4983 89.5707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7856 56.2178 89.4798 98.5411 201.3225 213.1856 237.3183 247.0443 347.8042 361.1257 385.6589 404.0855 458.7344 503.2808 572.6284 611.4985 618.5661 705.9914 746.6954 817.6285 833.3212 853.3413 884.4580 912.8984 927.0549 974.3335 989.6310 992.1240 1026.9435 1036.0502 1053.8310 1070.0977 1095.0172 1108.5410 1152.0964 1170.9750 1187.4882 1205.7505 1208.1682 1224.3071 1272.1737 1321.4860 1333.0988 1336.5981 1381.1306 1383.0955 1437.1817 1438.9006 1449.0918 1465.7004 1466.4122 1477.0355 1480.7238 1483.9339 1495.1705 1590.8207 1613.6213 2839.8832 2868.3163 2974.3996 2989.9385 3014.9683 3052.4707 3064.2291 3073.8692 3094.7947 3112.1309 3115.4999 3130.0978 3141.0999 3160.0688 3464.5016 3.1673 3.2805 3.3642 1.9512 1.3714 1.3901 2.6694 1.8954 2.3024 2.8855 2.1539 2.8267 2.5726 2.7538 2.1954 2.6119 5.2777 1.8397 1.8090 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