Gaussian 09 GINC-KIMIK2033 CBGUSER 000070904 EM64L-G09RevD.01 8-Jun-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 122.10300000000001 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3)(5,6,7)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30185.inp" -scrdir="/scratch/" chk=000070904.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070904 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 17 3 4 5 7 11 12 8 13 14 9 15 16 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4739 1.4506 1.0188 1.5514 1.5557 1.5566 1.5244 1.0977 1.0974 1.5259 1.0982 1.0962 1.5252 1.0983 1.096 1.5194 1.0925 1.0923 1.0954 1.0931 1.0931 1.0936 1.0935 1.0953 1.0934 1.0934 1.0954 1.0954 1.0955 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 1 3 3 4 2 2 2 7 7 11 2 2 2 8 8 13 2 2 2 9 9 15 1 1 1 10 10 18 3 3 3 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 17 17 3 4 5 4 5 5 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 110.2987 110.5281 110.2667 106.94 107.7229 109.1357 112.5781 112.6772 107.6433 115.1773 109.968 110.106 107.9428 108.0696 105.0659 115.8313 108.345 112.6607 106.9695 109.2665 102.7943 116.2268 108.1952 112.4964 106.9165 109.0547 102.9581 111.1846 113.4541 113.3266 105.0604 104.643 108.4888 109.5115 111.9289 111.9566 107.2143 107.155 108.8528 112.1909 111.6174 109.6202 108.5501 107.4458 107.208 112.0891 111.7703 109.5729 108.7047 107.2803 107.2076 111.1488 111.2104 110.4066 108.2022 107.8878 107.8532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 6 17 17 17 2 2 2 17 17 17 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 18 18 18 19 19 19 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 2 2 2 2 2 2 2 2 2 3 3 3 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 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 4 5 3 4 5 10 18 19 10 18 19 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -179.5692 -58.3245 58.271 58.2312 179.4759 -63.9286 -179.3826 -61.2239 63.0769 -57.0291 61.1295 -174.5696 178.115 55.908 -59.4016 59.9972 -62.2097 -177.5193 -61.9739 175.8191 60.5095 -57.6514 -177.7934 69.1733 60.0047 -60.1373 -173.1706 -175.2174 64.6407 -48.3926 58.6338 178.8572 -68.0883 -60.0016 60.2218 173.2762 175.28 -64.4967 48.5578 179.4841 60.7256 -61.814 -57.2273 -175.9859 61.4745 55.9165 -62.842 174.6184 60.8443 -61.2437 -179.8707 -178.2708 59.6412 -58.9858 -67.6654 170.2466 51.6196 -63.1018 59.2254 177.9164 175.9899 -61.683 57.0081 65.318 -172.3548 -53.6638 -59.8583 60.7653 -179.5482 177.0262 -62.3502 57.3363 62.8384 -176.5381 -56.8515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 5253 NPrTT= 25473 LenC2= 5124 LenP2D= 17788. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.55D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00240 0.00408 0.00430 0.00506 0.00522 0.00566 0.00681 0.00809 0.01718 0.03186 0.03406 0.03586 0.04539 0.04698 0.04722 0.04745 0.04924 0.05370 0.05435 0.05526 0.05573 0.05597 0.05620 0.05637 0.05671 0.05699 0.05836 0.06686 0.08743 0.08779 0.08857 0.09117 0.12552 0.12577 0.12644 0.12690 0.12720 0.14843 0.15451 0.15804 0.15903 0.15995 0.16000 0.16000 0.16000 0.16001 0.16012 0.16023 0.16059 0.16086 0.16350 0.21917 0.22048 0.22937 0.23502 0.25607 0.27119 0.27164 0.29618 0.29868 0.30057 0.30153 0.32105 0.33649 0.33861 0.33990 0.34030 0.34095 0.34153 0.34175 0.34193 0.34197 0.34207 0.34231 0.34276 0.34341 0.34413 0.34440 0.34475 0.34510 0.34570 0.34618 0.35532 0.36688 0.39172 0.44744 RFO step: Lambda=-1.08873504D-07. 1 2 0.00117255 0.00000083 0.00000102 0.00000077 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.82962 2.79171 1.94643 2.94957 2.95299 2.96948 2.91480 2.08990 2.09812 2.91399 2.09354 2.09543 2.91614 2.09392 2.09600 2.91085 2.11361 2.09128 2.08955 2.08874 2.08848 2.08691 2.08928 2.08998 2.09174 2.08899 2.08918 2.08680 2.09314 2.08848 2.08803 1.93606 1.93730 1.83069 1.90461 1.96675 1.94204 1.94411 1.87637 2.02856 1.87377 1.89125 1.91508 1.89917 1.84752 2.01036 1.89143 1.88678 1.92119 1.90577 1.84044 2.01284 1.90099 1.88559 1.91136 1.90201 1.84342 1.92045 1.98255 1.89773 1.89966 1.90268 1.85858 1.92475 1.95578 1.94895 1.87431 1.87365 1.88283 1.92071 1.95126 1.93535 1.88071 1.89819 1.87572 1.94352 1.95392 1.93211 1.88114 1.87452 1.87519 1.92651 1.93840 1.93608 1.88419 1.89789 1.87910 3.06176 -1.13908 0.94390 0.77152 2.85386 -1.34634 -3.14078 -1.00622 1.05968 -0.85108 1.28348 -2.93380 3.10794 0.95690 -1.03125 1.05087 -1.10017 -3.08832 -1.04259 3.08956 1.10141 -1.01406 3.10893 1.12236 0.99778 -1.16242 3.13420 3.13092 0.97073 -1.01584 0.99814 -3.12847 -1.13418 -1.05389 1.10269 3.09698 3.09744 -1.02917 0.96512 -3.12351 1.07275 -1.04186 -0.99411 -3.08104 1.08754 1.01983 -1.06709 3.10148 0.87943 -1.20990 2.98037 3.02384 0.93451 -1.15840 -1.24678 2.94707 0.85416 -0.97471 1.13258 -3.05879 -3.12580 -1.01852 1.07330 1.14879 -3.02711 -0.93530 -1.01420 1.07499 -3.11907 3.08612 -1.10787 0.98126 1.06549 -3.12849 -1.03937 0.00000 -0.00007 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00005 0.00000 -0.00002 -0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00004 -0.00008 0.00000 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00016 0.00013 0.00005 0.00006 -0.00007 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00033 -0.00024 -0.00008 -0.00006 0.00002 -0.00003 0.00000 0.00010 -0.00003 0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00005 0.00009 -0.00002 0.00000 -0.00007 -0.00003 0.00003 0.00009 0.00009 -0.00013 0.00000 -0.00011 0.00006 0.00001 0.00002 -0.00008 0.00003 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00012 -0.00002 -0.00005 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0.00112 0.00107 0.00117 0.00090 0.00084 0.00129 0.00101 0.00096 0.00031 0.00034 0.00023 0.00046 0.00049 0.00039 0.00027 0.00029 0.00019 -0.00046 -0.00045 -0.00027 -0.00030 -0.00029 -0.00011 -0.00035 -0.00034 -0.00016 -0.00043 -0.00050 -0.00036 -0.00008 -0.00016 -0.00002 -0.00019 -0.00026 -0.00012 0.00164 0.00179 0.00182 0.00168 0.00183 0.00186 0.00164 0.00179 0.00183 -0.00113 -0.00109 -0.00101 -0.00124 -0.00120 -0.00112 -0.00144 -0.00140 -0.00131 0.00019 0.00011 0.00011 -0.00008 -0.00017 -0.00016 0.00017 0.00009 0.00010 2.82971 2.79152 1.94639 2.94948 2.95285 2.96949 2.91477 2.08990 2.09813 2.91389 2.09341 2.09544 2.91611 2.09382 2.09603 2.91084 2.11375 2.09133 2.08951 2.08872 2.08846 2.08686 2.08927 2.08992 2.09171 2.08899 2.08916 2.08676 2.09309 2.08840 2.08775 1.93587 1.93757 1.83067 1.90473 1.96677 1.94222 1.94390 1.87629 2.02845 1.87402 1.89124 1.91520 1.89899 1.84746 2.01059 1.89141 1.88675 1.92106 1.90561 1.84055 2.01284 1.90111 1.88536 1.91130 1.90199 1.84362 1.92050 1.98275 1.89769 1.89966 1.90269 1.85836 1.92472 1.95569 1.94897 1.87443 1.87370 1.88276 1.92099 1.95121 1.93518 1.88047 1.89828 1.87581 1.94345 1.95404 1.93199 1.88115 1.87452 1.87526 1.92634 1.93826 1.93606 1.88427 1.89804 1.87920 3.06258 -1.13799 0.94498 0.77241 2.85502 -1.34519 -3.14013 -1.00541 1.06032 -0.85070 1.28402 -2.93344 3.10934 0.95802 -1.03018 1.05204 -1.09927 -3.08748 -1.04130 3.09057 1.10236 -1.01375 3.10927 1.12260 0.99824 -1.16193 3.13459 3.13119 0.97102 -1.01565 0.99767 -3.12892 -1.13445 -1.05419 1.10240 3.09687 3.09709 -1.02951 0.96496 -3.12393 1.07225 -1.04222 -0.99419 -3.08119 1.08752 1.01965 -1.06735 3.10136 0.88107 -1.20811 2.98220 3.02552 0.93634 -1.15654 -1.24514 2.94886 0.85599 -0.97583 1.13149 -3.05980 -3.12704 -1.01972 1.07218 1.14735 -3.02851 -0.93661 -1.01401 1.07510 -3.11896 3.08604 -1.10803 0.98110 1.06567 -3.12840 -1.03927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000017 0.003736 0.001173 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.158232e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 6 17 3 4 5 7 11 12 8 13 14 9 15 16 10 18 19 20 21 22 23 24 25 26 27 28 29 30 31 1.4974 1.4773 1.03 1.5608 1.5627 1.5714 1.5424 1.1059 1.1103 1.542 1.1079 1.1089 1.5432 1.1081 1.1092 1.5404 1.1185 1.1067 1.1057 1.1053 1.1052 1.1043 1.1056 1.106 1.1069 1.1054 1.1055 1.1043 1.1076 1.1052 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 1 3 3 4 2 2 2 7 7 11 2 2 2 8 8 13 2 2 2 9 9 15 1 1 1 10 10 18 3 3 3 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 17 17 3 4 5 4 5 5 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 119.6355 110.9283 110.9992 104.891 109.1262 112.6864 111.2705 111.3893 107.5079 116.228 107.3594 108.3606 109.726 108.8147 105.855 115.1851 108.3711 108.1045 110.0761 109.1928 105.4496 115.3271 108.9186 108.0364 109.5128 108.9771 105.6202 110.0339 113.5919 108.7318 108.8426 109.0156 106.4886 110.28 112.0581 111.6667 107.3899 107.352 107.8783 110.0488 111.7991 110.8876 107.7567 108.7581 107.4707 111.3553 111.9515 110.7019 107.7815 107.402 107.4405 110.3806 111.0624 110.9294 107.9559 108.7408 107.6647 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 6 6 6 17 17 17 2 2 2 17 17 17 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 1 1 1 18 18 18 19 19 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 2 2 2 2 2 2 2 2 2 3 3 3 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 2 2 2 2 2 2 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 4 5 3 4 5 10 18 19 10 18 19 7 11 12 7 11 12 7 11 12 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 175.4262 -65.2644 54.0817 44.2048 163.5142 -77.1397 -179.9535 -57.6523 60.7152 -48.7631 73.5381 -168.0944 178.0718 54.8263 -59.0864 60.2103 -63.0351 -176.9479 -59.7359 177.0187 63.1059 -58.1014 178.1284 64.3067 57.1684 -66.6018 179.5765 179.3887 55.6185 -58.2032 57.189 -179.2483 -64.9838 -60.3834 63.1793 177.4438 177.4701 -58.9672 55.2973 -178.9637 61.4643 -59.694 -56.9584 -176.5305 62.3113 58.4322 -61.1399 177.7019 50.3876 -69.3223 170.7629 173.2534 53.5434 -66.3714 -71.4353 168.8547 48.94 -55.8465 64.892 -175.256 -179.0952 -58.3567 61.4953 65.8208 -173.4407 -53.5887 -58.1096 61.5925 -178.7096 176.8218 -63.476 56.2219 61.0484 -179.2495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3)(5,6,7)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.473927 0.000000 2.431388 1.551353 0.000000 2.447155 1.555669 2.584571 0.000000 2.469717 1.556563 2.586807 2.512142 0.000000 1.450571 2.400010 3.740599 2.817006 2.845402 0.000000 3.833113 2.596651 1.524391 3.131895 3.153385 4.988465 0.000000 2.986402 2.610936 3.146718 1.525872 3.923692 3.439043 3.764414 0.000000 3.031854 2.616777 3.156599 3.926071 1.525215 3.491789 3.804277 5.205691 0.000000 2.450624 3.760263 4.880071 4.213758 4.236926 1.519373 6.269051 4.494615 4.545201 0.000000 2.640254 2.185138 1.097732 2.848508 3.530633 4.002656 2.135371 2.834839 4.135691 4.954392 0.000000 2.670419 2.186631 1.097371 3.530299 2.839334 4.029026 2.136754 4.135198 2.833718 4.986281 1.742261 0.000000 3.391927 2.168329 2.808257 1.098227 2.755728 3.825205 2.773131 2.124281 4.212401 5.271520 3.195611 3.815232 0.000000 2.805935 2.221643 3.546285 1.096173 2.689281 2.585396 4.101786 2.152600 4.138540 3.975162 3.878455 4.381874 1.714901 0.000000 3.407327 2.167192 2.809301 2.752475 1.098275 3.845199 2.796593 4.208624 2.123047 5.289419 3.821678 3.178413 2.539238 3.004371 0.000000 2.821202 2.220300 3.546707 2.688116 1.096035 2.610861 4.117871 4.135979 2.149206 3.994489 4.380194 3.871036 3.007878 2.399412 1.716786 0.000000 1.018837 2.064867 2.614351 3.353478 2.705919 2.041089 4.067852 3.928787 2.712826 2.642203 2.904048 2.412291 4.191548 3.737732 3.687314 3.193589 0.000000 2.135209 2.706622 4.124547 3.245930 2.503420 1.092471 5.227673 4.206870 2.978716 2.089158 4.627735 4.305383 4.081400 2.841148 3.511811 1.994206 2.450089 0.000000 2.133549 2.719300 4.126602 2.485293 3.288660 1.092285 5.220269 2.924702 4.264667 2.083424 4.284185 4.653140 3.498980 1.985820 4.113575 2.890678 2.971172 1.772967 0.000000 4.585028 3.527033 2.153863 4.121493 4.131809 5.861164 1.095409 4.518899 4.542022 7.033604 2.440337 2.433691 3.786555 5.138072 3.797318 5.146247 4.682991 6.155887 6.149781 0.000000 4.214276 2.885909 2.182446 3.526022 2.858949 5.222719 1.093053 4.481734 3.357045 6.570616 3.063963 2.513409 3.047941 4.315803 2.231190 3.816531 4.360431 5.233804 5.516318 1.761642 0.000000 4.199923 2.894536 2.182800 2.843839 3.572076 5.210920 1.093070 3.302006 4.538262 6.552040 2.503174 3.064430 2.226827 3.810074 3.110458 4.357392 4.658315 5.518176 5.213762 1.760984 1.778124 0.000000 2.708742 2.907228 3.546278 2.187436 4.277509 3.016226 4.487405 1.093636 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3.109999 2.568850 2.419686 2.581326 3.999970 5.157000 4.198647 5.204743 5.319207 5.805060 6.329387 0.000000 3.541421 2.956741 2.884289 4.361261 2.208781 4.378508 3.320133 5.513991 1.105446 5.378122 3.892362 2.294900 4.478889 4.805611 2.535954 3.107567 3.196831 4.067872 5.121251 3.872668 2.813004 4.227422 5.677687 5.602007 6.465532 1.787344 0.000000 4.091412 3.578649 4.168074 4.718142 2.193110 4.363584 4.583869 6.116238 1.105546 5.459593 5.188819 3.847630 4.805052 4.771238 2.537354 2.479388 3.987372 3.643190 5.005860 5.350556 3.922839 5.250189 6.305620 6.471248 6.905321 1.783096 1.782364 0.000000 2.718404 4.151157 4.938614 4.574950 5.092387 2.185614 6.427800 4.453614 5.445940 1.104287 4.647756 5.020662 5.675515 4.438981 6.092695 4.980225 2.896502 3.099470 2.518178 7.041822 6.956681 6.692288 3.489271 5.118207 5.072243 4.721213 5.972328 6.286324 0.000000 2.757789 4.184662 4.941144 5.095228 4.684944 2.196795 6.443415 5.430669 4.542320 1.107643 4.960126 4.679469 6.098264 4.973187 5.781622 4.613479 2.463521 2.549530 3.100199 7.046438 6.748990 6.951374 4.657401 6.030219 6.209595 3.587971 5.082762 5.265376 1.788989 0.000000 3.437467 4.740842 5.858663 5.179275 5.181944 2.193251 7.284628 5.466141 5.405825 1.105178 5.861317 5.878207 6.211691 4.709765 6.233545 4.748949 3.653741 2.498878 2.517131 8.043451 7.583774 7.570878 4.688376 6.307671 5.969971 4.590440 6.175382 5.986250 1.795853 1.786397 0.000000 1.4228971 0.9478889 0.7044018 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= 140 140 141 141 141 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 5253 NPrTT= 25473 LenC2= 5120 LenP2D= 17686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.08D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 141 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.354189618288 -409.458453921672 -0.104264303385 -409.695769570317 -0.237315648644 -409.696998320755 -0.001228750438 -409.700015941347 -0.003017620592 -409.700038461455 -0.000022520108 -409.700043866986 -0.000005405531 -409.699992632519 0.000051234467 -409.699993102917 -0.000000470398 -409.699993095219 0.000000007699 -409.699993129086 -0.000000033867 -409.699993129308 -0.000000000222 -409.699993129365 -0.000000000058 -409.699993129374 -0.000000000009 -409.699993129 14 4.080122212502e+02 -2.174566472640e+03 7.447223290435e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089621. IVT= 80808 IEndB= 80808 NGot= 939524096 MDV= 887896508 LenX= 887896508 LenY= 887875903 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.02418161e-02 -3.88166476e-01 2.67387946e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 1 1 1 1 -0.001166823 0.014454554 0.002771397 -0.000435736 0.000959788 0.005096283 0.000357177 0.002764358 0.004750921 0.016293727 0.002829591 0.000420698 0.021896057 -0.002792740 0.006422238 -0.032629830 -0.000121373 -0.010018456 0.004353159 -0.001239720 -0.002506166 -0.002594825 0.002887783 0.001150363 -0.000405410 -0.001570618 0.001336556 -0.006782024 0.001265787 -0.006457402 -0.005963527 0.004783980 -0.001408661 -0.003837612 -0.006952281 -0.003360510 0.007836798 -0.003078857 0.002056390 -0.006361597 -0.004953073 0.001329798 0.007750167 0.001427361 0.003335818 -0.006744563 0.004542798 0.001518659 -0.000943819 -0.006266298 -0.009190415 0.002617227 -0.008582539 0.012797722 0.008444724 0.004647693 0.003517707 0.005716877 0.000056841 -0.004474618 0.002351943 -0.005270632 0.005645622 0.001369437 0.005373862 0.005122716 -0.004769395 -0.001248352 -0.005186341 0.004027553 0.001244725 -0.006077129 0.000635030 0.006235644 0.004817697 -0.007255629 -0.001886102 -0.004988797 0.004413164 -0.001458791 -0.006104236 -0.000185239 -0.005731365 0.003531207 -0.000034157 0.004349147 -0.004500257 -0.002014076 -0.005786051 -0.005385905 -0.005938775 -0.000885121 0.004037102 0.032629830 0.006524335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -409.715412588664 -409.715429915279 -0.000017326615 -409.715429846868 0.000000068411 -409.715429983390 -0.000000136522 -409.715429985507 -0.000000002117 -409.715429986017 -0.000000000510 -409.715429986023 -0.000000000006 -409.715429986019 0.000000000004 -409.715429986 8 4.073602711320e+02 -2.154180635195e+03 7.349731726445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089621. IVT= 80808 IEndB= 80808 NGot= 939524096 MDV= 887896508 LenX= 887896508 LenY= 887875903 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.964834 -9.923650 -9.910093 -9.882624 -9.881552 -9.879769 -9.879724 -9.879210 -9.878329 -9.866648 -0.813045 -0.717298 -0.668655 -0.662786 -0.652534 -0.591811 -0.564332 -0.529038 -0.526107 -0.472626 -0.425207 -0.414525 -0.405490 -0.389413 -0.372250 -0.357986 -0.352337 -0.348479 -0.344509 -0.335138 -0.321834 -0.309303 -0.302956 -0.300345 -0.297477 -0.291711 -0.279256 -0.278316 -0.260933 -0.255375 -0.156155 0.066240 0.077869 0.095931 0.101435 0.104302 0.114619 0.123710 0.127416 0.135644 0.149091 0.151809 0.153942 0.158444 0.158689 0.166918 0.174404 0.177355 0.179651 0.182983 0.185962 0.192528 0.195542 0.204603 0.210965 0.221685 0.234994 0.239336 0.244156 0.251301 0.266221 0.273552 0.275192 0.287867 0.294228 0.304780 0.315234 0.330347 0.340619 0.341770 0.360553 0.381153 0.390278 0.392741 0.409045 0.422442 0.424426 0.435989 0.466907 0.470961 0.512547 0.526073 0.536441 0.546427 0.575913 0.605602 0.615318 0.650441 0.689967 0.755616 0.832523 0.857123 0.896467 0.927444 0.932887 0.944826 0.963985 0.970590 1.011441 1.017478 1.048450 1.063566 1.073961 1.083476 1.092239 1.107366 1.121242 1.122772 1.141691 1.146213 1.171240 1.175178 1.186284 1.207518 1.217461 1.242951 1.253818 1.315267 1.373123 1.390123 1.448295 1.558805 22.482149 22.550521 22.596448 22.618442 22.638595 22.663599 22.679796 22.684029 22.697240 31.560776 22.048370 15.961817 15.959663 15.957382 15.957656 15.957120 15.957525 15.957392 15.957438 15.957300 1.664091 1.403957 1.344967 1.373036 1.456395 1.424157 1.258516 1.392143 1.392045 1.345322 1.022472 0.965719 0.884788 1.125919 0.954220 1.120683 1.035361 1.048210 1.135969 1.124491 1.063575 1.164894 1.097657 1.115697 1.189778 1.145744 1.136506 1.334119 1.309289 1.299945 1.678808 1.065365 1.066389 1.009424 1.093439 1.107197 1.163414 1.124986 1.139566 1.262703 1.028911 0.876017 1.078943 1.152743 1.115752 1.084636 0.984283 1.044165 1.028855 1.024253 0.975595 1.051207 1.041742 1.104068 1.333523 1.369313 1.386955 1.336698 1.338732 1.218701 1.363125 1.446039 1.326649 1.380410 1.366954 1.540015 1.459168 1.633409 1.437944 1.487890 1.962958 1.553207 2.222298 2.400854 1.707219 2.384875 2.620233 2.299476 2.386622 2.023825 2.496855 1.956596 2.131120 1.898550 2.022839 1.677305 1.992229 1.801694 2.051091 2.368695 2.594466 2.615294 2.849459 3.029368 2.964199 3.105651 3.008489 3.047091 2.948976 3.044529 2.649645 2.638556 2.614145 2.562592 2.602056 2.622739 2.631862 2.676450 2.672694 2.675293 2.668928 2.597348 2.667520 2.683649 2.679937 2.619814 3.067945 2.629456 2.737221 2.829226 2.855584 3.834688 57.418303 57.407567 57.405069 57.409836 57.384232 57.390211 57.385476 57.376874 57.387598 80.071404 4.073602711320D+02 PT1189.100S Thu Jun 8 23:56:00 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H H H -0.317263 0.483719 -0.509728 -0.472323 -0.474838 -0.370616 -0.730329 -0.727544 -0.742073 -0.716464 0.234542 0.197217 0.212550 0.214740 0.212424 0.218638 0.234718 0.194988 0.223189 0.216964 0.220622 0.225879 0.246215 0.219739 0.204296 0.211380 0.228637 0.223639 0.229494 0.199529 0.208059 0.00000 -9.87977 -9.87972 -9.87921 -9.87833 -9.86665 -0.81305 -0.71730 -0.66866 -0.66279 -0.65253 -0.59181 -0.56433 -0.52904 -0.52611 -0.47263 -0.42521 -0.41453 -0.40549 -0.38941 -0.37225 -0.35799 -0.35234 -0.34848 -0.34451 -0.33514 -0.32183 -0.30930 -0.30296 -0.30035 -0.29748 -0.29171 -0.27926 -0.27832 -0.26093 -0.25537 -0.15615 0.06624 0.07787 0.09593 0.10143 0.10430 0.11462 0.12371 0.12742 0.13564 0.14909 0.15181 0.15394 0.15844 0.15869 0.16692 0.17440 0.17736 0.17965 0.18298 0.18596 0.19253 0.19554 0.20460 0.21097 0.22169 0.23499 0.23934 0.24416 0.25130 0.26622 0.27355 0.27519 0.28787 0.29423 0.30478 0.31523 0.33035 0.34062 0.34177 0.36055 0.38115 0.39028 0.39274 0.40904 0.42244 0.42443 0.43599 0.46691 0.47096 0.51255 0.52607 0.53644 0.54643 0.57591 0.60560 0.61532 0.65044 0.68997 0.75562 0.83252 0.85712 0.89647 0.92744 0.93289 0.94483 0.96398 0.97059 1.01144 1.01748 1.04845 1.06357 1.07396 1.08348 1.09224 1.10737 1.12124 1.12277 1.14169 1.14621 1.17124 1.17518 1.18628 1.20752 1.21746 1.24295 1.25382 1.31527 1.37312 1.39012 1.44830 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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 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15935 0.83097 0.82380 0.82333 0.89592 1.18147 0.96732 0.08076 0.41504 0.19061 1.17448 0.81400 0.73321 0.48494 0.79076 0.87163 0.85377 -0.08081 -0.01145 -0.08065 1.17429 0.81417 0.72087 0.66751 0.85384 0.92602 0.87734 0.09082 0.18775 0.17382 1.17430 0.81417 0.72313 0.63814 0.91640 0.85394 0.88307 0.19241 0.05325 0.16847 1.17431 0.81419 0.72127 0.64523 0.91677 0.85203 0.88316 0.19041 0.05299 0.16787 1.17432 0.81434 0.73085 0.61514 0.81087 0.93759 0.88062 0.03276 0.21828 0.13463 1.17424 0.81436 0.72263 0.69553 0.87136 0.91930 0.91498 0.14838 0.24808 0.22151 1.17424 0.81434 0.72236 0.69395 0.92578 0.87231 0.90788 0.25266 0.15901 0.20461 1.17424 0.81434 0.72196 0.69552 0.91533 0.88086 0.90744 0.23777 0.16675 0.21993 1.17425 0.81434 0.72483 0.68893 0.88522 0.92249 0.89628 0.17062 0.22766 0.19426 0.51348 0.25053 0.51537 0.29331 0.51492 0.28306 0.51580 0.29151 0.51447 0.28132 0.51495 0.28739 0.50697 0.25005 0.51524 0.30123 0.51779 0.26989 0.51078 0.27435 0.51242 0.26772 0.51211 0.26290 0.50706 0.24531 0.51287 0.27368 0.51123 0.28588 0.51101 0.27670 0.51234 0.26509 0.51069 0.27160 0.50895 0.26128 0.51063 0.28887 0.51006 0.27891 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H H H -0.368567 0.450113 -0.486441 -0.417301 -0.418212 -0.349398 -0.730360 -0.727141 -0.734139 -0.698876 0.235986 0.191324 0.202028 0.192698 0.204210 0.197659 0.242981 0.183532 0.212321 0.214869 0.219866 0.224994 0.247629 0.213453 0.202893 0.212288 0.222572 0.217713 0.229771 0.200500 0.211034 0.00000 -1.24999644e-02 -3.54590935e-01 8.66120793e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0318 -0.9013 0.2201 0.9283 -65.2164 -67.7993 -66.1545 0.7322 -0.7310 1.4895 1.1737 -1.4092 0.2355 0.7322 -0.7310 1.4895 -4.9299 0.7068 -7.9870 0.0740 0.5062 -1.4508 0.0398 -1.1647 -1.1530 -2.0915 -1398.2181 -911.8068 -345.1820 -8.5889 -24.8738 -10.5813 -0.0952 -17.0177 4.6703 -381.3292 -285.8040 -200.1261 1.9194 -2.5359 -1.1331 0 -409.71543 3.935E-9 2.76E-5 0.8726069,-1.04772,0.1751131,0.54437,-0.5435136,1.1074244 C01 [X(C9H21N1)] -0.0125 -0.3545909 0.0866121 @ -0.000078698 -0.000032532 -0.000038335 -0.000026951 0.000030506 0.000040571 -0.000005511 0.000012012 0.000011018 0.000058403 -0.000002948 0.000003775 0.000094519 -0.000026059 0.000045609 0.000064572 0.000014246 -0.000099110 0.000010510 -0.000016012 -0.000012060 -0.000026645 0.000004302 0.000050489 0.000012087 -0.000007024 0.000002595 -0.000056895 -0.000003754 -0.000000448 0.000007832 -0.000006813 -0.000005102 0.000007817 -0.000004447 0.000001096 -0.000046838 0.000013874 -0.000030383 -0.000021739 0.000009073 -0.000018416 -0.000038961 -0.000009100 -0.000025456 -0.000028723 0.000023876 -0.000019487 0.000023387 0.000026327 0.000010935 -0.000009844 -0.000007365 0.000043625 0.000000173 0.000011543 0.000014774 -0.000017013 -0.000003321 0.000016424 -0.000018411 0.000006378 0.000016768 -0.000002939 -0.000015651 0.000001935 0.000030763 0.000007464 -0.000011671 -0.000014385 -0.000014525 -0.000028373 0.000015259 -0.000031423 -0.000010316 0.000005508 0.000008567 0.000017390 -0.000016454 -0.000003194 0.000005457 -0.000000113 0.000019973 0.000007216 0.000024377 -0.000011596 0.000008866 0.000017770 0.000009328 0.000020478 0.000037144 -0.000001705 -0.000019864 122.10300000000001 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3)(5,6,7)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000070904 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3)(5,6,7)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30664.inp" -scrdir="/scratch/" chk=000070904-Freq.chk nprocshared=8 mem=31GB #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 000070904 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000295 0.000050 0.020876 0.006227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.907402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 602.1317796941 142 324 142 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3)(5,6,7)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.497371 0.000000 2.424785 1.560848 0.000000 2.493459 1.562657 2.578331 0.000000 2.554673 1.571382 2.587372 2.527562 0.000000 1.477311 2.571426 3.833694 3.122334 3.098022 0.000000 3.861804 2.635027 1.542446 3.150514 3.153145 5.169706 0.000000 3.033728 2.621169 3.101398 1.542015 3.952178 3.724096 3.722618 0.000000 3.107486 2.631581 3.146174 3.952023 1.543152 3.628007 3.780185 5.238624 0.000000 2.472705 3.884893 4.860334 4.483856 4.511443 1.540356 6.331333 4.732563 4.727927 0.000000 2.574265 2.165501 1.105931 2.807323 3.522861 4.012837 2.180308 2.736682 4.128259 4.819158 0.000000 2.628006 2.181906 1.110275 3.526102 2.832838 4.015869 2.171743 4.100070 2.800636 4.850476 1.768254 0.000000 3.442640 2.181851 2.854326 1.107852 2.694025 4.115393 2.845066 2.185858 4.172703 5.537922 3.250604 3.855000 0.000000 2.751186 2.179076 3.522841 1.108855 2.712265 2.812267 4.159406 2.175225 4.158732 4.223970 3.797141 4.340585 1.763913 0.000000 3.492007 2.196835 2.843526 2.733603 1.108053 4.118469 2.822909 4.189546 2.179763 5.573092 3.843064 3.236453 2.428747 3.034429 0.000000 2.828472 2.186036 3.529514 2.689118 1.109156 2.817763 4.146211 4.158181 2.173646 4.288715 4.332761 3.835576 2.945187 2.399581 1.766310 0.000000 1.030004 2.098772 2.501375 3.388329 2.917902 2.081810 4.005879 3.880109 2.955296 2.611651 2.671378 2.256982 4.233449 3.740765 3.879741 3.371371 0.000000 2.180830 2.901918 4.251885 3.578117 2.817905 1.118473 5.456923 4.508588 3.135815 2.176358 4.677734 4.316947 4.398203 3.127816 3.859762 2.304273 2.584443 0.000000 2.111203 2.842325 4.225929 2.791570 3.453567 1.106655 5.419877 3.262001 4.335323 2.169843 4.317701 4.657604 3.795349 2.206405 4.313638 2.987548 2.973758 1.782775 0.000000 4.611342 3.575065 2.187264 4.138656 4.154121 6.010525 1.105744 4.455409 4.542379 7.031830 2.503473 2.500926 3.868915 5.189569 3.852942 5.190121 4.586667 6.356515 6.327814 0.000000 4.267517 2.940735 2.209385 3.572612 2.865524 5.438955 1.105311 4.477341 3.322112 6.693319 3.113655 2.544934 3.111840 4.419022 2.281276 3.876590 4.372254 5.502105 5.740565 1.781837 0.000000 4.233342 2.921490 2.204382 2.844732 3.545619 5.434533 1.105174 3.252845 4.503845 6.671621 2.558290 3.105792 2.290891 3.868963 3.073890 4.363483 4.604127 5.788754 5.461276 1.781293 1.786940 0.000000 2.634640 2.809000 3.333539 2.182884 4.256993 3.216431 4.311067 1.104347 5.364469 3.934024 2.790582 4.146176 3.097919 2.589019 4.740636 4.412703 3.431453 4.181605 2.813017 4.965964 5.100474 4.061206 0.000000 3.547314 2.979925 2.877082 2.205986 4.362257 4.526287 3.242805 1.105602 5.542583 5.467329 2.312146 3.906496 2.511850 3.103061 4.457846 4.800306 4.202248 5.312235 4.235664 3.766407 4.165257 2.701516 1.785125 0.000000 3.979807 3.566324 4.150805 2.194782 4.719440 4.403230 4.581623 1.105970 6.113636 5.386778 3.809888 5.178215 2.579781 2.456993 4.851855 4.749151 4.891775 5.148104 3.703108 5.319533 5.279062 3.920649 1.796740 1.783174 0.000000 2.778707 2.879637 3.484678 4.285521 2.202402 3.098786 4.458206 5.420435 1.106901 3.930175 4.282724 2.992733 4.753422 4.397093 3.109999 2.568851 2.419686 2.581326 3.999971 5.157001 4.198648 5.204744 5.319207 5.805061 6.329387 0.000000 3.541421 2.956741 2.884289 4.361260 2.208781 4.378508 3.320133 5.513991 1.105446 5.378122 3.892363 2.294900 4.478889 4.805611 2.535954 3.107567 3.196831 4.067871 5.121251 3.872668 2.813005 4.227422 5.677687 5.602008 6.465532 1.787344 0.000000 4.091411 3.578649 4.168074 4.718141 2.193110 4.363585 4.583869 6.116238 1.105546 5.459593 5.188819 3.847630 4.805051 4.771238 2.537354 2.479388 3.987372 3.643190 5.005860 5.350556 3.922839 5.250189 6.305619 6.471248 6.905321 1.783096 1.782363 0.000000 2.718404 4.151157 4.938614 4.574949 5.092387 2.185614 6.427800 4.453613 5.445940 1.104287 4.647756 5.020663 5.675515 4.438980 6.092694 4.980226 2.896502 3.099470 2.518177 7.041822 6.956682 6.692288 3.489270 5.118207 5.072242 4.721213 5.972328 6.286324 0.000000 2.757789 4.184661 4.941144 5.095228 4.684945 2.196795 6.443415 5.430669 4.542321 1.107643 4.960126 4.679470 6.098264 4.973187 5.781622 4.613480 2.463522 2.549530 3.100200 7.046438 6.748991 6.951374 4.657401 6.030219 6.209595 3.587971 5.082762 5.265377 1.788990 0.000000 3.437467 4.740842 5.858664 5.179275 5.181944 2.193251 7.284629 5.466141 5.405826 1.105179 5.861316 5.878208 6.211691 4.709765 6.233545 4.748949 3.653741 2.498879 2.517131 8.043451 7.583775 7.570878 4.688376 6.307671 5.969970 4.590441 6.175382 5.986250 1.795853 1.786397 0.000000 C9H21N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:7,8,9,10,3,4,5,6,2,1/E:(1,2,3)(5,6,7)/rA:31NCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s4;s5;s6;s3;s3;s4;s4;s5;s5;s1;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4228975 0.9478889 0.7044018 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= 5253 NPrTT= 25473 LenC2= 5120 LenP2D= 17686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.08D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 141 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -409.389596872591 -409.486308258416 -0.096711385826 -409.711654407840 -0.225346149424 -409.712107799836 -0.000453391996 -409.715243052743 -0.003135252908 -409.715267421804 -0.000024369061 -409.715272526203 -0.000005104399 -409.715413956075 -0.000141429872 -409.715414657548 -0.000000701473 -409.715414637867 0.000000019681 -409.715414686760 -0.000000048893 -409.715414687329 -0.000000000568 -409.715414687450 -0.000000000122 -409.715414687460 -0.000000000010 -409.715414687 14 4.073603410876e+02 -2.154180777696e+03 7.349732422272e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090149. IVT= 81336 IEndB= 81336 NGot= 4160749568 MDV= 4109121452 LenX= 4109121452 LenY= 4109100847 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= 10153 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53017707. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.31D-15 1.04D-09 XBig12= 9.16D+01 2.30D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.31D-15 1.04D-09 XBig12= 5.54D+00 3.29D-01. 93 vectors produced by pass 2 Test12= 4.31D-15 1.04D-09 XBig12= 1.53D-02 1.22D-02. 93 vectors produced by pass 3 Test12= 4.31D-15 1.04D-09 XBig12= 1.76D-06 1.01D-04. 31 vectors produced by pass 4 Test12= 4.31D-15 1.04D-09 XBig12= 4.46D-11 5.68D-07. 3 vectors produced by pass 5 Test12= 4.31D-15 1.04D-09 XBig12= 1.00D-15 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.87D-15 Solved reduced A of dimension 406 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.502 0.091 106.853 0.762 -0.582 93.525 167.600 0.070 158.591 0.841 -1.730 159.004 (Enter /mnt/data/applications/G09/g09/l716.exe) PT876.200S Thu Jun 8 23:59:57 2017 -13.96484 -9.92365 -9.91009 -9.88262 -9.88155 -9.87977 -9.87973 -9.87921 -9.87833 -9.86665 -0.81305 -0.71730 -0.66865 -0.66278 -0.65253 -0.59181 -0.56433 -0.52904 -0.52611 -0.47262 -0.42520 -0.41453 -0.40549 -0.38941 -0.37225 -0.35799 -0.35233 -0.34848 -0.34451 -0.33514 -0.32183 -0.30930 -0.30295 -0.30035 -0.29748 -0.29171 -0.27926 -0.27832 -0.26093 -0.25537 -0.15616 0.06624 0.07787 0.09593 0.10144 0.10430 0.11462 0.12371 0.12742 0.13565 0.14909 0.15181 0.15394 0.15844 0.15869 0.16692 0.17441 0.17735 0.17965 0.18298 0.18596 0.19253 0.19555 0.20460 0.21096 0.22169 0.23500 0.23934 0.24416 0.25130 0.26622 0.27355 0.27519 0.28787 0.29423 0.30478 0.31524 0.33034 0.34062 0.34177 0.36055 0.38115 0.39028 0.39274 0.40905 0.42244 0.42443 0.43599 0.46691 0.47096 0.51255 0.52608 0.53644 0.54644 0.57592 0.60561 0.61532 0.65045 0.68998 0.75563 0.83253 0.85712 0.89647 0.92744 0.93289 0.94482 0.96399 0.97060 1.01145 1.01747 1.04845 1.06357 1.07396 1.08347 1.09224 1.10737 1.12124 1.12277 1.14169 1.14621 1.17124 1.17518 1.18629 1.20752 1.21746 1.24294 1.25381 1.31527 1.37313 1.39014 1.44829 1.55881 22.48215 22.55052 22.59645 22.61844 22.63860 22.66360 22.67980 22.68403 22.69724 31.56077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 H H H H H H -0.368581 0.450150 -0.486325 -0.417412 -0.418177 -0.349398 -0.730337 -0.727128 -0.734160 -0.698850 0.235956 0.191298 0.202060 0.192695 0.204200 0.197636 0.242997 0.183534 0.212312 0.214858 0.219847 0.224988 0.247639 0.213451 0.202897 0.212282 0.222580 0.217714 0.229759 0.200489 0.211026 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.125583 0.450150 -0.059070 -0.022657 -0.016341 0.046448 -0.070644 -0.063141 -0.081585 -0.057576 0.00000 2.11259920e-02 3.54446709e-01 8.52675118e-02 1.16501666e+02 9.06898091e-02 1.06852746e+02 7.62232298e-01 -5.82101512e-01 9.35249024e+01 -7.9120 -0.0008 -0.0004 0.0002 7.1659 27.4470 58.7173 70.0479 87.5338 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.2134 69.9860 87.5011 111.7236 135.0871 143.3092 197.3409 218.8240 224.6784 236.6820 271.0798 304.1461 326.7994 332.9341 339.0250 384.5359 410.9209 508.5274 534.0120 594.9720 695.4769 749.6242 782.2084 792.0514 814.5678 884.1233 909.4836 931.9930 978.8572 1007.3893 1023.6528 1040.5444 1054.9762 1065.3945 1077.3852 1089.3936 1122.3060 1139.3001 1163.5687 1182.9450 1230.4945 1251.0007 1261.6254 1266.6870 1293.9138 1324.3951 1330.9595 1344.3147 1355.3178 1380.7551 1386.3724 1389.4389 1390.4217 1451.0375 1459.2934 1465.5492 1470.4269 1475.2502 1477.8230 1479.9065 1482.3186 1485.5403 1489.5955 1489.8914 1501.0198 1505.1484 2863.7740 2968.1756 2970.4085 2974.7242 2975.6261 2976.5401 2980.8090 2981.9431 3006.1706 3014.8904 3023.6309 3033.2145 3064.5811 3067.3161 3069.0862 3070.6259 3072.6106 3078.0190 3085.2803 3089.5365 3423.3232 2.1663 2.1143 2.2745 2.2666 2.7556 1.2898 1.8724 1.1311 1.2676 1.2424 1.5556 2.1931 2.0443 2.5150 2.2530 3.2487 3.1537 1.7914 2.1990 1.8176 2.3389 1.2153 1.4306 1.1875 1.1193 1.8122 1.9574 1.4685 2.1355 1.5078 1.6038 1.7137 2.7611 1.6366 2.1942 2.7421 1.5904 2.1962 2.3677 2.5056 2.7032 1.1746 1.2151 1.1717 1.2689 1.5098 1.4136 1.4946 1.4225 1.2132 1.2330 1.2186 1.2120 1.1821 1.0663 1.0502 1.0632 1.0652 1.0675 1.0513 1.0504 1.0456 1.0594 1.0581 1.0780 1.0703 1.0716 1.0622 1.0602 1.0373 1.0400 1.0522 1.0364 1.0437 1.0860 1.0988 1.0979 1.0942 1.0984 1.0979 1.0990 1.0982 1.0994 1.0998 1.0997 1.1002 1.0738 0.0043 0.0061 0.0103 0.0167 0.0296 0.0156 0.0430 0.0319 0.0377 0.0410 0.0673 0.1195 0.1286 0.1642 0.1526 0.2830 0.3138 0.2729 0.3695 0.3791 0.6665 0.4024 0.5157 0.4389 0.4376 0.8346 0.9539 0.7515 1.2056 0.9015 0.9902 1.0932 1.8106 1.0945 1.5006 1.9173 1.1803 1.6795 1.8887 2.0658 2.4115 1.0831 1.1395 1.1076 1.2517 1.5603 1.4754 1.5913 1.5395 1.3627 1.3963 1.3861 1.3805 1.4664 1.3379 1.3290 1.3545 1.3658 1.3736 1.3565 1.3599 1.3595 1.3850 1.3839 1.4310 1.4286 5.1782 5.5135 5.5116 5.4080 5.4255 5.4928 5.4253 5.4682 5.7823 5.8847 5.9140 5.9314 6.0781 6.0858 6.0994 6.1008 6.1153 6.1390 6.1675 6.1877 7.4140 0.2245 0.6767 0.1398 0.4882 0.6499 0.2865 1.8843 0.0168 0.3911 0.7060 3.0095 1.1774 0.7983 1.5338 1.8974 0.0607 1.3847 42.3620 2.9386 65.5275 6.0799 2.1134 9.0685 2.5761 5.0145 5.9271 17.5929 5.9558 12.8077 4.2218 0.9983 5.4870 2.8094 4.4496 0.6891 6.2848 3.6352 14.4677 24.9877 35.5822 3.9014 0.0504 3.0715 2.1775 6.1481 2.1269 4.6907 5.6776 1.3775 22.4678 21.8102 14.5129 12.0919 16.7551 1.3761 6.1038 12.2200 5.3278 22.1763 1.4593 19.2907 7.8626 10.3009 15.0542 5.7843 0.8873 95.6454 16.3589 29.3727 28.7070 57.7109 55.0701 27.3777 22.3083 27.2306 2.7409 47.1407 15.6349 55.0282 20.6121 71.5817 57.8559 64.9754 44.2108 39.9606 39.2438 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