Gaussian 09 GINC-KIMIK2023 CBGUSER 000189910 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:11,4,5,6,8,9,7,10,2,3,1/E:(2,3,4)(5,6)/CRV:1.2,8.2/rA:30NCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s1;s3;s3;s3;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17702.inp" -scrdir="/scratch/" chk=000189910.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000189910 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 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 11 2 3 7 4 5 6 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 30 1.5148 1.5112 1.4973 1.5494 1.5462 1.5428 1.5515 1.541 1.4736 1.0957 1.0952 1.0934 1.0922 1.0974 1.094 1.0947 1.0935 1.098 1.1018 1.1036 1.1 1.0967 1.0969 1.0933 1.0958 1.0993 1.0962 1.2043 1.0316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 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 3 7 7 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 119.1374 112.7899 109.901 110.3966 107.7609 113.3752 106.7742 107.7958 110.5487 107.1992 113.5494 112.1175 107.5409 108.3543 107.8746 111.236 110.5304 112.613 107.2405 108.3164 106.6518 112.9035 110.4964 111.2741 107.6805 106.6952 107.5416 111.4471 111.2592 111.8852 107.7426 107.0478 107.2182 108.6179 110.8093 113.9937 106.254 109.3335 107.5454 110.2184 111.883 111.2491 107.1695 108.4528 107.7063 110.7215 111.9273 110.9031 107.1835 107.6276 108.2975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 3 10 3 10 10 11 10 11 11 30 11 30 6 18 6 18 -1 -1 -2 -2 180.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0601 179.9587 179.8674 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 3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 5 6 4 5 6 8 9 10 8 9 10 21 22 23 21 22 23 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 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 163.612 -80.1298 42.5519 32.5461 148.8044 -88.5139 160.824 42.1997 -80.3851 -66.8427 174.5329 51.9482 -72.046 171.5948 50.1175 152.4107 36.0515 -85.4259 51.2925 170.3094 -70.5171 -65.5791 53.4377 172.6113 175.6193 -65.3639 53.8097 84.3318 -36.3265 -155.7227 -157.0629 82.2789 -37.1174 -40.0695 -160.7277 79.876 55.6915 175.9672 -64.1267 -66.8218 53.454 173.3601 176.8175 -62.9068 56.9993 -55.5916 63.5479 -175.9314 66.8526 -174.008 -53.4873 -176.7865 -57.6471 62.8737 175.268 -65.2084 55.8574 56.8403 176.3639 -62.5703 -59.835 59.6885 -179.2457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5344 LenP2D= 18713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.06D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00223 0.00231 0.00253 0.00310 0.00462 0.00952 0.01239 0.01923 0.02871 0.03051 0.04700 0.04824 0.05173 0.05238 0.05273 0.05312 0.05370 0.05427 0.05546 0.05573 0.05709 0.05729 0.05794 0.05984 0.06518 0.06919 0.07301 0.07943 0.08132 0.08822 0.13465 0.14998 0.15486 0.15683 0.15881 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16024 0.16037 0.16067 0.16113 0.16268 0.16300 0.17447 0.17997 0.20788 0.26785 0.27574 0.27932 0.28079 0.28513 0.28904 0.31657 0.32675 0.33345 0.33386 0.33686 0.33763 0.33888 0.34009 0.34054 0.34104 0.34132 0.34185 0.34198 0.34228 0.34289 0.34310 0.34412 0.34433 0.34534 0.35092 0.37013 0.41740 0.44933 0.57840 1.00296 RFO step: Lambda=-1.41145234D-06. 1 2 3 0.00224327 0.00000584 0.00000000 0.00000562 0.00000022 0.00000022 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 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 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 2.89178 2.87769 2.81888 2.94633 2.94431 2.94559 2.95708 2.93959 2.83408 2.08834 2.08706 2.08385 2.07643 2.08700 2.08980 2.08847 2.09069 2.08396 2.08017 2.07819 2.10566 2.08564 2.08114 2.08694 2.08591 2.07867 2.08327 2.33347 2.03022 2.11146 1.96438 1.92577 1.89028 1.94004 1.98170 1.83459 1.87811 1.93155 1.88774 2.00494 1.95227 1.83845 1.89355 1.88099 1.93507 1.89453 1.96858 1.88671 1.90235 1.87391 1.98364 1.91288 1.90859 1.89652 1.86766 1.89218 1.93674 1.91760 1.96235 1.88543 1.87704 1.88209 1.92793 1.91637 1.98558 1.86605 1.89753 1.86567 1.89340 1.97272 1.91651 1.89555 1.90931 1.87564 1.88565 1.97087 1.92484 1.87454 1.89291 1.91268 3.13720 3.13776 3.18330 3.12714 3.01855 -1.25762 0.93371 0.68869 2.69571 -1.39614 2.72218 0.67466 -1.47670 -1.21542 3.02025 0.86889 -1.16701 3.06239 0.97258 2.69989 0.64611 -1.44371 0.94432 3.01424 -1.19464 -1.13069 0.93924 3.01354 3.09318 -1.12008 0.95422 1.36418 -0.76145 -2.83344 -2.87767 1.27989 -0.79211 -0.85485 -2.98047 1.23072 0.97837 3.06228 -1.12471 -1.11339 0.97052 3.06672 -3.10896 -1.02505 1.07115 -1.01148 1.09178 -3.09732 1.14046 -3.03947 -0.94538 -3.13246 -1.02920 1.06489 3.04412 -1.16847 0.97798 0.96882 3.03942 -1.09732 -1.05010 1.02050 -3.11624 -0.00003 0.00013 0.00002 0.00011 0.00007 0.00003 0.00015 -0.00003 0.00007 0.00001 0.00003 0.00006 0.00006 0.00001 -0.00002 0.00003 0.00005 0.00005 0.00003 -0.00005 0.00000 0.00002 0.00000 0.00005 0.00000 0.00000 0.00003 0.00026 0.00015 0.00006 -0.00025 0.00018 -0.00011 0.00006 -0.00001 0.00005 0.00005 -0.00004 0.00006 0.00002 -0.00004 -0.00006 0.00005 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00020 0.00037 -0.00006 0.00002 0.00000 0.00003 0.00002 -0.00006 -0.00002 -0.00003 0.00004 0.00007 0.00012 -0.00008 -0.00005 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00004 0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00005 -0.00005 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00005 0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00056 0.00079 -0.00005 0.00019 0.00025 -0.00023 0.00005 0.00003 -0.00012 0.00002 0.00009 0.00000 0.00030 -0.00004 -0.00002 -0.00001 0.00011 -0.00009 0.00000 -0.00014 0.00000 -0.00002 -0.00005 0.00009 0.00003 -0.00010 -0.00005 0.00017 0.00019 -0.00016 -0.00044 -0.00011 -0.00041 -0.00039 0.00013 0.00045 0.00035 -0.00010 -0.00003 -0.00043 -0.00002 0.00002 0.00036 0.00015 -0.00045 0.00032 0.00010 0.00024 -0.00004 -0.00014 -0.00016 0.00004 0.00004 0.00037 -0.00003 -0.00027 0.00014 0.00015 -0.00032 -0.00009 0.00009 0.00003 -0.00022 -0.00033 -0.00002 0.00030 0.00020 0.00012 -0.00030 -0.00017 0.00015 0.00026 0.00012 -0.00005 -0.00003 -0.00031 0.00046 0.00000 -0.00001 -0.00011 0.00083 0.00504 -0.00086 0.00086 -0.00062 -0.00053 -0.00087 0.00027 0.00036 0.00002 0.00121 0.00147 0.00162 0.00020 0.00046 0.00062 -0.00087 -0.00090 -0.00080 -0.00008 -0.00010 0.00000 0.00128 0.00150 0.00159 0.00170 0.00191 0.00201 0.00141 0.00163 0.00173 0.00272 0.00232 0.00261 0.00229 0.00190 0.00218 0.00291 0.00251 0.00280 0.00323 0.00331 0.00324 0.00342 0.00350 0.00343 0.00274 0.00281 0.00275 -0.00064 -0.00064 -0.00071 -0.00116 -0.00116 -0.00122 -0.00082 -0.00081 -0.00088 -0.00003 -0.00024 -0.00026 0.00024 0.00003 0.00001 -0.00025 -0.00046 -0.00048 -0.00052 -0.00069 0.00029 0.00007 -0.00021 0.00039 0.00036 -0.00012 0.00030 0.00002 -0.00004 0.00009 -0.00030 0.00010 0.00004 0.00010 -0.00002 0.00026 0.00001 0.00007 0.00002 0.00007 0.00007 -0.00001 -0.00001 0.00017 0.00014 0.00001 0.00008 -0.00007 -0.00003 0.00043 0.00034 0.00077 -0.00057 -0.00037 -0.00030 0.00011 0.00063 0.00041 -0.00004 -0.00019 -0.00022 -0.00062 0.00078 -0.00045 -0.00015 -0.00048 -0.00006 0.00031 0.00027 -0.00021 -0.00006 -0.00036 -0.00002 0.00040 -0.00033 -0.00031 0.00038 0.00022 -0.00001 0.00006 0.00026 0.00060 -0.00010 -0.00022 -0.00034 -0.00023 0.00027 0.00043 -0.00022 -0.00029 -0.00015 -0.00006 -0.00019 0.00043 -0.00064 0.00001 0.00011 0.00028 -0.00019 0.00303 0.00068 -0.00114 -0.00018 -0.00001 0.00032 -0.00077 -0.00060 -0.00028 0.00002 -0.00042 0.00013 0.00042 -0.00003 0.00053 0.00094 0.00069 0.00062 0.00061 0.00037 0.00030 0.00219 0.00179 0.00179 0.00132 0.00093 0.00092 0.00152 0.00113 0.00112 -0.00115 -0.00072 -0.00105 -0.00058 -0.00014 -0.00047 -0.00108 -0.00064 -0.00097 -0.00548 -0.00561 -0.00550 -0.00536 -0.00548 -0.00537 -0.00481 -0.00493 -0.00482 0.00217 0.00226 0.00232 0.00288 0.00298 0.00303 0.00198 0.00207 0.00213 0.00285 0.00300 0.00320 0.00197 0.00211 0.00232 0.00260 0.00274 0.00295 0.00005 0.00011 0.00025 0.00025 0.00004 0.00016 0.00041 -0.00009 0.00018 0.00003 0.00005 0.00009 0.00000 0.00006 0.00001 0.00009 0.00009 0.00017 0.00001 -0.00007 0.00002 0.00005 0.00002 0.00008 0.00002 0.00008 0.00009 0.00018 0.00028 -0.00023 -0.00047 0.00033 -0.00007 0.00038 -0.00044 0.00008 0.00006 0.00002 0.00060 -0.00003 -0.00006 -0.00017 0.00014 -0.00046 0.00033 -0.00013 -0.00005 -0.00024 -0.00009 0.00017 0.00012 -0.00017 -0.00003 0.00001 -0.00005 0.00013 -0.00018 -0.00016 0.00005 0.00013 0.00008 0.00009 0.00004 0.00026 -0.00012 0.00008 -0.00014 -0.00011 -0.00003 0.00026 -0.00006 -0.00003 -0.00002 -0.00011 -0.00023 0.00012 -0.00018 0.00001 0.00010 0.00017 0.00065 0.00806 -0.00018 -0.00028 -0.00080 -0.00054 -0.00055 -0.00050 -0.00024 -0.00026 0.00123 0.00105 0.00175 0.00062 0.00044 0.00114 0.00006 -0.00021 -0.00018 0.00054 0.00026 0.00030 0.00347 0.00329 0.00338 0.00302 0.00284 0.00293 0.00294 0.00276 0.00285 0.00156 0.00160 0.00156 0.00172 0.00175 0.00171 0.00184 0.00187 0.00183 -0.00225 -0.00230 -0.00226 -0.00193 -0.00199 -0.00195 -0.00207 -0.00212 -0.00208 0.00152 0.00163 0.00161 0.00172 0.00182 0.00181 0.00116 0.00127 0.00125 0.00282 0.00276 0.00294 0.00221 0.00215 0.00232 0.00235 0.00228 0.00246 2.89182 2.87780 2.81913 2.94658 2.94435 2.94574 2.95749 2.93950 2.83427 2.08838 2.08711 2.08394 2.07643 2.08706 2.08982 2.08856 2.09078 2.08413 2.08019 2.07812 2.10568 2.08569 2.08116 2.08702 2.08593 2.07875 2.08336 2.33365 2.03050 2.11124 1.96390 1.92610 1.89021 1.94042 1.98127 1.83467 1.87817 1.93156 1.88835 2.00491 1.95221 1.83828 1.89369 1.88052 1.93540 1.89441 1.96853 1.88646 1.90226 1.87407 1.98376 1.91271 1.90857 1.89652 1.86761 1.89231 1.93656 1.91744 1.96240 1.88557 1.87712 1.88218 1.92797 1.91664 1.98546 1.86612 1.89739 1.86556 1.89337 1.97297 1.91645 1.89552 1.90929 1.87552 1.88543 1.97099 1.92466 1.87455 1.89301 1.91285 3.13785 3.14582 3.18312 3.12685 3.01775 -1.25816 0.93316 0.68819 2.69547 -1.39640 2.72341 0.67571 -1.47495 -1.21479 3.02068 0.87003 -1.16694 3.06218 0.97240 2.70043 0.64637 -1.44341 0.94779 3.01753 -1.19126 -1.12767 0.94208 3.01647 3.09612 -1.11732 0.95707 1.36574 -0.75985 -2.83188 -2.87596 1.28164 -0.79039 -0.85301 -2.97860 1.23255 0.97612 3.05998 -1.12697 -1.11532 0.96854 3.06477 -3.11103 -1.02717 1.06907 -1.00995 1.09340 -3.09571 1.14218 -3.03765 -0.94357 -3.13129 -1.02794 1.06614 3.04694 -1.16571 0.98092 0.97103 3.04157 -1.09499 -1.04775 1.02278 -3.11378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000063 0.009967 0.002243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.408322e-06 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 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 11 2 3 7 4 5 6 8 9 10 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 11 30 1.5303 1.5228 1.4917 1.5591 1.5581 1.5587 1.5648 1.5556 1.4997 1.1051 1.1044 1.1027 1.0988 1.1044 1.1059 1.1052 1.1063 1.1028 1.1008 1.0997 1.1143 1.1037 1.1013 1.1044 1.1038 1.1 1.1024 1.2348 1.0743 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002 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 2 2 3 1 1 1 4 4 5 1 1 1 8 8 9 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 1 1 1 21 21 22 3 3 3 24 24 25 3 3 3 27 27 28 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 3 7 7 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 120.9778 112.5504 110.3387 108.3051 111.1561 113.5433 105.1144 107.608 110.6696 108.1598 114.8747 111.8571 105.3354 108.4926 107.7726 110.8714 108.5489 112.7912 108.1003 108.9967 107.367 113.6542 109.6 109.3543 108.6623 107.0089 108.4142 110.967 109.8704 112.4342 108.0275 107.5464 107.8357 110.4623 109.8001 113.7656 106.9167 108.7205 106.8948 108.484 113.0284 109.8078 108.607 109.3956 107.4661 108.04 112.9224 110.285 107.4032 108.4557 109.5887 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 3 10 3 10 11 10 11 30 11 6 18 6 -1 -1 -2 179.7486 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001 179.7804 182.3897 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 3 3 3 7 7 7 2 2 2 7 7 7 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 5 6 4 5 6 8 9 10 8 9 10 21 22 23 21 22 23 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 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 172.95 -72.0564 53.4978 39.4592 154.4528 -79.993 155.9695 38.6551 -84.6087 -69.6382 173.0474 49.7836 -66.8645 175.4621 55.7247 154.6925 37.0191 -82.7183 54.1057 172.7035 -68.4478 -64.7836 53.8142 172.6629 177.2264 -64.1758 54.6729 78.1616 -43.6277 -162.3442 -164.8786 73.3321 -45.3843 -48.9791 -170.7684 70.5151 56.0567 175.4559 -64.4409 -63.7923 55.6068 175.71 -178.1302 -58.7311 61.3722 -57.9533 62.5543 -177.4632 65.3436 -174.1488 -54.1662 -179.4765 -58.9689 61.0136 174.4151 -66.9482 56.0341 55.5095 174.1461 -62.8715 -60.1663 58.4704 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 0 134.1137 AuxInfo=1/0/N:11,4,5,6,8,9,7,10,2,3,1/E:(2,3,4)(5,6)/CRV:1.2,8.2/rA:30NCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s1;s3;s3;s3;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.514833 0.000000 1.511235 2.609189 0.000000 2.516256 1.549446 3.913782 0.000000 2.472742 1.546206 3.264255 2.484830 0.000000 2.555248 1.542769 3.031357 2.498415 2.538796 0.000000 1.497316 2.508755 2.462982 2.752665 3.760085 3.337221 0.000000 2.465310 3.870805 1.551538 4.966994 4.350181 4.544593 2.947308 0.000000 2.553290 3.030222 1.540971 4.552437 3.027941 3.231689 3.858618 2.494598 0.000000 2.476317 3.297154 1.473572 4.473751 4.288380 3.085229 2.847952 2.453275 2.437199 0.000000 3.538259 4.178200 2.677876 5.209005 5.289523 3.613960 3.608564 3.488927 3.475774 1.204319 0.000000 2.714294 2.197997 4.216118 1.095694 2.776474 3.469644 2.806965 4.976920 4.927604 4.996103 5.840289 0.000000 3.463776 2.188717 4.766911 1.095193 2.664189 2.781710 3.838809 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3.881554 4.344793 2.583431 2.779487 3.300736 4.350497 3.758719 3.773545 2.485571 3.690043 3.361163 1.763148 1.764098 0.000000 2.123476 2.841631 3.365300 2.556085 3.922212 3.937117 1.101753 3.676624 4.641248 3.934625 4.703612 2.224446 3.622993 2.444342 4.747562 3.780124 4.515817 3.809625 4.668840 4.632791 0.000000 2.152694 3.463623 2.547820 3.844310 4.584393 4.213449 1.103635 2.469639 4.063423 2.832121 3.534648 3.791912 4.933647 3.674375 5.094707 4.467413 5.441631 3.918916 5.190943 4.572833 1.764239 0.000000 2.188968 2.751089 2.974617 2.825148 4.226108 3.108761 1.100037 3.707758 4.330782 2.840898 3.268596 3.178737 3.817820 2.291099 4.811451 4.491661 4.870830 2.545700 3.938165 3.755949 1.796224 1.777657 0.000000 2.667623 3.995518 2.187708 5.004717 4.159629 4.951805 3.298455 1.096676 2.786587 3.409279 4.518115 4.817262 5.913878 5.444168 4.262024 3.633323 5.203329 5.232611 5.926269 4.814987 3.748741 2.934729 4.246916 0.000000 2.757882 4.260765 2.208893 5.101466 4.993706 4.954400 2.637455 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5.168842 5.358398 2.215064 2.663115 3.775386 4.718797 4.701887 3.570243 4.859515 4.456897 4.885678 2.513017 3.778157 3.002145 1.790025 1.799560 0.000000 4.577104 5.202655 3.808279 6.213182 6.329958 4.510234 4.431049 4.550786 4.556997 2.309107 1.074345 6.886448 6.930600 5.910040 6.156514 6.900201 7.104215 3.938582 5.425631 4.078482 5.476736 4.315202 3.847654 5.605821 4.515488 4.528515 4.491959 4.528396 5.618155 0.000000 1.4557335 0.8399994 0.8002561 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5460 NPrTT= 26853 LenC2= 5335 LenP2D= 18606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.36D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.145178576424 -446.258653005796 -0.113474429372 -446.461012978613 -0.202359972817 -446.457663215946 0.003349762667 -446.464234133034 -0.006570917088 -446.464980491218 -0.000746358184 -446.465008512920 -0.000028021702 -446.465010646643 -0.000002133723 -446.465381548948 -0.000370902305 -446.465382195657 -0.000000646709 -446.465382186383 0.000000009274 -446.465382234834 -0.000000048451 -446.465382237841 -0.000000003007 -446.465382238164 -0.000000000323 -446.465382238271 -0.000000000107 -446.465382238268 0.000000000003 -446.465382238 16 4.444966233765e+02 -2.395134682717e+03 8.245406109953e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22410775e-01 7.36290650e-02 -4.82948583e-04 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004494069 0.005362244 0.012635361 0.004009143 -0.003983377 -0.004931260 0.002708568 -0.008651372 0.001293119 -0.001906521 -0.002268812 0.002754705 0.003691424 -0.003368519 -0.003377981 -0.002550868 0.003309787 -0.002097353 0.002775632 -0.009995323 0.001968499 -0.001191097 -0.003166768 0.002885983 0.002824313 -0.003381630 -0.006992364 0.019548734 -0.039415899 -0.001197460 -0.012084279 0.020880552 0.001031628 0.001639186 -0.005146444 0.003310143 0.003084962 0.000679144 -0.006070526 -0.002625839 0.004937814 0.004361389 -0.002037996 -0.000321072 -0.004801046 -0.000748274 -0.002501249 0.003852548 0.007681892 0.003047754 -0.001550934 -0.002042562 0.004625628 0.004330219 0.008176069 0.001550602 -0.002568599 0.000350604 0.003026995 -0.001123543 0.000537561 0.002611734 0.001473996 0.003168164 0.001555894 -0.002319373 -0.000737165 0.007471707 -0.000020400 0.004503741 -0.003255941 -0.001896828 -0.003266324 0.000406151 0.001636556 -0.006268960 0.000692648 -0.004050987 -0.006274034 0.000684867 0.001028675 -0.002769034 -0.002666603 -0.001078293 0.001685788 -0.004110633 0.001508273 -0.017388760 0.031390122 0.000005857 0.039415899 0.007516697 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -446.475044252359 -446.475071928306 -0.000027675947 -446.475265426619 -0.000193498313 -446.475262888603 0.000002538016 -446.475266257193 -0.000003368590 -446.475266251219 0.000000005974 -446.475266287626 -0.000000036407 -446.475266288949 -0.000000001322 -446.475266289094 -0.000000000146 -446.475266289097 -0.000000000003 -446.475266289 10 4.439334250480e+02 -2.377166448271e+03 8.159006602018e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531849. IVT= 86098 IEndB= 86098 NGot= 939524096 MDV= 878646148 LenX= 878646148 LenY= 878623803 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.985854 -9.961632 -9.936946 -9.901621 -9.898345 -9.893143 -9.886517 -9.882709 -9.878130 -9.873299 -9.872396 -0.827843 -0.732195 -0.692765 -0.658303 -0.620747 -0.610424 -0.607140 -0.586290 -0.545207 -0.489126 -0.455367 -0.428772 -0.417001 -0.411575 -0.391745 -0.371753 -0.367851 -0.357743 -0.341669 -0.339749 -0.328697 -0.326310 -0.319962 -0.316046 -0.311371 -0.307753 -0.290912 -0.283285 -0.270897 -0.234368 -0.227257 -0.156940 0.008522 0.015005 0.071451 0.084730 0.094454 0.101157 0.109592 0.112141 0.119791 0.122563 0.126128 0.132516 0.146808 0.150672 0.153606 0.159013 0.164066 0.169913 0.172472 0.178045 0.188378 0.191381 0.204481 0.212829 0.213365 0.219595 0.232374 0.237928 0.248428 0.253885 0.277578 0.284116 0.289801 0.298101 0.307907 0.315823 0.319766 0.330950 0.337612 0.342737 0.369583 0.372557 0.387348 0.393241 0.402799 0.405302 0.411305 0.417708 0.440169 0.445835 0.465175 0.476238 0.488139 0.526585 0.547236 0.559374 0.595175 0.604639 0.638556 0.682194 0.711327 0.794601 0.822615 0.851855 0.878717 0.905246 0.935481 0.945054 0.976271 0.982032 0.987995 1.003585 1.024529 1.042264 1.061148 1.089834 1.093111 1.102712 1.135010 1.155298 1.170773 1.174025 1.180978 1.197474 1.212896 1.239467 1.255244 1.285269 1.313275 1.322910 1.347475 1.386145 1.434964 1.553205 22.405342 22.512763 22.591706 22.606803 22.635811 22.651249 22.656198 22.668210 22.703474 22.782436 31.561467 22.050319 15.961737 15.963099 15.951103 15.956999 15.955479 15.955537 15.955820 15.955808 15.956169 15.955761 1.641950 1.425277 1.490270 1.723936 1.324521 1.339960 1.371350 1.454959 1.468544 1.381839 1.307553 1.165124 1.116816 1.028574 0.949434 0.980787 1.008585 1.048363 1.089936 1.035801 1.088531 1.121628 1.199379 1.121120 1.206183 1.150059 1.310093 1.281632 1.329168 1.205023 1.218579 1.763908 1.440980 1.362985 1.079277 1.300275 1.237859 1.293054 1.189490 1.234379 1.022663 1.222994 1.133854 1.249099 1.179318 1.038127 1.137329 1.083905 1.226044 0.906090 1.101010 1.112693 0.996748 1.212922 1.189394 1.279361 1.166345 1.402739 1.436595 1.311323 1.557268 1.513639 1.515796 1.337621 1.459451 1.359669 1.376957 1.446153 1.634811 1.683422 1.911875 1.146768 1.709653 1.622929 2.070248 1.236411 1.808303 2.320745 2.268186 2.644620 2.669353 1.782318 1.803509 1.632987 2.019653 1.912381 1.759268 1.807010 1.698651 1.763507 1.843815 2.065058 2.212053 2.354378 2.684299 3.578375 3.028848 2.689067 3.089521 2.969486 3.010357 3.035585 3.047553 3.018820 2.702710 2.702103 2.709390 2.621279 2.665826 2.731520 2.676154 2.649335 2.696710 2.651508 2.689827 2.665956 2.709267 2.728627 2.630839 2.767499 3.156404 2.925705 2.982763 3.082150 3.240862 3.996392 57.376729 57.406483 57.394885 57.392837 57.395953 57.381659 57.393253 57.396625 57.392474 57.439784 80.068949 4.439334250480D+02 PT1802.100S 2017-10-24T00:36:33.000+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 27 28 29 30 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.147450 0.311128 0.137576 -0.768637 -0.727188 -0.719781 -0.650527 -0.712029 -0.742647 0.296453 -0.581855 0.226217 0.222489 0.227010 0.229839 0.235622 0.204690 0.230989 0.214235 0.212474 0.235162 0.215845 0.213179 0.233018 0.212974 0.216573 0.231158 0.213296 0.236686 0.293501 0.00000 -9.89314 -9.88652 -9.88271 -9.87813 -9.87330 -9.87240 -0.82784 -0.73220 -0.69276 -0.65830 -0.62075 -0.61042 -0.60714 -0.58629 -0.54521 -0.48913 -0.45537 -0.42877 -0.41700 -0.41158 -0.39175 -0.37175 -0.36785 -0.35774 -0.34167 -0.33975 -0.32870 -0.32631 -0.31996 -0.31605 -0.31137 -0.30775 -0.29091 -0.28329 -0.27090 -0.23437 -0.22726 -0.15694 0.00852 0.01501 0.07145 0.08473 0.09445 0.10116 0.10959 0.11214 0.11979 0.12256 0.12613 0.13252 0.14681 0.15067 0.15361 0.15901 0.16407 0.16991 0.17247 0.17805 0.18838 0.19138 0.20448 0.21283 0.21337 0.21959 0.23237 0.23793 0.24843 0.25388 0.27758 0.28412 0.28980 0.29810 0.30791 0.31582 0.31977 0.33095 0.33761 0.34274 0.36958 0.37256 0.38735 0.39324 0.40280 0.40530 0.41131 0.41771 0.44017 0.44583 0.46518 0.47624 0.48814 0.52659 0.54724 0.55937 0.59517 0.60464 0.63856 0.68219 0.71133 0.79460 0.82261 0.85186 0.87872 0.90525 0.93548 0.94505 0.97627 0.98203 0.98800 1.00358 1.02453 1.04226 1.06115 1.08983 1.09311 1.10271 1.13501 1.15530 1.17077 1.17402 1.18098 1.19747 1.21290 1.23947 1.25524 1.28527 1.31327 1.32291 1.34748 1.38615 1.43496 1.55321 22.40534 22.51276 22.59171 22.60680 22.63581 22.65125 22.65620 22.66821 22.70347 22.78244 31.56147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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-0.12835 -0.10724 -0.05189 -0.35054 0.07876 0.14221 -0.20054 -0.18437 0.10647 -0.17722 -0.14466 0.28259 -0.15263 0.00106 -0.08050 0.10576 0.05423 0.79094 -2.54119 -0.92355 1.72360 -0.57322 1.46379 -0.24159 -0.07929 0.05023 0.07141 -0.02028 -0.04815 -0.04294 -0.07503 -0.01936 0.11143 -0.12533 0.00545 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15947 0.83084 0.82726 0.79928 0.88672 1.18877 0.90139 0.08588 0.38786 0.07925 1.17451 0.81404 0.73774 0.46337 0.79301 0.85788 0.85020 0.01388 0.01048 -0.01605 1.17446 0.81392 0.73811 0.52274 0.80165 0.84918 0.88121 0.03441 0.02058 0.03150 1.17427 0.81422 0.72452 0.71823 0.87886 0.92182 0.90061 0.18614 0.24556 0.18944 1.17427 0.81422 0.72613 0.70691 0.90968 0.89062 0.90348 0.19157 0.18613 0.20743 1.17426 0.81427 0.72406 0.69951 0.91993 0.87965 0.90511 0.19449 0.16230 0.22329 1.17426 0.81429 0.73080 0.71498 0.95193 0.90993 0.82030 0.21941 0.20367 0.12543 1.17428 0.81421 0.72774 0.69968 0.90533 0.88159 0.90921 0.19308 0.18246 0.19805 1.17425 0.81423 0.72584 0.71813 0.93444 0.91684 0.85605 0.21704 0.22509 0.14306 1.17462 0.81380 0.76389 0.29847 0.82465 0.91149 0.78215 0.09465 -0.07504 0.14441 1.17450 0.81409 0.73694 0.57520 0.84037 0.92600 0.79722 0.23526 0.19585 0.27030 0.51023 0.26249 0.51200 0.27765 0.51456 0.25377 0.51777 0.25048 0.50893 0.26502 0.51148 0.29069 0.51061 0.27022 0.51012 0.28510 0.51392 0.26753 0.51727 0.23751 0.51662 0.26493 0.51066 0.27904 0.50884 0.26422 0.51436 0.26960 0.51013 0.28003 0.51055 0.26599 0.51514 0.26529 0.51158 0.25685 0.50034 0.21959 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.146700 0.300938 0.132249 -0.753678 -0.710434 -0.696874 -0.665014 -0.685617 -0.724965 0.266921 -0.565725 0.227277 0.210356 0.231669 0.231753 0.226049 0.197827 0.219163 0.204778 0.218558 0.245224 0.218454 0.210307 0.226939 0.216043 0.209832 0.223456 0.219573 0.231569 0.280070 0.00000 1.59290067e-01 3.14371178e-02 -2.20237476e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4049 0.0799 -0.0560 0.4165 -69.5924 -68.7940 -69.7623 0.2613 -0.2113 1.2394 -0.2095 0.5889 -0.3794 0.2613 -0.2113 1.2394 1.1481 9.3723 5.8040 -13.3199 6.9222 -0.8277 0.0246 -1.3991 0.3481 -0.7295 -1352.6510 -585.5638 -580.3497 -37.8729 5.1422 -63.7952 -17.0043 11.0569 -22.4782 -290.7604 -329.4963 -210.3632 -11.3225 8.6357 1.0117 0 -446.4752663 8.58E-9 5.64E-5 -0.15577,0.4378103,-0.2820403,0.1942743,-0.1571232,0.9214853 C01 [X(C10H19N1)] 0.1592901 0.0314371 -0.0220237 @ -0.000014027 0.000037754 0.000006779 0.000035019 -0.000015431 -0.000070493 -0.000069721 -0.000103391 -0.000023448 -0.000025831 -0.000000573 0.000101263 0.000015686 -0.000035980 -0.000038554 -0.000051397 0.000038520 0.000003526 0.000062425 0.000022850 0.000088180 -0.000053514 -0.000091995 0.000048716 -0.000003360 0.000023711 0.000000011 0.000144610 -0.000135545 -0.000047397 0.000171212 0.000233460 -0.000029533 0.000028632 -0.000012016 0.000006701 0.000033463 -0.000003565 -0.000004602 -0.000033983 -0.000003336 0.000070796 -0.000015552 0.000007223 -0.000067151 -0.000006037 -0.000009419 0.000018659 -0.000018534 -0.000017970 0.000001555 0.000000578 -0.000000187 0.000041275 0.000053459 0.000007693 -0.000018216 -0.000028675 -0.000029352 -0.000033309 0.000059513 -0.000000227 -0.000016891 0.000031970 0.000026702 -0.000040691 0.000008000 -0.000007153 -0.000011333 0.000013155 -0.000006331 -0.000012779 -0.000022028 0.000005642 -0.000004961 -0.000056009 -0.000000886 -0.000007140 -0.000017703 0.000033146 0.000014065 0.000001550 0.000014493 0.000007611 -0.000015668 -0.000028889 -0.000005157 -0.000227230 0.000051052 0.000022519 134.1137 AuxInfo=1/0/N:11,4,5,6,8,9,7,10,2,3,1/E:(2,3,4)(5,6)/CRV:1.2,8.2/rA:30NCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s1;s3;s3;s3;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000189910 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,4,5,6,8,9,7,10,2,3,1/E:(2,3,4)(5,6)/CRV:1.2,8.2/rA:30NCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s1;s3;s3;s3;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18403.inp" -scrdir="/scratch/" chk=000189910-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189910 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000268 0.000094 0.026516 0.008844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.787720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.8571150850 148 340 148 43 43 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 30 30 30 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 0 134.1137 AuxInfo=1/0/N:11,4,5,6,8,9,7,10,2,3,1/E:(2,3,4)(5,6)/CRV:1.2,8.2/rA:30NCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s1;s3;s3;s3;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.530263 0.000000 1.522807 2.656968 0.000000 2.504254 1.559130 3.948755 0.000000 2.547596 1.558059 3.304631 2.474927 0.000000 2.583974 1.558737 3.186078 2.516123 2.563532 0.000000 1.491687 2.513488 2.474492 2.767414 3.836878 3.268183 0.000000 2.500592 3.914737 1.564820 4.963808 4.399479 4.695496 3.019208 0.000000 2.594522 3.100158 1.555564 4.602586 3.056290 3.471655 3.890113 2.481123 0.000000 2.503723 3.397872 1.499733 4.620723 4.352720 3.277735 2.852660 2.487287 2.468438 0.000000 3.575813 4.304651 2.734003 5.408282 5.379596 3.817590 3.596244 3.550817 3.554439 1.234817 0.000000 2.709177 2.209040 4.205161 1.105104 2.751492 3.495111 2.911344 4.915245 4.896540 5.110382 6.014330 0.000000 3.455725 2.178574 4.800392 1.104423 2.620367 2.760835 3.847191 5.917933 5.208045 5.438339 6.175006 1.788681 0.000000 2.853907 2.231347 4.262930 1.102725 3.471839 2.744989 2.551857 5.251977 5.168008 4.638425 5.229825 1.797392 1.778426 0.000000 2.994824 2.238006 3.241766 3.462633 1.098800 2.776891 4.420394 4.389485 2.497640 4.216106 5.220103 3.821442 3.579671 4.370014 0.000000 2.669099 2.191270 3.456841 2.811096 1.104394 3.514089 3.922562 4.185601 3.278451 4.749180 5.885874 2.636586 3.107240 3.847601 1.789879 0.000000 3.478198 2.189191 4.357626 2.565580 1.105876 2.885286 4.595984 5.491114 4.082713 5.286364 6.220760 2.907585 2.228070 3.590798 1.772350 1.792830 0.000000 2.828045 2.209956 3.430432 2.793488 3.531024 1.105170 2.995246 4.860189 4.076110 3.140870 3.401793 3.796053 3.185816 2.568567 3.824244 4.368885 3.867898 0.000000 3.527477 2.196807 4.233721 2.708328 2.794106 1.106348 4.185282 5.733147 4.326353 4.363418 4.827879 3.749706 2.491008 2.991914 3.041697 3.836551 2.675812 1.789467 0.000000 2.913005 2.226604 2.964621 3.503864 2.852861 1.102783 3.800928 4.528475 2.895837 2.896939 3.392153 4.384738 3.756257 3.799213 2.626698 3.814650 3.321446 1.781121 1.785362 0.000000 2.141242 2.825549 3.398938 2.480086 4.035289 3.805315 1.100779 3.776413 4.704826 3.945123 4.681874 2.316494 3.559922 2.198243 4.825673 3.965536 4.639178 3.577316 4.537528 4.531044 0.000000 2.132114 3.462818 2.545380 3.831022 4.647002 4.184951 1.099730 2.539053 4.079280 2.820179 3.506314 3.828869 4.922453 3.617409 5.112673 4.597588 5.511673 3.875469 5.175176 4.534851 1.767943 0.000000 2.192348 2.793318 2.968265 2.987797 4.304038 3.005481 1.114267 3.764987 4.338899 2.806455 3.198736 3.447049 3.945230 2.447876 4.828870 4.631555 4.944003 2.377854 3.889929 3.576625 1.800179 1.778548 0.000000 2.700179 3.995902 2.182162 4.931268 4.172541 5.055830 3.399147 1.103670 2.728896 3.436577 4.577575 4.675868 5.842129 5.387493 4.230992 3.697738 5.245577 5.381332 5.999617 4.976811 3.900506 3.047173 4.333501 0.000000 2.805555 4.329747 2.238255 5.130433 5.072089 5.103938 2.741116 1.101290 3.478026 2.769720 3.621036 5.026863 6.173997 5.218760 5.228905 4.845430 6.118044 5.053089 6.166308 5.087322 3.431652 1.914927 3.464855 1.790692 0.000000 3.464518 4.779148 2.199881 5.958328 5.150257 5.367411 4.012305 1.104359 2.651348 2.738826 3.621599 5.971867 6.868687 6.249737 4.933327 4.987044 6.253896 5.540336 6.411095 4.996884 4.840397 3.462640 4.621476 1.802007 1.778349 0.000000 3.512488 4.167570 2.168334 5.668322 4.138844 4.385946 4.641812 2.631915 1.103816 2.682658 3.582510 5.951191 6.296970 6.166697 3.482949 4.310230 5.144790 4.883380 5.256696 3.662399 5.535106 4.620845 5.044238 3.016740 3.640695 2.321568 0.000000 2.954174 2.942310 2.227699 4.497975 2.833073 2.897598 4.262539 3.477831 1.099986 2.741353 3.629114 4.996210 4.916901 5.070937 2.075320 3.392517 3.687799 3.628862 3.608809 2.112726 5.071183 4.658726 4.500040 3.770176 4.386960 3.664533 1.776145 0.000000 2.833599 3.245535 2.196400 4.618929 2.751184 3.975234 4.240515 2.730125 1.102419 3.435130 4.589466 4.711009 5.168843 5.358398 2.215065 2.663115 3.775387 4.718797 4.701888 3.570243 4.859515 4.456897 4.885679 2.513016 3.778157 3.002144 1.790024 1.799560 0.000000 4.577105 5.202656 3.808280 6.213182 6.329958 4.510234 4.431049 4.550787 4.556997 2.309107 1.074346 6.886449 6.930601 5.910041 6.156514 6.900201 7.104216 3.938582 5.425632 4.078483 5.476736 4.315202 3.847654 5.605822 4.515488 4.528515 4.491960 4.528397 5.618156 0.000000 C10H19N 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 0 134.1137 AuxInfo=1/0/N:11,4,5,6,8,9,7,10,2,3,1/E:(2,3,4)(5,6)/CRV:1.2,8.2/rA:30NCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s2;s2;s1;s3;s3;s3;s10;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4557336 0.8399994 0.8002562 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= 5460 NPrTT= 26853 LenC2= 5335 LenP2D= 18606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.36D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 147 147 147 147 147 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -446.167653574100 -446.274338350623 -0.106684776523 -446.471577698610 -0.197239347987 -446.467041587669 0.004536110941 -446.474524357071 -0.007482769403 -446.475311631620 -0.000787274549 -446.475345656081 -0.000034024460 -446.475347695952 -0.000002039871 -446.475181509386 0.000166186566 -446.475182014324 -0.000000504939 -446.475181979744 0.000000034580 -446.475182023188 -0.000000043444 -446.475182030069 -0.000000006881 -446.475182030453 -0.000000000383 -446.475182030461 -0.000000000009 -446.475182030471 -0.000000000009 -446.475182030 16 4.439338857486e+02 -2.377167069828e+03 8.159008869639e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532101. IVT= 86350 IEndB= 86350 NGot= 939524096 MDV= 878645896 LenX= 878645896 LenY= 878623551 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= 11026 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62454429. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.85D-15 1.08D-09 XBig12= 1.21D+02 4.17D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 4.85D-15 1.08D-09 XBig12= 1.63D+01 9.57D-01. 90 vectors produced by pass 2 Test12= 4.85D-15 1.08D-09 XBig12= 1.63D-01 6.67D-02. 90 vectors produced by pass 3 Test12= 4.85D-15 1.08D-09 XBig12= 2.98D-05 7.65D-04. 36 vectors produced by pass 4 Test12= 4.85D-15 1.08D-09 XBig12= 3.53D-09 5.07D-06. 3 vectors produced by pass 5 Test12= 4.85D-15 1.08D-09 XBig12= 9.47D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 399 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.282 -6.502 112.137 -5.580 6.429 104.421 189.019 -21.588 193.356 -18.091 23.453 176.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1359.800S 2017-10-24T00:42:20.000+02:00 -13.98583 -9.96162 -9.93694 -9.90162 -9.89833 -9.89315 -9.88651 -9.88271 -9.87813 -9.87330 -9.87239 -0.82783 -0.73219 -0.69276 -0.65830 -0.62074 -0.61043 -0.60714 -0.58629 -0.54521 -0.48913 -0.45537 -0.42877 -0.41699 -0.41156 -0.39175 -0.37175 -0.36785 -0.35774 -0.34167 -0.33975 -0.32870 -0.32631 -0.31996 -0.31604 -0.31137 -0.30775 -0.29091 -0.28329 -0.27089 -0.23437 -0.22726 -0.15693 0.00852 0.01500 0.07146 0.08474 0.09446 0.10116 0.10960 0.11214 0.11980 0.12256 0.12613 0.13252 0.14682 0.15068 0.15362 0.15903 0.16408 0.16992 0.17248 0.17804 0.18837 0.19138 0.20448 0.21283 0.21336 0.21960 0.23238 0.23794 0.24844 0.25389 0.27758 0.28412 0.28980 0.29811 0.30792 0.31582 0.31978 0.33097 0.33763 0.34274 0.36959 0.37257 0.38736 0.39324 0.40280 0.40531 0.41131 0.41772 0.44017 0.44582 0.46518 0.47623 0.48818 0.52668 0.54727 0.55937 0.59519 0.60465 0.63860 0.68221 0.71134 0.79465 0.82263 0.85186 0.87874 0.90527 0.93550 0.94507 0.97628 0.98204 0.98799 1.00359 1.02452 1.04227 1.06115 1.08983 1.09311 1.10271 1.13503 1.15531 1.17078 1.17403 1.18098 1.19748 1.21290 1.23948 1.25525 1.28527 1.31328 1.32293 1.34748 1.38612 1.43498 1.55324 22.40534 22.51277 22.59171 22.60681 22.63581 22.65125 22.65620 22.66822 22.70348 22.78243 31.56149 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 N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.146804 0.301278 0.132637 -0.753844 -0.710435 -0.697132 -0.664769 -0.685631 -0.725044 0.266751 -0.565676 0.227307 0.210400 0.231672 0.231739 0.226030 0.197821 0.219182 0.204756 0.218559 0.245173 0.218398 0.210242 0.226920 0.216036 0.209797 0.223435 0.219556 0.231559 0.280087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.146804 0.301278 0.132637 -0.084466 -0.054845 -0.054635 0.009044 -0.032878 -0.050495 0.266751 -0.285589 0.00000 -1.61183254e-01 -7.39581752e-03 -2.73944992e-02 1.24281600e+02 -6.50207992e+00 1.12136539e+02 -5.58025999e+00 6.42855372e+00 1.04420798e+02 -25.9563 -8.8072 -0.0009 -0.0006 0.0003 18.2849 65.3080 82.9646 127.2056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.1832 82.8988 127.1722 153.4356 160.1319 172.2976 207.4694 215.3772 246.2037 289.6683 290.9770 316.5294 325.4938 346.4558 363.5620 387.1545 401.4204 418.9441 452.3139 490.7042 499.9156 549.6775 581.1376 612.5954 624.8348 633.7337 718.0934 788.5390 887.7351 899.7903 910.1363 922.7906 941.1059 949.3926 1001.6526 1014.8355 1018.8851 1067.5862 1100.2000 1126.8496 1164.4496 1183.1380 1192.7988 1219.9136 1224.4925 1247.2943 1365.2727 1370.1903 1372.8579 1391.1911 1398.8463 1432.1368 1449.8237 1458.3534 1461.1530 1462.0282 1465.9972 1473.9811 1475.2654 1484.9180 1489.6505 1498.1601 1507.0165 1518.4206 2104.9875 2909.4853 2981.0173 2985.6394 2992.9886 2994.0996 3005.7427 3065.0350 3069.9342 3075.8032 3086.3633 3090.0424 3091.4868 3094.4198 3100.1816 3105.7848 3119.6447 3124.3210 3127.3837 3424.9995 2.4887 2.9371 2.6121 1.9044 1.2704 1.5102 1.2112 1.0970 1.9787 2.5089 2.4262 1.6772 1.8149 2.2173 1.2251 2.1587 2.4957 2.4532 2.1719 2.8556 2.7932 3.7353 4.9063 3.3610 1.2260 1.2422 3.3245 2.6240 2.1787 1.6952 1.6928 1.6340 1.2369 1.9051 1.4028 1.4445 1.3735 3.3418 1.3566 1.7833 2.7821 2.1616 2.4719 2.6508 3.0333 3.5709 1.1938 1.2021 1.1916 1.1913 1.1948 1.1249 1.0561 1.0581 1.0529 1.0497 1.0533 1.0471 1.0497 1.0565 1.0527 1.0520 1.0498 1.0504 6.0554 1.0565 1.0359 1.0360 1.0383 1.0351 1.0354 1.0782 1.0978 1.0983 1.0987 1.0988 1.1002 1.0992 1.0991 1.1009 1.0961 1.0995 1.0965 1.1565 0.0062 0.0119 0.0249 0.0264 0.0192 0.0264 0.0307 0.0300 0.0707 0.1240 0.1210 0.0990 0.1133 0.1568 0.0954 0.1906 0.2369 0.2537 0.2618 0.4051 0.4113 0.6649 0.9763 0.7431 0.2820 0.2939 1.0100 0.9613 1.0116 0.8086 0.8262 0.8198 0.6455 1.0117 0.8292 0.8765 0.8401 2.2441 0.9675 1.3342 2.2226 1.7828 2.0721 2.3243 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