Gaussian 09 GINC-KIMIK2023 CBGUSER 000189108 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.1133999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,7,8,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NNN2CCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s6s7s13;s8s13;s5s6s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28771.inp" -scrdir="/scratch/" chk=000189108.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 000189108 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 R30 R31 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 11 12 9 24 10 25 14 27 17 15 17 28 15 29 30 16 17 10 11 18 12 19 13 20 14 21 15 16 22 23 26 1.4605 1.4471 1.4222 1.0002 1.4273 0.9876 1.4286 0.9802 1.2045 1.3921 1.4904 1.024 1.3874 1.0078 1.0215 1.3293 1.3948 1.5511 1.5577 1.1112 1.5411 1.1137 1.4927 1.115 1.5399 1.11 1.4092 1.4214 1.1034 1.1088 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 10 14 15 15 17 15 15 29 16 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 9 9 13 1 1 1 10 10 14 11 11 15 4 4 4 12 12 22 6 6 7 8 8 13 5 5 6 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 27 17 28 28 29 30 30 17 10 11 18 11 18 18 9 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 15 16 16 12 22 23 22 23 23 7 13 13 13 26 26 6 8 8 111.0105 110.5417 110.8568 110.7706 121.9916 120.9888 116.9664 120.9555 120.0072 114.9822 120.8828 112.6922 108.821 105.0962 104.9791 112.4299 112.942 108.4212 112.8004 103.7969 103.5881 114.4701 113.9169 106.4909 109.9104 103.4342 113.0908 111.7006 111.6286 106.4421 108.4116 104.0428 111.8892 113.1404 112.3207 121.5499 120.2386 118.1343 109.4682 111.1109 103.5877 111.5843 111.8748 108.9501 118.2863 118.2997 123.3703 124.4842 116.7155 118.8002 114.5826 129.2924 116.125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 12 12 12 11 11 11 24 24 24 25 25 25 27 27 27 17 17 28 28 15 15 28 28 29 29 30 30 17 17 16 16 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 9 9 20 20 1 1 1 10 10 10 21 21 21 11 11 16 16 11 11 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 11 11 11 12 12 12 9 9 9 10 10 10 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 9 13 20 10 14 21 10 11 18 9 12 19 12 22 23 7 13 7 13 5 8 5 8 6 13 6 13 13 26 5 6 3 12 19 3 12 19 3 12 19 1 13 20 1 13 20 1 13 20 1 14 21 1 14 21 1 14 21 15 16 15 16 15 16 4 22 23 4 22 23 4 22 23 6 7 6 7 8 26 8 26 5.7359 -117.1006 123.5873 -21.2798 99.2453 -141.0274 10.4009 -105.6072 133.1625 -76.8105 37.3083 161.0927 -76.5512 47.1407 163.9773 175.7556 -1.9216 -1.51 -179.1873 179.8882 -0.0845 -2.7417 177.2856 13.6238 -168.8251 169.8451 -12.6038 1.0154 -178.8862 -179.3935 0.5744 -21.9207 -141.9682 93.4038 96.3644 -23.683 -148.3111 -140.4756 99.4769 -25.1511 132.7593 -106.4231 20.513 11.8886 132.7062 -100.3577 -110.9417 9.8759 136.812 -89.4013 152.3394 24.2552 27.6162 -90.6431 141.2727 152.6018 34.3424 -93.7417 -176.6941 0.0506 64.4488 -118.8065 -62.5252 114.2195 -170.9209 65.6662 -56.6887 -53.8406 -177.2535 60.3915 74.6784 -48.7346 -171.0895 -179.8329 2.6164 3.3563 -174.1945 -179.9198 -0.02 -3.0655 176.8343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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= 8256 NPrTT= 42591 LenC2= 7519 LenP2D= 25231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.49D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00470 0.00518 0.00804 0.00982 0.01115 0.01247 0.01281 0.01463 0.01506 0.01800 0.01866 0.01949 0.02047 0.02146 0.03128 0.03503 0.04171 0.04801 0.04904 0.05046 0.05186 0.05778 0.05893 0.06022 0.06171 0.06646 0.07139 0.07217 0.07769 0.08836 0.11126 0.11610 0.13378 0.14005 0.15108 0.15446 0.15955 0.16000 0.16048 0.16282 0.16555 0.16741 0.17870 0.18843 0.20836 0.21922 0.22624 0.23783 0.24422 0.25130 0.25414 0.25788 0.27093 0.27839 0.28520 0.29952 0.32018 0.32207 0.32487 0.32688 0.32756 0.32942 0.33291 0.33331 0.35251 0.36680 0.39063 0.40455 0.40984 0.42077 0.42383 0.43727 0.43988 0.45566 0.45969 0.46356 0.47474 0.48473 0.49942 0.51323 0.57804 0.63202 0.92339 RFO step: Lambda=-2.60681552D-07. 1 2 3 0.00156621 0.00000137 0.00000000 0.00000112 0.00000023 0.00000023 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 R31 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 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 D76 D77 D78 D79 D80 D81 2.82336 2.82377 2.76511 1.88991 2.79865 1.87689 2.77515 1.87039 2.38209 2.60918 2.75854 1.93722 2.60010 1.92522 1.95629 2.55176 2.63837 2.93248 2.96701 2.08135 2.89550 2.07686 2.86277 2.10205 2.92141 2.09070 2.68014 2.68987 2.09277 2.08297 2.07165 1.89747 1.84847 1.90185 1.91639 2.18551 2.11195 1.98553 2.10304 2.10935 2.06157 2.06593 1.95224 1.95229 1.85988 1.80379 1.94941 1.94856 1.87742 1.96557 1.85321 1.79421 1.99462 1.97937 1.84970 1.94737 1.85566 2.00723 1.87669 1.91935 1.82220 1.93189 1.85874 1.98106 1.94652 1.91767 2.09325 2.15335 2.03384 1.93149 1.96195 1.83771 1.90291 1.94129 1.88782 2.07554 2.04231 2.16530 2.21300 2.02147 2.04869 2.04801 2.20973 2.02544 0.07715 -2.11986 2.07068 -0.46620 1.67169 -2.52764 0.45032 -1.56379 2.58537 -1.50178 0.46279 2.63894 -1.36911 0.76323 2.81468 3.13930 0.00563 -0.02462 3.12489 3.12516 -0.01725 0.00448 -3.13793 -0.01071 3.12236 2.98262 -0.16749 0.01623 -3.11802 -3.13625 0.00625 -0.63276 -2.71064 1.42000 1.47026 -0.60762 -2.76016 -2.71577 1.48953 -0.66301 2.43730 -1.68594 0.45827 0.33431 2.49425 -1.64472 -1.76342 0.39652 2.54074 -1.35073 2.82708 0.64966 0.66455 -1.44083 2.66494 2.82723 0.72185 -1.45557 -3.12056 -0.06146 1.05535 -2.16873 -1.06587 1.99324 3.12486 0.95833 -1.12196 -1.11602 3.00063 0.92034 1.07686 -1.08967 3.11322 3.08000 -0.05323 0.01539 -3.11784 -3.08957 0.04457 -0.02787 3.10627 0.00000 -0.00001 0.00001 0.00003 0.00004 -0.00002 0.00004 -0.00001 0.00013 -0.00002 0.00003 -0.00001 -0.00012 0.00000 0.00002 0.00007 -0.00005 0.00003 0.00004 0.00000 0.00002 0.00001 0.00005 -0.00003 0.00004 -0.00004 0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00006 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00004 0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 0.00002 0.00002 0.00003 0.00001 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00013 -0.00006 0.00007 0.00005 -0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00010 0.00001 -0.00007 0.00007 -0.00002 0.00004 0.00002 0.00003 0.00004 -0.00003 0.00007 0.00000 0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00007 0.00011 0.00007 0.00003 0.00000 0.00005 -0.00004 -0.00003 0.00008 -0.00011 0.00001 0.00004 -0.00028 0.00029 0.00013 -0.00024 0.00004 -0.00002 0.00025 -0.00007 0.00004 0.00003 -0.00020 0.00002 0.00010 -0.00013 -0.00009 0.00000 0.00008 0.00007 -0.00006 0.00001 -0.00017 0.00010 0.00005 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-0.00085 -0.00093 -0.00103 -0.00132 -0.00276 -0.00239 -0.00297 -0.00199 -0.00184 -0.00190 0.00002 -0.00064 0.00024 -0.00042 -0.00020 0.00005 -0.00041 -0.00016 0.00125 0.00196 0.00053 0.00124 0.00003 0.00047 0.00055 0.00026 0.00240 0.00188 0.00231 0.00214 0.00162 0.00205 0.00242 0.00190 0.00233 -0.00165 -0.00135 -0.00153 -0.00170 -0.00139 -0.00157 -0.00145 -0.00115 -0.00133 -0.00106 -0.00117 -0.00089 -0.00080 -0.00091 -0.00063 -0.00068 -0.00079 -0.00051 0.00102 0.00053 0.00068 0.00020 0.00099 0.00050 0.00089 0.00074 0.00089 0.00109 0.00094 0.00108 0.00110 0.00095 0.00110 0.00042 -0.00028 0.00087 0.00017 -0.00015 -0.00059 -0.00062 -0.00107 2.82314 2.82364 2.76518 1.89004 2.79894 1.87685 2.77523 1.87038 2.38215 2.60908 2.75869 1.93721 2.59994 1.92524 1.95625 2.55185 2.63820 2.93271 2.96725 2.08135 2.89554 2.07689 2.86281 2.10189 2.92159 2.09060 2.68030 2.68976 2.09271 2.08295 2.07169 1.89739 1.84787 1.90215 1.91630 2.18555 2.11212 1.98533 2.10301 2.10934 2.06152 2.06588 1.95232 1.95192 1.86006 1.80401 1.94896 1.94888 1.87742 1.96596 1.85301 1.79435 1.99489 1.97882 1.84995 1.94756 1.85551 2.00703 1.87653 1.91940 1.82255 1.93203 1.85856 1.98052 1.94692 1.91754 2.09315 2.15343 2.03382 1.93160 1.96200 1.83771 1.90294 1.94117 1.88775 2.07570 2.04225 2.16521 2.21306 2.02141 2.04868 2.04797 2.20975 2.02547 0.07836 -2.11869 2.07176 -0.46650 1.67103 -2.52849 0.44939 -1.56482 2.58405 -1.50455 0.46040 2.63597 -1.37109 0.76140 2.81278 3.13932 0.00499 -0.02438 3.12447 3.12496 -0.01719 0.00407 -3.13808 -0.00947 3.12432 2.98315 -0.16625 0.01626 -3.11755 -3.13570 0.00651 -0.63036 -2.70876 1.42231 1.47240 -0.60600 -2.75811 -2.71336 1.49143 -0.66068 2.43565 -1.68729 0.45675 0.33262 2.49286 -1.64629 -1.76487 0.39537 2.53941 -1.35179 2.82591 0.64877 0.66375 -1.44174 2.66431 2.82655 0.72106 -1.45608 -3.11954 -0.06093 1.05603 -2.16854 -1.06488 1.99374 3.12575 0.95907 -1.12107 -1.11493 3.00157 0.92143 1.07796 -1.08872 3.11432 3.08042 -0.05350 0.01626 -3.11767 -3.08972 0.04398 -0.02850 3.10520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000026 0.009471 0.001566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.921237e-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 R31 1 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 11 12 9 24 10 25 14 27 17 15 17 28 15 29 30 16 17 10 11 18 12 19 13 20 14 21 15 16 22 23 26 1.4941 1.4943 1.4632 1.0001 1.481 0.9932 1.4685 0.9898 1.2605 1.3807 1.4598 1.0251 1.3759 1.0188 1.0352 1.3503 1.3962 1.5518 1.5701 1.1014 1.5322 1.099 1.5149 1.1124 1.5459 1.1063 1.4183 1.4234 1.1074 1.1023 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-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 11 9 10 14 15 15 17 15 15 29 16 2 2 2 10 10 11 3 3 3 9 9 12 1 1 1 9 9 13 1 1 1 10 10 14 11 11 15 4 4 4 12 12 22 6 6 7 8 8 13 5 5 6 1 2 3 4 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 24 25 27 17 28 28 29 30 30 17 10 11 18 11 18 18 9 12 19 12 19 19 9 13 20 13 20 20 10 14 21 14 21 21 15 16 16 12 22 23 22 23 23 7 13 13 13 26 26 6 8 8 108.7168 105.9093 108.9677 109.8012 125.2207 121.0061 113.7623 120.4955 120.8566 118.1194 118.369 111.8549 111.8578 106.563 103.3498 111.6931 111.6441 107.5683 112.6189 106.181 102.8006 114.2834 113.4095 105.9798 111.576 106.3215 115.0059 107.5264 109.9704 104.4042 110.6891 106.4978 113.5066 111.5275 109.8746 119.9342 123.3777 116.5304 110.6662 112.4115 105.2929 109.0289 111.228 108.1641 118.9198 117.016 124.0625 126.7954 115.8219 117.3815 117.3423 126.6083 116.0494 -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 = 0.0001|-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 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 D76 D77 D78 D79 D80 12 12 12 11 11 11 24 24 24 25 25 25 27 27 27 17 17 28 28 15 15 28 28 29 29 30 30 17 17 16 16 2 2 2 11 11 11 18 18 18 2 2 2 10 10 10 18 18 18 3 3 3 9 9 9 19 19 19 1 1 9 9 20 20 1 1 1 10 10 10 21 21 21 11 11 16 16 11 11 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 11 11 11 12 12 12 9 9 9 10 10 10 14 14 14 15 15 15 15 17 17 17 17 15 15 15 15 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 9 13 20 10 14 21 10 11 18 9 12 19 12 22 23 7 13 7 13 5 8 5 8 6 13 6 13 13 26 5 6 3 12 19 3 12 19 3 12 19 1 13 20 1 13 20 1 13 20 1 14 21 1 14 21 1 14 21 15 16 15 16 15 16 4 22 23 4 22 23 4 22 23 6 7 6 7 8 26 8 4.4201 -121.4588 118.6412 -26.7113 95.7806 -144.8229 25.8015 -89.5986 148.1308 -86.0459 26.5157 151.2001 -78.4441 43.7301 161.2693 179.8689 0.3227 -1.4108 179.043 179.0584 -0.9883 0.2568 -179.7899 -0.6138 178.8982 170.8918 -9.5963 0.93 -178.6491 -179.6939 0.3578 -36.2545 -155.3085 81.3602 84.24 -34.814 -158.1453 -155.6024 85.3437 -37.9876 139.6472 -96.5974 26.2571 19.1546 142.9101 -94.2354 -101.0365 22.719 145.5735 -77.3909 161.9797 37.2225 38.0761 -82.5533 152.6895 161.9884 41.359 -83.3982 -178.795 -3.5214 60.4672 -124.2592 -61.0696 114.204 179.0415 54.908 -64.2836 -63.9431 171.9235 52.7319 61.6996 -62.4338 178.3746 176.4709 -3.0496 0.8815 -178.639 -177.0194 2.5539 -1.597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.1133999999999 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,7,8,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NNN2CCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s6s7s13;s8s13;s5s6s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.499079 0.000000 3.144688 2.601052 0.000000 3.669889 5.154545 3.972103 0.000000 6.168644 7.043679 8.596856 7.774270 0.000000 4.813936 4.922443 6.782183 6.835436 2.272769 0.000000 4.385642 3.021784 5.350703 6.691036 4.657621 2.386063 0.000000 4.031865 5.777391 6.773908 5.811982 2.350342 2.448973 4.227665 0.000000 2.418923 1.422214 2.417144 3.897333 6.329075 4.451596 3.205083 4.778120 0.000000 2.394134 2.476044 1.427349 2.880506 7.458935 5.799432 4.744288 5.622184 1.551132 0.000000 1.460484 2.424607 3.214529 4.380305 5.538944 3.789878 2.956111 3.774921 1.557744 2.466094 0.000000 1.447147 3.622554 2.473325 2.424562 7.072459 5.746556 5.211225 4.946463 2.429892 1.541140 2.396417 0.000000 2.417887 3.393139 4.626830 4.935752 4.046535 2.405005 2.462023 2.434530 2.545343 3.659821 1.492742 3.422137 0.000000 2.423475 4.620757 3.771450 1.428574 6.686447 5.755893 5.756478 4.576330 3.242223 2.552636 3.266689 1.539907 3.729468 0.000000 3.749622 3.580253 5.460116 6.040007 3.553506 1.392120 1.387374 2.842997 3.175307 4.585361 2.532902 4.676775 1.409228 4.965466 0.000000 2.709808 4.701222 5.489552 4.876525 3.516016 2.740540 3.726046 1.329329 3.634064 4.390964 2.526970 3.688257 1.421364 3.556431 2.428006 0.000000 4.977892 5.948662 7.415286 6.769660 1.204465 1.490371 3.772427 1.394825 5.185216 6.298795 4.340828 5.907268 2.850206 5.626793 2.521431 2.369829 0.000000 3.133519 2.020059 3.304688 3.875908 5.858866 4.061775 3.089820 4.546364 1.111200 2.226225 2.238478 3.044364 2.607967 3.360917 2.974248 3.606440 4.798305 0.000000 3.352998 3.076723 2.008912 2.459658 7.937755 6.363316 5.388378 6.192709 2.253289 1.113658 3.423479 2.237624 4.414554 2.695187 5.241798 5.060820 6.833262 2.476632 0.000000 2.032938 2.484418 3.371947 5.318031 6.043343 4.185126 2.980823 4.418502 2.225794 3.081878 1.114977 3.103610 2.167578 4.220678 2.888468 3.238563 4.874645 3.072684 4.134015 0.000000 2.026261 4.340204 2.593738 2.842417 7.988640 6.714207 6.119551 5.775021 3.346607 2.225215 3.212329 1.109951 4.337048 2.213956 5.627964 4.513404 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6.630025 2.240247 1.099026 3.431832 2.212165 4.584435 2.750509 5.353432 5.410388 7.196050 2.499457 0.000000 2.098487 2.527314 3.051903 5.430253 6.073833 4.119274 2.965299 4.459601 2.180453 2.960442 1.112359 3.133280 2.164106 4.260190 2.851960 3.270492 4.853724 3.050691 4.005441 0.000000 2.096620 4.497068 2.641289 2.751411 8.269366 6.828465 6.145070 6.058253 3.365157 2.194503 3.288766 1.106350 4.462664 2.185604 5.724209 4.762622 7.042760 3.944559 2.734526 3.766516 0.000000 2.701193 5.452820 4.669973 2.150152 6.981527 6.109557 6.235890 4.768285 3.999680 3.510596 3.748166 2.175496 4.106683 1.107444 5.398745 3.783448 5.903783 3.950496 3.812985 4.683624 2.526487 0.000000 2.806948 4.267519 4.238218 2.055596 6.354359 5.172083 5.045210 4.465922 2.857919 2.795641 3.124106 2.199751 3.381531 1.102258 4.390569 3.493199 5.264646 2.426947 2.924797 4.203074 3.108577 1.789547 0.000000 3.770609 1.000095 2.049399 5.402637 7.902057 5.677457 3.651388 6.559472 1.985827 2.421691 2.901752 3.726943 4.084021 4.839953 4.310830 5.397384 6.732134 2.823507 2.929201 2.676441 4.311182 5.715399 4.742075 0.000000 2.664992 3.177324 0.993205 4.609976 8.552933 6.655860 5.263039 6.650150 2.835879 2.033705 2.932692 2.496428 4.442318 4.017359 5.335865 5.312168 7.296442 3.866012 2.861162 2.715008 2.428333 4.624663 4.497842 2.563300 0.000000 2.434122 5.183003 5.395761 4.865559 4.440539 3.777709 4.612154 2.077210 3.981250 4.479119 2.776839 3.478664 2.159460 3.413665 3.403815 1.096271 3.333634 4.037753 5.275538 3.494174 4.131147 3.025160 3.245586 5.657359 5.074212 0.000000 4.141503 5.957969 4.565968 0.989765 9.077578 7.949401 7.558983 6.977228 4.705277 3.588924 5.105687 2.817736 5.878398 2.030033 7.046563 5.920436 7.979475 4.678062 3.282259 5.931278 2.696758 2.343679 2.874059 5.995032 4.809613 5.277958 0.000000 5.818095 5.305409 7.409765 8.039005 2.458517 1.025131 2.594811 3.314702 5.176754 6.655246 4.631731 6.758618 3.332640 6.844537 2.101315 3.704048 2.094696 4.853299 7.286094 4.869038 7.755245 7.076807 6.029649 6.175502 7.423281 4.799900 8.841872 0.000000 5.439940 3.561039 6.034060 7.668932 4.765447 2.581901 1.018780 4.808118 4.045136 5.581456 3.968817 6.184821 3.381572 6.642336 2.086565 4.503068 4.041486 3.945857 6.162696 3.920192 7.153875 7.187055 5.926808 4.373487 6.190545 5.474632 8.495869 2.382141 0.000000 4.118947 1.841919 4.280843 6.332008 5.637668 3.316581 1.035226 4.893215 2.451191 3.926217 2.637490 4.698952 2.721738 5.379042 2.103792 4.117478 4.612034 2.654177 4.550660 2.558445 5.614530 6.049126 4.832432 2.646237 4.491078 4.850114 7.107008 3.619550 1.761748 0.000000 0.7899805 0.2883460 0.2348102 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= 191 191 191 191 191 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= 8256 NPrTT= 42591 LenC2= 7490 LenP2D= 25015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.45D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -889.687583601248 -889.770939639335 -0.083356038087 -889.851542792493 -0.080603153158 -889.273082111158 0.578460681335 -889.975720757775 -0.702638646617 -890.016887094726 -0.041166336951 -890.020141753133 -0.003254658407 -890.020252625018 -0.000110871884 -890.020298636873 -0.000046011855 -890.020301524279 -0.000002887406 -890.020148923622 0.000152600656 -890.020149132945 -0.000000209323 -890.020149314562 -0.000000181617 -890.020149507830 -0.000000193268 -890.020149536008 -0.000000028178 -890.020149536551 -0.000000000543 -890.020149536879 -0.000000000328 -890.020149536902 -0.000000000022 -890.020149536906 -0.000000000004 -890.020149537 19 8.867870639403e+02 -4.683013215966e+03 1.607019432592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51525833e+00 2.09667035e+00 -3.03916368e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003351955 -0.002937673 -0.020890595 0.001769922 0.032410062 0.002283325 0.021343949 0.019528468 -0.013173422 0.015313540 -0.005380193 0.022363642 -0.074666853 -0.028924820 0.016960404 0.025827993 -0.004501519 -0.009998799 0.006840556 -0.009430722 0.000526669 -0.018398075 -0.013155583 0.002206359 -0.008822256 -0.004952250 0.005661758 -0.000702191 -0.014013175 0.014695452 0.000446577 0.001729355 -0.004602534 0.000159407 -0.006844895 0.004948282 -0.004685241 -0.005233784 -0.003130527 -0.006893394 0.001146558 0.001027925 -0.011579047 0.007815151 0.002632424 0.003799873 0.005272975 0.000534121 0.063419381 0.033028843 -0.011678588 0.001746419 -0.006749967 -0.006232495 -0.008236226 -0.002505267 -0.007489843 -0.001214434 0.005609084 0.008496259 0.004502975 -0.001261514 0.008654171 -0.003816807 0.000266591 -0.004918997 0.000257835 0.001466122 -0.007244863 -0.001243140 -0.004423118 0.001483919 0.000904775 -0.001354673 -0.004801219 -0.004808857 0.005646094 0.002061142 0.006751683 -0.003773862 -0.001703474 -0.001808435 -0.002568385 -0.000053295 -0.009863993 0.004530315 0.003186765 0.007006018 -0.000438219 -0.001803965 0.074666853 0.014356059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.042263953621 -890.042281257969 -0.000017304349 -890.042279447359 0.000001810611 -890.042281883074 -0.000002435715 -890.042281962040 -0.000000078966 -890.042281975697 -0.000000013657 -890.042281977689 -0.000000001993 -890.042281977923 -0.000000000234 -890.042281977970 -0.000000000047 -890.042281977960 0.000000000010 -890.042281978 10 8.861194673929e+02 -4.649419444867e+03 1.590459543651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809501 -18.801295 -18.799082 -18.789289 -18.721008 -14.057314 -14.042861 -13.983079 -10.023960 -10.012371 -9.991031 -9.988435 -9.987625 -9.986993 -9.972948 -9.945801 -9.922874 -0.996161 -0.964608 -0.957874 -0.955175 -0.953173 -0.908737 -0.849472 -0.817780 -0.747282 -0.739322 -0.694190 -0.642283 -0.615140 -0.597479 -0.581475 -0.567711 -0.535507 -0.514028 -0.506384 -0.496320 -0.479366 -0.475794 -0.456741 -0.449482 -0.437817 -0.425756 -0.420605 -0.406491 -0.394613 -0.388786 -0.374772 -0.366405 -0.342858 -0.339956 -0.336260 -0.325492 -0.313998 -0.303075 -0.288204 -0.279885 -0.266057 -0.255280 -0.247887 -0.235238 -0.206396 -0.196909 -0.188211 -0.069344 -0.023963 -0.012918 -0.009152 0.020577 0.031389 0.049803 0.062610 0.066072 0.074120 0.082142 0.086887 0.095252 0.101245 0.110737 0.115649 0.124601 0.139239 0.150280 0.154913 0.163929 0.169220 0.178523 0.186322 0.193116 0.204486 0.213621 0.221235 0.227023 0.244025 0.248478 0.263827 0.271188 0.286115 0.296501 0.301384 0.306245 0.313715 0.325287 0.330875 0.333462 0.344256 0.350377 0.358613 0.361854 0.370425 0.385649 0.399563 0.403424 0.410624 0.416561 0.426871 0.436778 0.458605 0.480362 0.495926 0.509333 0.525846 0.535302 0.541820 0.552396 0.567828 0.582066 0.605560 0.612316 0.625120 0.630088 0.642047 0.676664 0.690079 0.701322 0.736626 0.755821 0.763300 0.779400 0.795584 0.797328 0.816167 0.819003 0.836552 0.856128 0.863760 0.870446 0.875905 0.888566 0.916863 0.942258 0.959360 0.966575 0.978183 0.985737 1.003735 1.006463 1.011265 1.034655 1.039081 1.061659 1.069566 1.088801 1.124974 1.138183 1.175871 1.219158 1.246846 1.252317 1.285742 1.339124 1.414082 1.445040 1.510243 1.629564 1.671566 1.699803 1.731492 1.768171 22.313036 22.420053 22.429906 22.510701 22.573062 22.579392 22.591168 22.623452 22.699343 31.423325 31.500000 31.547039 41.448965 41.477936 41.498772 41.538043 41.560091 29.118298 29.117965 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1.989603 1.949505 2.262277 2.002636 1.995705 2.300479 1.772449 1.852461 1.990960 2.437722 2.849158 2.295241 2.656446 2.902048 2.417174 1.902574 2.132714 2.337776 2.277095 2.314305 2.455883 2.215471 2.131260 2.552751 2.658487 2.719880 2.817107 2.761731 2.649283 2.739204 2.780860 3.014624 2.872138 2.813318 2.627290 2.773864 2.893720 2.855592 2.868361 2.872526 2.994439 2.756593 2.666109 2.746126 2.927130 2.786626 3.084885 2.808469 2.896016 2.855173 2.812861 2.870294 2.834591 2.864638 2.944509 2.836849 2.943129 3.154213 3.142295 3.414943 3.527845 3.525719 3.925710 4.683037 5.052303 4.879155 4.892272 5.333516 57.409729 57.413153 57.400757 57.407421 57.384314 57.402608 57.397132 57.385519 57.388630 80.073272 80.072913 80.069633 105.851689 105.847888 105.845744 105.841634 105.846027 8.861194673929D+02 PT2674.900S 2017-10-24T19:11:54.000+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 O O O O O N N N C C C C C C C C C H H H H H H H H H 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85928 0.94779 0.92954 1.05961 1.15481 1.17583 0.27750 0.34852 0.38721 1.13230 0.85953 0.93671 0.92318 1.17424 0.99062 1.28760 0.41586 0.28738 0.48017 1.13235 0.85946 0.94399 0.92303 1.25722 1.18601 0.99133 0.49236 0.45388 0.22868 1.13237 0.85949 0.94746 0.90859 1.03013 1.25848 1.14463 0.26981 0.45817 0.42341 1.13252 0.85920 0.97467 0.84872 1.03203 1.27585 1.07103 0.22950 0.43409 0.38862 1.15920 0.83106 0.83031 0.74392 0.97832 1.00262 1.12884 0.11900 0.22365 0.43541 1.15905 0.83132 0.81600 0.76405 1.02523 0.96508 1.16546 0.27540 0.18761 0.48907 1.15978 0.83029 0.88923 0.74626 0.92020 1.10212 0.90182 -0.09540 0.27952 0.27529 1.17445 0.81402 0.74166 0.55936 0.89885 0.71368 0.93627 0.07423 0.06214 0.19515 1.17444 0.81400 0.74445 0.57521 0.86616 0.81658 0.86878 0.11736 0.02578 0.15271 1.17445 0.81392 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-0.169798 -0.155478 -0.210127 -0.172755 0.234976 -0.364277 0.314941 -0.390794 0.001513 0.285259 0.301743 0.243833 0.256620 0.227836 0.238423 0.380362 0.376101 0.257623 0.348406 0.321120 0.313198 0.408144 0.00000 2.79094182e+00 1.94157796e+00 -1.52140890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0939 4.9350 -0.3867 8.6502 -123.2635 -93.3296 -103.4710 -30.9067 -11.2154 0.2233 -16.5755 13.3585 3.2170 -30.9067 -11.2154 0.2233 190.7931 15.2704 -10.1999 25.5075 53.8455 -9.5981 -4.0233 14.5571 -3.3125 -3.2940 -4784.6672 -1212.3888 -413.1488 -583.2276 -162.9285 -195.3688 9.8843 -138.2576 7.5925 -815.4786 -730.6455 -317.2077 29.2889 -91.0458 36.4642 0 -890.042282 3.628E-9 4.599E-5 -12.3234554,9.9316861,2.3917693,-22.9783442,-8.3383665,0.1660523 C01 [X(C9H13N3O5)] 2.7909418 1.941578 -0.1521409 @ 0.000030440 0.000008239 -0.000022900 -0.000018709 0.000025346 -0.000021688 -0.000003994 0.000028417 -0.000000801 0.000050473 0.000018316 0.000013427 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AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,7,8,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NNN2CCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s6s7s13;s8s13;s5s6s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000189108 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.1133999999999 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,7,8,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NNN2CCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s6s7s13;s8s13;s5s6s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29452.inp" -scrdir="/scratch/" chk=000189108-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 000189108 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000295 0.000066 0.060497 0.019884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.878521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.7981875879 196 460 196 64 64 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 0 230.1133999999999 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,7,8,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NNN2CCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s6s7s13;s8s13;s5s6s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.641671 0.000000 3.036133 2.686052 0.000000 3.795056 5.245191 4.251278 0.000000 6.346622 7.068529 8.673998 8.386847 0.000000 4.869646 4.835529 6.694121 7.186720 2.325985 0.000000 4.423902 2.825121 5.142590 6.764450 4.696593 2.374218 0.000000 4.198155 5.859068 6.865052 6.399212 2.374299 2.422846 4.245878 0.000000 2.447231 1.463233 2.447198 3.979744 6.491576 4.484569 3.116909 4.936569 0.000000 2.391592 2.497936 1.480980 3.053473 7.736509 5.889425 4.647183 5.901604 1.551804 0.000000 1.494058 2.513334 3.077373 4.525035 5.636279 3.782579 2.950657 3.860043 1.570077 2.449157 0.000000 1.494277 3.701100 2.507292 2.479723 7.358858 5.851373 5.183908 5.240746 2.410279 1.532234 2.428554 0.000000 2.488335 3.427652 4.565979 5.217616 4.122647 2.386814 2.467912 2.480327 2.602107 3.751024 1.514912 3.531677 0.000000 2.501016 4.580224 3.867087 1.468543 7.114470 5.932501 5.695727 5.026692 3.155453 2.574344 3.294851 1.545943 3.874736 0.000000 3.813103 3.498913 5.344494 6.289666 3.617890 1.380719 1.375915 2.872032 3.184658 4.622934 2.539827 4.746916 1.418268 5.060383 0.000000 2.855589 4.785026 5.543088 5.359775 3.552666 2.681668 3.715180 1.350334 3.756784 4.617742 2.587225 3.943341 1.423417 3.932124 2.416832 0.000000 5.101436 5.929592 7.425723 7.294543 1.260548 1.459758 3.753045 1.396165 5.285755 6.504807 4.380983 6.129958 2.867722 5.982342 2.522318 2.358869 0.000000 3.061839 2.067119 3.385438 3.806945 6.103793 4.210299 3.116575 4.715446 1.101402 2.210139 2.225734 2.883438 2.680874 3.074518 3.083143 3.702457 4.969868 0.000000 3.371437 2.988967 2.075648 2.688791 8.388576 6.572768 5.299987 6.630025 2.240247 1.099026 3.431832 2.212165 4.584435 2.750508 5.353432 5.410387 7.196050 2.499456 0.000000 2.098487 2.527313 3.051903 5.430253 6.073833 4.119274 2.965299 4.459602 2.180453 2.960442 1.112359 3.133281 2.164107 4.260190 2.851959 3.270493 4.853724 3.050691 4.005441 0.000000 2.096620 4.497068 2.641288 2.751411 8.269366 6.828465 6.145071 6.058254 3.365157 2.194503 3.288766 1.106350 4.462665 2.185603 5.724209 4.762622 7.042761 3.944559 2.734526 3.766517 0.000000 2.701193 5.452819 4.669973 2.150151 6.981527 6.109556 6.235890 4.768286 3.999679 3.510595 3.748165 2.175496 4.106683 1.107445 5.398745 3.783447 5.903783 3.950496 3.812984 4.683624 2.526487 0.000000 2.806948 4.267518 4.238218 2.055596 6.354359 5.172082 5.045209 4.465922 2.857919 2.795641 3.124105 2.199750 3.381531 1.102258 4.390568 3.493198 5.264646 2.426947 2.924796 4.203074 3.108576 1.789547 0.000000 3.770608 1.000096 2.049399 5.402636 7.902057 5.677457 3.651389 6.559473 1.985827 2.421690 2.901753 3.726942 4.084022 4.839952 4.310831 5.397384 6.732134 2.823507 2.929201 2.676441 4.311182 5.715398 4.742075 0.000000 2.664992 3.177325 0.993205 4.609976 8.552933 6.655859 5.263040 6.650150 2.835880 2.033706 2.932692 2.496428 4.442318 4.017359 5.335865 5.312168 7.296442 3.866012 2.861163 2.715009 2.428333 4.624663 4.497842 2.563300 0.000000 2.434122 5.183003 5.395760 4.865558 4.440539 3.777709 4.612154 2.077211 3.981250 4.479119 2.776839 3.478664 2.159460 3.413665 3.403815 1.096271 3.333635 4.037753 5.275538 3.494174 4.131147 3.025160 3.245586 5.657358 5.074212 0.000000 4.141503 5.957969 4.565967 0.989766 9.077577 7.949400 7.558983 6.977228 4.705277 3.588924 5.105686 2.817735 5.878399 2.030033 7.046563 5.920436 7.979475 4.678062 3.282259 5.931278 2.696758 2.343678 2.874059 5.995032 4.809612 5.277957 0.000000 5.818095 5.305408 7.409765 8.039004 2.458517 1.025131 2.594810 3.314702 5.176754 6.655246 4.631731 6.758618 3.332639 6.844536 2.101315 3.704049 2.094696 4.853299 7.286093 4.869038 7.755245 7.076807 6.029649 6.175503 7.423282 4.799900 8.841872 0.000000 5.439940 3.561039 6.034060 7.668932 4.765447 2.581901 1.018780 4.808118 4.045136 5.581456 3.968818 6.184821 3.381572 6.642335 2.086566 4.503069 4.041486 3.945856 6.162696 3.920192 7.153875 7.187054 5.926808 4.373488 6.190546 5.474633 8.495869 2.382141 0.000000 4.118947 1.841919 4.280844 6.332008 5.637668 3.316581 1.035226 4.893215 2.451191 3.926217 2.637491 4.698952 2.721738 5.379042 2.103793 4.117478 4.612034 2.654177 4.550660 2.558444 5.614530 6.049126 4.832432 2.646238 4.491078 4.850115 7.107008 3.619549 1.761748 0.000000 C9H13N3O5 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 0 230.1133999999999 AuxInfo=1/0/N:16,14,13,12,10,9,11,15,17,7,8,6,4,3,2,5,1/CRV:1.3,3.3,8.3,9.3,11.2,16.1/rA:30OOOOO1NNN2CCCCC3CC3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s2;s3s9;s1s9;s1s10;s11;s4s12;s6s7s13;s8s13;s5s6s8;s9;s10;s11;s12;s14;s14;s2;s3;s16;s4;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7899806 0.2883460 0.2348103 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= 8256 NPrTT= 42591 LenC2= 7490 LenP2D= 25015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.45D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -889.718925701088 -889.684971514168 0.033954186920 -889.494192190458 0.190779323710 -889.728524341114 -0.234332150656 -890.008290611981 -0.279766270867 -890.033741673776 -0.025451061795 -890.040792253989 -0.007050580212 -890.041931987458 -0.001139733469 -890.042276153899 -0.000344166442 -890.042330697940 -0.000054544041 -890.042334850370 -0.000004152430 -890.042233865072 0.000100985298 -890.042233922175 -0.000000057103 -890.042234185385 -0.000000263210 -890.042234271474 -0.000000086089 -890.042234310328 -0.000000038854 -890.042234311576 -0.000000001248 -890.042234311702 -0.000000000126 -890.042234311690 0.000000000013 -890.042234311715 -0.000000000026 -890.042234312 20 8.861197259117e+02 -4.649419881890e+03 1.590459734078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202022. 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= 19306 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= 9.08D-15 1.08D-09 XBig12= 2.98D+02 1.06D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 1.37D+02 1.91D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.67D-01 8.70D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 3.98D-04 2.31D-03. 73 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 5.10D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 4.87D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 1.32D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 443 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.170 -7.988 140.707 -10.458 -9.044 88.273 312.623 -37.771 283.138 -28.132 -31.253 157.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1898.800S 2017-10-24T19:19:58.000+02:00 -18.80949 -18.80129 -18.79908 -18.78929 -18.72101 -14.05732 -14.04286 -13.98308 -10.02396 -10.01237 -9.99103 -9.98843 -9.98762 -9.98699 -9.97295 -9.94579 -9.92287 -0.99616 -0.96461 -0.95787 -0.95518 -0.95317 -0.90874 -0.84947 -0.81778 -0.74728 -0.73932 -0.69419 -0.64228 -0.61514 -0.59748 -0.58147 -0.56771 -0.53551 -0.51402 -0.50638 -0.49632 -0.47936 -0.47579 -0.45674 -0.44948 -0.43781 -0.42576 -0.42061 -0.40649 -0.39461 -0.38879 -0.37477 -0.36641 -0.34285 -0.33996 -0.33626 -0.32549 -0.31400 -0.30308 -0.28820 -0.27988 -0.26606 -0.25528 -0.24789 -0.23524 -0.20640 -0.19691 -0.18821 -0.06934 -0.02396 -0.01291 -0.00915 0.02058 0.03139 0.04981 0.06262 0.06608 0.07412 0.08214 0.08689 0.09525 0.10125 0.11074 0.11565 0.12461 0.13924 0.15028 0.15492 0.16394 0.16923 0.17853 0.18632 0.19311 0.20449 0.21362 0.22122 0.22703 0.24403 0.24849 0.26383 0.27119 0.28612 0.29653 0.30139 0.30625 0.31373 0.32530 0.33088 0.33347 0.34426 0.35039 0.35864 0.36186 0.37043 0.38567 0.39958 0.40343 0.41062 0.41659 0.42688 0.43680 0.45862 0.48037 0.49595 0.50935 0.52586 0.53530 0.54183 0.55241 0.56784 0.58209 0.60556 0.61233 0.62514 0.63010 0.64205 0.67667 0.69008 0.70134 0.73662 0.75582 0.76330 0.77940 0.79559 0.79733 0.81616 0.81901 0.83655 0.85614 0.86376 0.87045 0.87591 0.88857 0.91687 0.94226 0.95935 0.96657 0.97819 0.98574 1.00374 1.00647 1.01126 1.03466 1.03908 1.06166 1.06957 1.08881 1.12497 1.13819 1.17589 1.21916 1.24685 1.25232 1.28574 1.33911 1.41409 1.44505 1.51026 1.62956 1.67157 1.69980 1.73150 1.76818 22.31304 22.42006 22.42991 22.51070 22.57307 22.57940 22.59117 22.62346 22.69935 31.42332 31.50000 31.54704 41.44896 41.47794 41.49877 41.53805 41.56009 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 O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.272606 -0.487588 -0.468332 -0.432559 -0.246222 -0.452304 -0.678283 -0.009120 -0.169793 -0.155454 -0.210093 -0.172491 0.235048 -0.364405 0.314873 -0.390726 0.001542 0.285238 0.301723 0.243813 0.256560 0.227847 0.238435 0.380360 0.376085 0.257576 0.348406 0.321121 0.313203 0.408147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N N C C C C C C C C C -0.272606 -0.107228 -0.092248 -0.084154 -0.246222 -0.131182 0.043067 -0.009120 0.115444 0.146269 0.033720 0.084068 0.235048 0.101876 0.314873 -0.133150 0.001542 0.00000 -2.77018392e+00 1.96110713e+00 2.48972486e-01 1.78170461e+02 -7.98826215e+00 1.40706968e+02 -1.04578850e+01 -9.04395382e+00 8.82725297e+01 -3.4413 0.0003 0.0005 0.0008 8.0977 13.4027 30.9831 46.9838 76.8509 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 30.8552 46.9114 76.8445 89.1777 110.5422 154.7250 182.8915 196.2441 196.6962 226.7403 259.2686 282.9026 290.5560 317.1482 370.3680 372.8291 377.1024 419.7138 433.5583 442.8588 470.5559 506.4062 540.4413 562.6009 595.6636 628.8913 666.5000 673.1098 699.6478 724.3593 762.4228 764.3898 795.5045 821.4347 837.1181 869.7953 895.0328 904.2524 958.1031 961.7772 968.0850 993.6544 1021.1866 1033.1895 1038.1830 1055.5352 1079.9072 1103.9772 1142.1521 1198.6279 1209.7247 1213.4219 1229.3292 1264.1315 1274.6820 1295.2647 1307.7057 1321.8530 1323.7585 1343.2555 1347.9498 1361.3841 1365.4901 1372.7876 1385.3807 1446.9655 1474.1808 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