Gaussian 09 GINC-KIMIK2150 CBGUSER 000005579 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 1 1 AuxInfo=1/0/N:4,5,6,10,11,8,7,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4/rA:26N4NC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s3;s2s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8853.inp" -scrdir="/scratch/" chk=000005579.chk nprocshared=12 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 000005579 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 14 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 14.0030740 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 2 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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 3 4 5 6 9 25 26 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 11 23 24 1.5306 1.5261 1.5261 1.5272 1.4107 1.0114 1.0113 1.3547 1.3546 1.0948 1.0949 1.0933 1.0934 1.0948 1.0947 1.095 1.0961 1.095 1.3949 1.0812 1.3948 1.083 1.3949 1.3948 1.0862 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 3 3 3 4 4 5 9 9 25 1 1 7 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 9 3 3 10 2 2 7 8 8 11 9 9 10 1 1 1 1 1 1 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 4 5 6 5 6 6 25 26 26 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 7 11 11 11 23 23 10 24 24 108.7533 108.768 112.2179 110.8447 108.1543 108.1166 119.9946 120.097 119.9073 116.9242 116.8955 126.1803 108.6924 108.0594 110.007 110.0431 111.0609 108.9273 109.9634 108.0661 108.6831 108.9748 111.0226 110.0808 109.6854 107.6648 109.6678 108.2011 113.2206 108.2314 116.9111 126.2454 116.8434 116.9055 124.5087 118.5857 120.0173 119.9874 119.9952 120.0094 120.0124 119.9782 119.9984 120.7016 119.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 25 25 26 26 1 1 8 8 1 1 7 7 3 3 21 21 3 3 22 22 2 2 7 7 8 8 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 11 7 11 9 21 9 21 10 22 10 22 2 11 2 11 11 23 11 23 10 24 10 24 9 24 9 24 -120.0269 59.993 119.1587 -60.8214 -0.4155 179.6044 56.0401 175.4384 -65.7579 175.568 -65.0338 53.77 -66.072 53.3262 172.13 65.4381 -175.7217 -56.2797 -54.0809 64.7593 -175.7987 -172.4638 -53.6236 65.8185 62.661 -179.8167 -62.2679 -177.3783 -59.856 57.6928 -57.293 60.2293 177.7781 179.8532 -0.2269 0.2256 -179.8545 -179.974 -0.0226 0.004 179.9554 179.9694 0.0685 -0.0086 -179.9095 179.9253 0.0053 -0.0308 -179.9508 0.0039 -179.9745 179.9109 -0.0675 -179.9295 0.0533 -0.0095 179.9732 0.0047 -179.9782 179.9831 0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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= 4493 LenP2D= 15837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.46D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00232 0.00292 0.00722 0.01550 0.01550 0.01925 0.01978 0.02157 0.02158 0.02158 0.02247 0.02414 0.02533 0.02670 0.04932 0.05218 0.05679 0.05744 0.05788 0.05833 0.05877 0.05978 0.06675 0.13413 0.14377 0.15484 0.15746 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16053 0.16279 0.16514 0.17093 0.19543 0.21759 0.22916 0.25024 0.27773 0.29798 0.30022 0.31516 0.33918 0.34122 0.34191 0.34251 0.34258 0.34266 0.34272 0.34528 0.34571 0.35102 0.35215 0.35321 0.35664 0.39463 0.41629 0.43359 0.45091 0.45707 0.45769 0.46105 0.46343 0.49969 0.54688 RFO step: Lambda=-3.99035546D-08. 1 2 0.00024200 0.00000005 0.00000006 0.00000004 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 D61 2.90261 2.90300 2.90298 2.88595 2.61326 1.92232 1.92159 2.65710 2.66716 2.07840 2.08119 2.07445 2.07447 2.08121 2.07841 2.07745 2.07961 2.07746 2.70353 2.06476 2.67458 2.06641 2.69791 2.65077 2.06782 2.06951 1.90874 1.90858 1.97581 1.91466 1.87753 1.87768 2.10618 2.12855 2.04846 2.09954 2.04961 2.13403 1.89301 1.89941 1.91000 1.93053 1.90949 1.92104 1.90988 1.89950 1.89296 1.92114 1.90952 1.93048 1.91267 1.88546 1.91260 1.91117 1.93012 1.91124 2.08402 2.13650 2.06266 2.05621 2.14565 2.08133 2.10310 2.10811 2.07197 2.12042 2.07779 2.08497 2.09972 2.08914 2.09433 -2.09450 1.04732 2.09179 -1.04958 -0.00139 3.14043 1.03875 3.14003 -1.04327 3.13193 -1.04999 1.04990 -1.11370 0.98757 3.08746 1.04361 -3.13959 -1.03835 -1.04967 1.05032 -3.13163 -3.08714 -0.98715 1.11409 1.06150 -3.14056 -1.05939 -3.11084 -1.02971 1.05146 -1.04924 1.03189 3.11306 -3.14158 0.00004 -0.00008 3.14154 -3.14147 0.00021 -0.00012 3.14156 3.14151 -0.00020 0.00015 -3.14156 -3.14155 0.00002 -0.00004 3.14153 -0.00008 3.14151 -3.14157 0.00003 -3.14158 0.00003 0.00004 -3.14154 -0.00001 3.14157 3.14158 -0.00002 0.00008 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00008 0.00004 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00035 -0.00015 -0.00015 -0.00005 -0.00005 0.00001 0.00000 0.00004 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00007 -0.00006 -0.00005 0.00007 0.00006 0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00008 0.00007 0.00003 0.00003 0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00006 0.00003 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00003 0.00004 -0.00001 0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00000 -0.00023 -0.00025 -0.00024 -0.00026 -0.00024 -0.00026 0.00037 0.00038 0.00038 0.00030 0.00032 0.00032 0.00044 0.00045 0.00045 -0.00035 -0.00035 -0.00034 -0.00028 -0.00027 -0.00026 -0.00041 -0.00041 -0.00040 -0.00020 -0.00016 -0.00012 -0.00028 -0.00024 -0.00020 -0.00014 -0.00010 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00006 0.00005 0.00007 0.00003 -0.00001 -0.00001 0.00011 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00010 -0.00005 0.00015 0.00004 0.00000 -0.00005 -0.00008 -0.00003 -0.00001 0.00004 0.00009 -0.00001 -0.00005 -0.00002 -0.00007 0.00001 0.00009 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00008 -0.00004 0.00006 0.00001 -0.00007 -0.00005 0.00000 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00004 0.00015 0.00003 0.00015 0.00004 0.00015 -0.00018 -0.00020 -0.00024 -0.00021 -0.00023 -0.00027 -0.00015 -0.00017 -0.00020 0.00031 0.00028 0.00027 0.00031 0.00028 0.00027 0.00026 0.00023 0.00022 -0.00035 -0.00035 -0.00036 -0.00035 -0.00035 -0.00036 -0.00030 -0.00030 -0.00031 -0.00001 -0.00002 0.00001 -0.00001 0.00007 0.00004 -0.00005 -0.00009 -0.00006 -0.00004 0.00006 0.00008 -0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00038 -0.00009 -0.00009 0.00002 -0.00002 0.00000 -0.00001 0.00015 0.00007 -0.00001 0.00005 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00004 -0.00001 0.00012 0.00003 0.00001 0.00005 0.00002 0.00000 0.00001 0.00002 -0.00006 -0.00010 -0.00009 0.00009 0.00007 0.00010 -0.00011 -0.00004 0.00015 0.00005 -0.00007 0.00002 -0.00005 0.00000 0.00001 0.00002 0.00006 -0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00005 0.00002 -0.00002 0.00004 -0.00003 0.00003 -0.00004 0.00002 -0.00009 0.00009 0.00000 0.00000 0.00003 -0.00003 -0.00008 0.00004 0.00004 0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00003 -0.00019 -0.00010 -0.00021 -0.00011 -0.00020 -0.00011 0.00019 0.00018 0.00014 0.00009 0.00008 0.00004 0.00029 0.00029 0.00025 -0.00004 -0.00007 -0.00007 0.00003 0.00001 0.00001 -0.00016 -0.00018 -0.00018 -0.00055 -0.00051 -0.00048 -0.00063 -0.00059 -0.00056 -0.00044 -0.00039 -0.00036 0.00000 -0.00002 0.00003 0.00001 0.00006 0.00003 -0.00004 -0.00007 -0.00005 -0.00004 0.00005 0.00005 -0.00002 0.00000 0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 2.90299 2.90292 2.90289 2.88597 2.61323 1.92232 1.92158 2.65724 2.66724 2.07839 2.08124 2.07445 2.07446 2.08126 2.07840 2.07745 2.07964 2.07745 2.70365 2.06478 2.67459 2.06646 2.69793 2.65078 2.06782 2.06953 1.90868 1.90848 1.97571 1.91475 1.87761 1.87777 2.10607 2.12851 2.04861 2.09959 2.04954 2.13406 1.89296 1.89941 1.91001 1.93055 1.90955 1.92101 1.90987 1.89951 1.89291 1.92113 1.90958 1.93051 1.91265 1.88551 1.91257 1.91120 1.93009 1.91126 2.08392 2.13660 2.06266 2.05621 2.14568 2.08129 2.10302 2.10815 2.07202 2.12044 2.07773 2.08502 2.09973 2.08916 2.09429 -2.09469 1.04723 2.09158 -1.04969 -0.00159 3.14033 1.03894 3.14021 -1.04313 3.13201 -1.04990 1.04995 -1.11341 0.98786 3.08771 1.04356 -3.13966 -1.03842 -1.04963 1.05033 -3.13162 -3.08729 -0.98733 1.11391 1.06095 -3.14107 -1.05986 -3.11147 -1.03030 1.05090 -1.04968 1.03149 3.11270 -3.14158 0.00002 -0.00005 3.14155 -3.14141 0.00024 -0.00015 3.14149 3.14146 -0.00024 0.00020 -3.14151 -3.14157 0.00002 -0.00003 3.14156 -0.00010 3.14150 -3.14159 0.00001 -3.14153 0.00004 0.00007 -3.14154 -0.00003 3.14158 3.14156 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000013 0.001069 0.000242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.612010e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 3 4 5 6 9 25 26 7 8 12 13 14 15 16 17 18 19 20 9 21 10 22 11 11 23 24 1.536 1.5362 1.5362 1.5272 1.3829 1.0172 1.0169 1.4061 1.4114 1.0998 1.1013 1.0978 1.0978 1.1013 1.0998 1.0993 1.1005 1.0993 1.4306 1.0926 1.4153 1.0935 1.4277 1.4027 1.0942 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 9 9 25 1 1 7 1 1 1 12 12 13 1 1 1 15 15 16 1 1 1 18 18 19 3 3 9 3 3 10 2 2 7 8 8 11 9 9 10 1 1 1 1 1 1 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 4 5 6 5 6 6 25 26 26 7 8 8 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 21 10 22 22 7 11 11 11 23 23 10 24 24 109.3627 109.3534 113.2054 109.7017 107.5748 107.5829 120.6753 121.9567 117.3679 120.2949 117.4342 122.271 108.4617 108.8284 109.4352 110.6113 109.4057 110.0678 109.4283 108.8335 108.4586 110.0734 109.4077 110.6085 109.5879 108.0292 109.5842 109.5021 110.588 109.5059 119.4054 122.4126 118.182 117.8121 122.9367 119.2512 120.4987 120.7859 118.7154 121.4912 119.0489 119.4599 120.3049 119.699 119.9961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 25 25 26 26 1 1 8 8 1 1 7 7 3 3 21 21 3 3 22 22 2 2 7 7 8 8 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 7 11 7 11 9 21 9 21 10 22 10 22 2 11 2 11 11 23 11 23 10 24 10 24 9 24 9 -120.0058 60.0072 119.8505 -60.1365 -0.0796 179.9335 59.5161 179.9102 -59.775 179.4461 -60.1597 60.1551 -63.8104 56.5838 176.8986 59.7942 -179.8852 -59.4933 -60.1415 60.1791 -179.429 -176.8799 -56.5593 63.8326 60.8195 -179.9407 -60.6984 -178.2378 -58.998 60.2443 -60.1172 59.1227 178.365 -179.9994 0.0022 -0.0046 179.997 -179.9929 0.0118 -0.0066 179.9982 179.9952 -0.0114 0.0085 -179.9981 -179.9975 0.001 -0.002 179.9964 -0.0048 179.9955 -179.9985 0.0018 -179.999 0.0015 0.0025 -179.9969 -0.0006 179.9989 179.9991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:4,5,6,10,11,8,7,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4/rA:26N4NC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s3;s2s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890673 0.000000 1.530641 3.642334 0.000000 1.526093 5.825051 2.484710 0.000000 1.526138 5.816434 2.484975 2.513078 0.000000 1.527211 4.928106 2.538323 2.472589 2.472037 0.000000 2.460857 2.429927 1.354671 3.497925 3.491586 2.729337 0.000000 2.460456 4.200433 1.354641 2.956331 2.964064 3.778604 2.415947 0.000000 3.739288 1.410678 2.343375 4.640222 4.635256 4.121616 1.394901 2.789756 0.000000 3.738862 3.705206 2.343177 4.246774 4.251896 4.880034 2.789565 1.394781 2.415873 0.000000 4.236008 2.429530 2.705367 4.942811 4.942544 5.017029 2.415949 2.415935 1.394864 1.394769 0.000000 2.144419 5.490700 2.666340 1.094822 3.451903 2.737953 3.385883 3.211649 4.421085 4.289022 4.797079 0.000000 2.136274 6.712406 3.427887 1.094876 2.768687 2.620494 4.354711 3.980254 5.595116 5.308766 5.992908 1.794168 0.000000 2.160101 6.247268 2.766993 1.093326 2.706825 3.429347 3.990832 2.707084 4.944024 3.980474 4.939816 1.803969 1.780643 0.000000 2.159629 6.235267 2.763961 2.708548 1.093378 3.428994 3.981988 2.711355 4.935250 3.981289 4.934888 3.696730 3.077287 2.441692 0.000000 2.136373 6.706555 3.428271 2.766454 1.094837 2.622279 4.350899 3.985031 5.592070 5.312216 5.992937 3.765728 2.570849 3.070502 1.781181 0.000000 2.144251 5.476427 2.668437 3.451837 1.094701 2.734880 3.375730 3.226716 4.414001 4.300921 4.799372 4.264455 3.766279 3.696753 1.803498 1.794450 0.000000 2.158232 4.637885 2.802462 3.431768 2.677790 1.094975 2.687004 4.073719 3.990488 5.029656 4.996278 3.740540 3.627274 4.276546 3.716053 2.908885 2.482316 0.000000 2.133012 6.016869 3.464868 2.669503 2.672007 1.096100 3.816048 4.579183 5.210455 5.792558 6.053483 3.088834 2.346765 3.633103 3.636510 2.351951 3.089464 1.774874 0.000000 2.158056 4.639011 2.799051 2.681540 3.431426 1.095040 2.687083 4.067355 3.988703 5.023080 4.991559 2.488988 2.910790 3.720080 4.276511 3.630286 3.736407 1.828545 1.775266 0.000000 2.731839 2.601544 2.176284 3.815756 3.804834 2.358949 1.081234 3.415735 2.115868 3.869617 3.373387 3.643929 4.480227 4.534501 4.522829 4.472971 3.624257 2.146910 3.432066 2.153657 0.000000 2.702267 5.283187 2.161091 2.847435 2.860513 4.197184 3.406624 1.083022 3.872537 2.136326 3.387538 3.325629 3.771825 2.230919 2.244098 3.779639 3.347759 4.609065 4.796784 4.602371 4.331805 0.000000 4.612563 4.580761 3.335328 4.950375 4.958039 5.865021 3.875769 2.154261 3.400074 1.086205 2.153886 5.030686 5.998864 4.474935 4.478814 6.004030 5.047129 6.045397 6.720167 6.037889 4.955717 2.456306 0.000000 5.322987 2.670428 3.792354 5.989229 5.988753 6.070834 3.405762 3.396254 2.162322 2.147331 1.087046 5.789554 7.051937 5.933420 5.928119 7.051781 5.791618 6.000862 7.120536 5.996089 4.269589 4.274825 2.469504 0.000000 5.790064 1.011366 4.447098 6.672652 6.665884 5.921336 3.342961 4.786722 2.106977 4.021984 2.634480 6.313226 7.606419 7.003969 6.993214 7.601974 6.302686 5.628986 7.013465 5.628239 3.609322 5.850509 4.725609 2.443445 0.000000 4.992481 1.011268 3.976767 5.975337 5.965232 4.714988 2.636710 4.788301 2.107945 4.518652 3.343230 5.612878 6.752300 6.552521 6.539797 6.745478 5.595123 4.340084 5.761904 4.343100 2.373179 5.860188 5.465338 3.677588 1.750834 0.000000 1.9611049 0.7872369 0.6401144 -10.09420 -10.08246 -10.04000 -10.03544 -10.03364 -10.02504 -1.08840 -0.96917 -0.91792 -0.84438 -0.83464 -0.83125 -0.80670 -0.75628 -0.69679 -0.68742 -0.65153 -0.62043 -0.61924 -0.59970 -0.57450 -0.56714 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2.780510 4.136071 4.127744 5.114104 5.122676 2.475023 2.992385 3.718126 4.286024 3.669332 3.723447 1.807504 1.796534 0.000000 2.795885 2.658332 2.194955 3.888522 3.886642 2.472755 1.092622 3.466023 2.171875 3.915576 3.440587 3.709484 4.608554 4.546537 4.544966 4.606893 3.706056 2.231869 3.552918 2.232045 0.000000 2.749954 5.338543 2.205919 2.899247 2.901390 4.249704 3.469462 1.093495 3.955708 2.170570 3.437814 3.426729 3.789994 2.227140 2.229894 3.791817 3.429572 4.660359 4.845733 4.658973 4.389349 0.000000 4.686807 4.602339 3.413020 5.030890 5.031912 5.958416 3.917437 2.168983 3.443576 1.094241 2.162130 5.173251 6.060758 4.470657 4.471863 6.061726 5.174645 6.131829 6.808685 6.130109 5.009801 2.480969 0.000000 5.437777 2.688493 3.902194 6.108518 6.108202 6.224458 3.453881 3.446617 2.187882 2.168635 1.095139 5.960964 7.182961 5.949125 5.948891 7.182726 5.960141 6.142042 7.272643 6.140523 4.345748 4.332228 2.488401 0.000000 5.905140 1.017248 4.538804 6.794543 6.793100 6.090441 3.368682 4.843781 2.093439 4.049537 2.655949 6.465748 7.769335 7.025540 7.024239 7.768029 6.462968 5.781967 7.188812 5.781081 3.673048 5.917276 4.759011 2.466345 0.000000 5.127200 1.016863 4.067476 6.117001 6.115027 4.914371 2.672885 4.861127 2.105919 4.555739 3.375951 5.763526 6.953940 6.603506 6.601756 6.952121 5.759830 4.520565 5.974110 4.520308 2.453943 5.944846 5.506407 3.703664 1.737768 0.000000 1.9418231 0.7490535 0.6127451 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= 140 140 140 140 140 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 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= 4482 LenP2D= 15729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.00D-04 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.365680671567 -460.413892837885 -0.048212166317 -460.567019733452 -0.153126895568 -460.579323074636 -0.012303341183 -460.584136091372 -0.004813016736 -460.585053966396 -0.000917875024 -460.585065325062 -0.000011358666 -460.585068970508 -0.000003645446 -460.585179338527 -0.000110368019 -460.585179411761 -0.000000073234 -460.585179483013 -0.000000071252 -460.585179577624 -0.000000094612 -460.585179584726 -0.000000007102 -460.585179584858 -0.000000000132 -460.585179584866 -0.000000000008 -460.585179584871 -0.000000000005 -460.585179585 16 4.587754383450e+02 -2.325104823106e+03 7.713077128098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194847. IVT= 79922 IEndB= 79922 NGot= 2818572288 MDV= 2769778982 LenX= 2769778982 LenY= 2769758941 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. -1.76283755e+00 -8.52462275e-01 -2.37130146e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001143530 -0.001413748 0.000037585 -0.019116187 0.018079807 -0.000112740 -0.056636297 -0.022704801 -0.000047589 -0.005489465 -0.002445943 0.002194912 -0.005339546 -0.002159657 -0.002363111 -0.009017147 0.004442323 -0.000086716 0.020709805 -0.026557937 0.000011188 0.005391478 0.042377007 0.000166430 0.041470339 -0.034318761 0.000128450 0.012075831 0.005671188 0.000008263 0.009644406 0.020944192 -0.000024826 0.002173410 0.000595264 -0.002459053 -0.004979697 -0.001019957 -0.001175747 0.002469772 0.002682313 -0.001043107 0.002439111 0.002670586 0.001074671 -0.004993004 -0.001023577 0.001208956 0.002198081 0.000479474 0.002539299 0.003137029 -0.001978236 0.000158229 -0.004055399 0.000198201 -0.000009305 0.003115363 -0.001971572 -0.000159746 -0.004874064 -0.004086351 -0.000027003 -0.005779695 0.003614771 -0.000042215 0.001595729 0.004791400 -0.000001115 0.005334347 0.000015000 -0.000004661 0.004782901 -0.001538108 0.000018203 0.002599372 -0.005342876 0.000010746 0.056636297 0.012151371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -460.596710697043 -460.596730150899 -0.000019453856 -460.596730192543 -0.000000041644 -460.596730193090 -0.000000000547 -460.596730206312 -0.000000013222 -460.596730206431 -0.000000000119 -460.596730206470 -0.000000000039 -460.596730206469 0.000000000000 -460.596730206 8 4.581602684196e+02 -2.305484256306e+03 7.619382831673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194847. IVT= 79922 IEndB= 79922 NGot= 2818572288 MDV= 2769778982 LenX= 2769778982 LenY= 2769758941 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 -14.286871 -14.133017 -10.100489 -10.100325 -10.095881 -10.095877 -10.088833 -10.046997 -10.038923 -10.037314 -10.029078 -1.083087 -0.971681 -0.903090 -0.837035 -0.830000 -0.824128 -0.797466 -0.753147 -0.690957 -0.684741 -0.644964 -0.617074 -0.615980 -0.598061 -0.572400 -0.571492 -0.544816 -0.540983 -0.530802 -0.513003 -0.512790 -0.512659 -0.509185 -0.501867 -0.475759 -0.461974 -0.444973 -0.408971 -0.364718 -0.305500 -0.176885 -0.157343 -0.129369 -0.090534 -0.078179 -0.077402 -0.070043 -0.055770 -0.035258 -0.033527 -0.023221 -0.010156 -0.007809 -0.006359 -0.003547 0.006894 0.026310 0.031554 0.041623 0.042004 0.069924 0.073998 0.077199 0.091398 0.109197 0.118024 0.123736 0.138890 0.141451 0.149117 0.158423 0.162334 0.173746 0.179128 0.183028 0.214861 0.221127 0.222765 0.229745 0.249631 0.253843 0.262675 0.269488 0.283324 0.302533 0.302584 0.315709 0.326784 0.354112 0.377243 0.385163 0.412483 0.414914 0.479607 0.491293 0.514632 0.525793 0.544002 0.551715 0.566045 0.607099 0.677194 0.704627 0.730063 0.768688 0.780882 0.796100 0.801369 0.838749 0.852993 0.896252 0.917977 0.926808 0.927415 0.934913 0.980488 0.984447 0.999826 1.004622 1.032229 1.064708 1.067728 1.096559 1.139321 1.214751 1.282093 1.361112 1.460745 22.167945 22.370654 22.406567 22.410838 22.426859 22.452099 22.515723 22.564162 22.643791 31.328712 31.373466 22.049793 22.046537 15.956365 15.955789 15.955739 15.956061 15.957128 15.953575 15.954538 15.955527 15.954567 1.797417 1.838450 1.597916 1.415339 1.433834 1.601530 1.689446 1.546318 1.496205 1.518748 1.240478 1.326921 1.252362 1.281254 1.350603 1.408214 1.037645 1.142280 1.229726 1.345366 1.417053 1.171663 1.162114 1.249970 1.047956 1.415306 1.419092 1.277728 1.170628 1.502956 1.470797 1.546580 1.759579 1.536414 1.597104 1.715563 1.818235 1.284013 1.505515 1.286393 1.249649 1.069248 1.248589 1.341553 1.182437 1.373657 1.328681 1.255402 1.327729 1.448314 1.584023 1.437052 1.388394 1.409353 1.347992 1.419104 1.515259 1.282752 1.618536 1.431588 1.284349 1.218056 1.351499 1.805071 1.231766 0.979941 1.313581 1.354970 1.900149 2.106120 2.248622 1.521756 2.027542 2.148419 2.080611 1.606060 1.884342 1.511050 2.064301 1.962085 1.570452 2.129837 1.960276 2.170100 3.232098 1.980440 2.558777 1.975324 2.300467 2.734424 2.273828 2.801398 2.892207 2.744289 3.091019 3.054577 2.933851 2.942753 3.012037 2.798185 2.820873 3.001609 2.719669 2.650686 2.803555 2.747376 2.565869 2.632122 2.600349 2.636009 2.609056 2.506984 2.628331 2.655420 2.853755 3.394086 3.203138 4.388982 57.404868 57.387387 57.401111 57.397384 57.405323 57.406607 57.394780 57.397844 57.382598 80.067164 80.071048 4.581602684196D+02 PT934.400S 2017-04-14T02:34:36.000+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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.236143 -0.699530 0.682053 -0.566848 -0.567118 -0.613397 -0.569916 -0.420736 0.508090 -0.238025 -0.439629 0.282715 0.258403 0.274651 0.275149 0.258514 0.282340 0.277526 0.271017 0.278081 0.268848 0.257107 0.259808 0.260428 0.335705 0.320905 1.00000 -10.09588 -10.08883 -10.04700 -10.03892 -10.03731 -10.02908 -1.08309 -0.97168 -0.90309 -0.83703 -0.83000 -0.82413 -0.79747 -0.75315 -0.69096 -0.68474 -0.64496 -0.61707 -0.61598 -0.59806 -0.57240 -0.57149 -0.54482 -0.54098 -0.53080 -0.51300 -0.51279 -0.51266 -0.50919 -0.50187 -0.47576 -0.46197 -0.44497 -0.40897 -0.36472 -0.30550 -0.17689 -0.15734 -0.12937 -0.09053 -0.07818 -0.07740 -0.07004 -0.05577 -0.03526 -0.03353 -0.02322 -0.01016 -0.00781 -0.00636 -0.00355 0.00689 0.02631 0.03155 0.04162 0.04200 0.06992 0.07400 0.07720 0.09140 0.10920 0.11802 0.12374 0.13889 0.14145 0.14912 0.15842 0.16233 0.17375 0.17913 0.18303 0.21486 0.22113 0.22276 0.22974 0.24963 0.25384 0.26267 0.26949 0.28332 0.30253 0.30258 0.31571 0.32678 0.35411 0.37724 0.38516 0.41248 0.41491 0.47961 0.49129 0.51463 0.52579 0.54400 0.55172 0.56605 0.60710 0.67719 0.70463 0.73006 0.76869 0.78088 0.79610 0.80137 0.83875 0.85299 0.89625 0.91798 0.92681 0.92742 0.93491 0.98049 0.98445 0.99983 1.00462 1.03223 1.06471 1.06773 1.09656 1.13932 1.21475 1.28209 1.36111 1.46075 22.16795 22.37065 22.40657 22.41084 22.42686 22.45210 22.51572 22.56416 22.64379 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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 1.15947 0.83078 0.82460 0.83939 0.99759 0.99433 0.99134 0.23276 0.18343 0.18509 1.15902 0.83141 0.81236 0.76217 0.97484 0.97024 1.21344 0.21575 0.21117 0.53915 1.17443 0.81396 0.76052 0.33647 0.73603 0.94991 0.86474 -0.25349 -0.23109 0.23272 1.17432 0.81418 0.74023 0.71493 0.92675 0.94824 0.78898 0.17493 0.17961 0.09523 1.17432 0.81418 0.74023 0.71498 0.92710 0.95001 0.78685 0.17512 0.18081 0.09387 1.17429 0.81420 0.73827 0.72106 0.97129 0.71334 0.98770 0.22676 0.04403 0.20612 1.17423 0.81409 0.73801 0.57972 0.89776 0.92784 0.83393 0.09086 0.22766 0.27753 1.17428 0.81417 0.74452 0.52054 0.92886 0.89911 0.82062 0.19261 0.05051 0.26082 1.17444 0.81402 0.76968 0.32160 0.88816 0.89981 0.76836 -0.13087 -0.19804 0.17413 1.17442 0.81410 0.75861 0.54144 0.90831 0.95698 0.73589 -0.02374 0.12546 0.22191 1.17433 0.81412 0.74825 0.56896 0.94568 0.89216 0.79249 0.16186 0.08129 0.24122 0.50633 0.21388 0.50816 0.23630 0.50891 0.21409 0.50890 0.21403 0.50816 0.23629 0.50633 0.21391 0.50782 0.21675 0.50793 0.22643 0.50781 0.21668 0.51532 0.23323 0.51357 0.24420 0.51218 0.23542 0.51094 0.23591 0.48933 0.17162 0.49169 0.18069 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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.238782 -0.689550 0.615807 -0.557400 -0.557457 -0.597065 -0.561638 -0.406051 0.518704 -0.213378 -0.420358 0.279788 0.255532 0.276998 0.277066 0.255552 0.279759 0.275423 0.265638 0.275505 0.251452 0.242228 0.252403 0.253150 0.339055 0.327618 1.00000 -1.67801128e+00 -9.39073417e-01 -2.16497636e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2651 -2.3869 -0.0055 4.8876 -24.1408 -47.7151 -64.7422 -2.6139 -0.0222 0.0612 21.3919 -2.1824 -19.2095 -2.6139 -0.0222 0.0612 29.2984 -6.5328 -0.0330 16.4423 -19.2393 -0.0999 -15.3543 0.5847 -0.0523 0.1205 -1171.9811 -500.1522 -212.9330 -51.1541 -0.0762 -26.0699 -0.1776 0.1852 -0.8541 -290.4660 -312.3665 -149.3322 0.0783 -0.0283 -0.1552 0 -460.5967302 6.332E-9 1.87E-5 15.9043424,-1.6225263,-14.2818161,-1.9434001,-0.0165098,0.0455029 C01 [X(C9H15N2)] -1.4671102 -0.8297284 -0.0024339 @ -0.000102730 0.000003196 0.000000538 -0.000001621 -0.000027933 0.000000974 0.000013233 0.000028976 0.000001438 0.000026710 0.000008413 -0.000006017 0.000024058 0.000007567 0.000004755 0.000005772 -0.000014542 -0.000001803 0.000012339 -0.000074688 -0.000000781 0.000018872 0.000025206 0.000000426 0.000059432 0.000021314 -0.000000775 0.000005379 -0.000003574 0.000000142 -0.000005716 0.000002782 -0.000000795 0.000001706 -0.000005375 0.000008773 -0.000015477 -0.000002549 0.000003674 -0.000000604 -0.000002807 0.000004698 -0.000002107 -0.000004950 -0.000004519 -0.000015405 -0.000004622 -0.000003939 0.000002424 -0.000004172 -0.000008406 0.000009416 -0.000001191 -0.000005176 -0.000008635 -0.000003752 0.000001029 -0.000000422 0.000001783 0.000004225 0.000005068 -0.000009136 0.000002573 -0.000011673 0.000015937 -0.000000531 -0.000008934 0.000005559 -0.000000147 0.000003563 0.000006793 0.000000243 -0.000004705 0.000021105 -0.000000202 -0.000009942 0.000010659 -0.000000398 136.1097 AuxInfo=1/0/N:4,5,6,10,11,8,7,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4/rA:26N4NC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s3;s2s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000005579 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H15N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1097 1 1 AuxInfo=1/0/N:4,5,6,10,11,8,7,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4/rA:26N4NC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s3;s2s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22873.inp" -scrdir="/scratch/" chk=000005579-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 000005579 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 14 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 14.0030740 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 2 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| 0.000104 0.000027 0.003396 0.001343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.985431e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.7889507540 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 0 136.1097 AuxInfo=1/0/N:4,5,6,10,11,8,7,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4/rA:26N4NC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s3;s2s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995295 0.000000 1.535994 3.715879 0.000000 1.536203 5.935488 2.506756 0.000000 1.536193 5.933919 2.506605 2.512162 0.000000 1.527177 5.090782 2.557366 2.471634 2.471755 0.000000 2.552502 2.442795 1.406074 3.594746 3.593456 2.853344 0.000000 2.519715 4.245447 1.411402 3.020064 3.021048 3.850843 2.467445 0.000000 3.864160 1.382875 2.449310 4.771164 4.770056 4.282752 1.430646 2.862572 0.000000 3.816274 3.720186 2.420591 4.331765 4.332318 4.977299 2.823197 1.415328 2.454988 0.000000 4.342756 2.443687 2.807077 5.053796 5.053475 5.159089 2.459200 2.458645 1.427673 1.402728 0.000000 2.153984 5.624713 2.717436 1.099842 3.459609 2.714636 3.492851 3.322910 4.579014 4.428173 4.956045 0.000000 2.159828 6.869225 3.460036 1.101318 2.735647 2.658981 4.489607 4.032055 5.757546 5.386858 6.116415 1.809795 0.000000 2.165002 6.261180 2.733651 1.097754 2.743438 3.432643 4.011810 2.690549 4.983014 3.976722 4.950159 1.793605 1.802121 0.000000 2.164910 6.259777 2.733521 2.743221 1.097762 3.432676 4.010700 2.691669 4.982028 3.977383 4.949912 3.740667 3.086646 2.516073 0.000000 2.159892 6.867817 3.459975 2.735888 1.101326 2.659013 4.488549 4.032909 5.756612 5.387394 6.116185 3.737346 2.496459 3.087186 1.802196 0.000000 2.153941 5.621717 2.717013 3.459591 1.099849 2.714935 3.490435 3.324174 4.576840 4.428809 4.955224 4.282833 3.737210 3.740776 1.793638 1.809777 0.000000 2.160213 4.784251 2.809752 3.437633 2.697134 1.099340 2.781200 4.137466 4.128773 5.115693 5.124124 3.723775 3.668687 4.286050 3.717545 2.990682 2.474338 0.000000 2.140944 6.186639 3.486885 2.664136 2.665363 1.100481 3.944066 4.650148 5.374683 5.888026 6.194475 3.049934 2.376168 3.657692 3.658494 2.377452 3.051956 1.796488 0.000000 2.160170 4.783522 2.808738 2.698010 3.437725 1.099345 2.780510 4.136071 4.127744 5.114104 5.122675 2.475023 2.992385 3.718127 4.286025 3.669333 3.723447 1.807505 1.796534 0.000000 2.795886 2.658331 2.194956 3.888522 3.886642 2.472755 1.092622 3.466024 2.171875 3.915576 3.440587 3.709484 4.608555 4.546538 4.544966 4.606893 3.706056 2.231869 3.552918 2.232046 0.000000 2.749955 5.338543 2.205918 2.899247 2.901390 4.249704 3.469463 1.093495 3.955708 2.170570 3.437814 3.426729 3.789994 2.227140 2.229894 3.791816 3.429572 4.660360 4.845733 4.658973 4.389349 0.000000 4.686808 4.602340 3.413020 5.030890 5.031912 5.958416 3.917438 2.168983 3.443577 1.094241 2.162130 5.173251 6.060758 4.470657 4.471863 6.061726 5.174645 6.131830 6.808685 6.130109 5.009801 2.480969 0.000000 5.437777 2.688493 3.902194 6.108518 6.108202 6.224458 3.453881 3.446618 2.187882 2.168635 1.095139 5.960964 7.182961 5.949125 5.948891 7.182726 5.960141 6.142041 7.272643 6.140523 4.345748 4.332228 2.488401 0.000000 5.905141 1.017248 4.538805 6.794544 6.793100 6.090441 3.368682 4.843782 2.093439 4.049537 2.655950 6.465749 7.769336 7.025540 7.024239 7.768029 6.462968 5.781967 7.188812 5.781081 3.673048 5.917277 4.759012 2.466345 0.000000 5.127200 1.016864 4.067476 6.117002 6.115028 4.914371 2.672885 4.861128 2.105919 4.555740 3.375951 5.763526 6.953940 6.603507 6.601756 6.952121 5.759830 4.520565 5.974111 4.520308 2.453943 5.944846 5.506408 3.703664 1.737769 0.000000 C9H15N2(1+) 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 0 136.1097 AuxInfo=1/0/N:4,5,6,10,11,8,7,9,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.4/rA:26N4NC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s1;s1;s3;s3;s2s7;s8;s9s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9418227 0.7490535 0.6127450 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= 4482 LenP2D= 15729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.00D-04 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= 140 140 140 140 140 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -460.381364590421 -460.414412452068 -0.033047861647 -460.573716808091 -0.159304356023 -460.588038654440 -0.014321846349 -460.595295866867 -0.007257212427 -460.596638784381 -0.001342917515 -460.596655637951 -0.000016853570 -460.596659213708 -0.000003575757 -460.596729996640 -0.000070782932 -460.596730052077 -0.000000055437 -460.596730154609 -0.000000102532 -460.596730222603 -0.000000067994 -460.596730235338 -0.000000012735 -460.596730235615 -0.000000000277 -460.596730235620 -0.000000000005 -460.596730235626 -0.000000000006 -460.596730236 16 4.581602730290e+02 -2.305484194684e+03 7.619382406656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50195083. IVT= 80158 IEndB= 80158 NGot= 2818572288 MDV= 2769778746 LenX= 2769778746 LenY= 2769758705 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50122535. 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= 2.45D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.01D-15 1.23D-09 XBig12= 4.59D+01 1.22D+00. 78 vectors produced by pass 2 Test12= 5.01D-15 1.23D-09 XBig12= 1.72D-01 5.07D-02. 78 vectors produced by pass 3 Test12= 5.01D-15 1.23D-09 XBig12= 3.08D-05 7.10D-04. 37 vectors produced by pass 4 Test12= 5.01D-15 1.23D-09 XBig12= 2.27D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 5.01D-15 1.23D-09 XBig12= 1.09D-13 4.96D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.487 -6.842 115.838 0.001 -0.001 65.292 244.988 -28.152 240.630 0.002 -0.001 98.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.500S 2017-04-14T02:35:52.000+02:00 -14.28687 -14.13302 -10.10049 -10.10032 -10.09588 -10.09588 -10.08884 -10.04700 -10.03892 -10.03732 -10.02908 -1.08308 -0.97168 -0.90309 -0.83703 -0.83000 -0.82413 -0.79747 -0.75315 -0.69096 -0.68474 -0.64496 -0.61707 -0.61598 -0.59806 -0.57240 -0.57149 -0.54482 -0.54098 -0.53080 -0.51300 -0.51279 -0.51266 -0.50918 -0.50187 -0.47576 -0.46198 -0.44497 -0.40897 -0.36472 -0.30550 -0.17689 -0.15734 -0.12937 -0.09053 -0.07818 -0.07740 -0.07004 -0.05577 -0.03526 -0.03353 -0.02322 -0.01016 -0.00781 -0.00636 -0.00355 0.00689 0.02631 0.03155 0.04162 0.04200 0.06992 0.07400 0.07720 0.09140 0.10920 0.11802 0.12374 0.13889 0.14145 0.14912 0.15842 0.16233 0.17375 0.17913 0.18302 0.21486 0.22112 0.22276 0.22974 0.24963 0.25384 0.26268 0.26948 0.28332 0.30253 0.30258 0.31571 0.32678 0.35411 0.37724 0.38516 0.41249 0.41491 0.47961 0.49129 0.51463 0.52580 0.54401 0.55172 0.56605 0.60710 0.67719 0.70463 0.73007 0.76869 0.78088 0.79610 0.80137 0.83875 0.85299 0.89625 0.91798 0.92681 0.92741 0.93491 0.98049 0.98445 0.99983 1.00462 1.03223 1.06471 1.06773 1.09656 1.13932 1.21475 1.28209 1.36111 1.46075 22.16794 22.37066 22.40657 22.41084 22.42686 22.45210 22.51572 22.56416 22.64379 31.32872 31.37347 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 N C C C C C C C C C H H H H H H H H H H H H H H H -0.238722 -0.689552 0.615792 -0.557409 -0.557466 -0.597060 -0.561618 -0.406075 0.518710 -0.213382 -0.420386 0.279789 0.255529 0.276995 0.277063 0.255551 0.279759 0.275419 0.265636 0.275500 0.251456 0.242233 0.252406 0.253156 0.339056 0.327619 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.238722 -0.022877 0.615792 0.254904 0.254907 0.219494 -0.310161 -0.163841 0.518710 0.039024 -0.167230 1.00000 -1.45269338e+00 -8.54621456e-01 1.29194900e-04 1.39486705e+02 -6.84188426e+00 1.15838384e+02 1.15861451e-03 -9.93939011e-04 6.52919060e+01 -10.1024 -0.0007 -0.0007 -0.0004 9.7091 13.8651 45.4417 130.7151 173.7786 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 44.6369 130.6896 173.7230 212.6834 214.0325 250.0912 290.7480 323.3626 329.5100 357.5149 403.9965 405.9635 410.8301 462.7335 477.3400 514.6536 524.7560 542.4086 625.8262 684.2539 688.9610 774.3052 798.9799 850.2423 879.0543 905.1620 918.9581 936.4720 979.3047 983.7550 1037.6988 1042.0211 1086.8591 1102.3805 1110.4318 1129.0400 1197.8558 1215.3737 1221.9977 1248.5947 1317.0063 1341.9369 1404.4329 1415.4784 1420.6837 1448.0946 1453.4128 1463.6580 1466.0628 1474.2855 1478.9210 1482.4059 1499.9082 1509.9333 1578.3213 1641.7661 1660.8918 3028.4545 3029.1219 3033.6938 3142.0752 3142.7216 3147.6367 3149.6901 3156.1610 3158.0689 3163.7060 3167.7028 3171.6001 3178.8174 3556.8321 3691.1827 3.1917 2.5851 1.0953 2.7184 3.4613 1.1187 2.9174 1.0758 2.9486 3.0980 2.6973 1.6544 1.3437 2.4356 3.0745 1.2684 5.2083 3.2275 4.3811 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