Gaussian 09 GINC-KIMIK2026 CBGUSER 000261585 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,3,4,7,2,1/E:(2,3)(4,5)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24619.inp" -scrdir="/scratch/" chk=000261585.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 000261585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 7 8 20 3 4 7 9 5 10 11 6 12 13 6 14 15 16 17 18 19 21 22 23 1.4966 1.4897 1.0262 1.5458 1.5443 1.5397 1.1152 1.5392 1.1038 1.1004 1.539 1.1013 1.1046 1.5423 1.1019 1.1033 1.1027 1.1024 1.1114 1.1131 1.1024 1.0998 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 1 1 1 2 2 18 1 1 1 21 21 22 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 8 20 20 4 7 9 7 9 9 5 10 11 10 11 11 6 12 13 12 13 13 6 14 15 14 15 15 5 16 17 16 17 17 2 18 19 18 19 19 21 22 23 22 23 23 111.4666 109.5015 108.9341 105.3294 111.5758 108.7287 113.049 108.8152 109.1934 105.8255 110.9614 111.5954 110.2067 111.7889 106.5342 106.5781 111.0953 110.6324 112.0959 110.9086 105.6066 107.0891 111.0747 110.625 111.2648 110.4788 106.3577 107.3489 110.9076 110.7438 110.6323 111.0068 106.2476 110.1922 113.1541 107.2711 109.5302 110.1341 106.454 108.4959 115.1814 109.4328 108.4077 106.9134 108.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 20 20 20 7 7 7 20 20 20 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 18 19 2 18 19 21 22 23 21 22 23 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 18 19 1 18 19 1 18 19 6 14 15 6 14 15 6 14 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 17 -169.2511 -46.2483 70.8532 -48.6439 74.3589 -168.5396 -178.7357 59.581 -62.4198 60.3249 -61.3583 176.6408 28.3176 -91.2236 150.1299 151.3386 31.7975 -86.8491 -88.1729 152.2859 33.6394 -25.268 -147.6464 95.3935 -147.3417 90.2798 -26.6802 91.1635 -31.215 -148.1751 178.1191 53.0207 -63.7323 -63.378 171.5236 54.7707 57.9033 -67.1951 176.052 -20.6705 -142.3456 99.7802 99.3658 -22.3094 -140.1835 -142.3584 95.9665 -21.9077 12.5944 -108.3713 133.9212 134.3405 13.3748 -104.3327 -107.8897 131.1445 13.437 5.0307 126.1699 -116.1308 126.5862 -112.2746 5.4248 -115.5131 5.6261 123.3255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 2993 LenP2D= 10781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00262 0.00368 0.00423 0.00506 0.01843 0.01949 0.02031 0.03863 0.03968 0.04042 0.04063 0.04389 0.04862 0.05093 0.05358 0.05412 0.05559 0.05590 0.06381 0.06711 0.06966 0.07099 0.07146 0.07232 0.07305 0.08876 0.09064 0.09342 0.11239 0.11658 0.12820 0.13489 0.15964 0.16033 0.16149 0.19054 0.20443 0.22117 0.23378 0.26033 0.26528 0.27349 0.28059 0.28554 0.29097 0.31862 0.32208 0.32367 0.32973 0.33050 0.33269 0.33294 0.33350 0.33388 0.33408 0.33423 0.33473 0.33527 0.33579 0.33685 0.35096 0.43494 RFO step: Lambda=-6.37058770D-09. 1 2 0.00019247 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.79444 2.78502 1.94507 2.93068 2.93279 2.90739 2.10459 2.93550 2.09653 2.08912 2.95075 2.08424 2.09368 2.96473 2.08787 2.09094 2.08927 2.08839 2.12133 2.09739 2.08760 2.11491 2.09050 1.99944 1.93811 1.95501 1.79269 1.98552 1.88678 2.00067 1.89755 1.89522 1.81706 1.90207 1.97492 1.92569 1.96799 1.87566 1.83864 1.96368 1.89332 1.97483 1.93016 1.86288 1.84117 1.95646 1.91588 1.96159 1.92291 1.86646 1.85066 1.93822 1.93765 1.92913 1.94726 1.86234 1.94789 1.96133 1.88410 1.90778 1.90174 1.85787 1.91667 1.99696 1.91035 1.88713 1.87645 1.87219 3.13743 -0.99542 1.04802 -0.90951 1.24082 -2.99893 3.10345 0.97788 -1.12359 0.87578 -1.24979 2.93193 0.70757 -1.34727 2.85036 2.88017 0.82533 -1.26022 -1.29660 2.93174 0.84619 -0.62308 -2.78227 1.44406 -2.78567 1.33833 -0.71852 1.37326 -0.78593 -2.84278 3.10209 0.92161 -1.10212 -1.12511 2.97760 0.95387 1.00042 -1.18006 3.07940 -0.52152 -2.66174 1.54986 1.51694 -0.62327 -2.69486 -2.66885 1.47412 -0.59747 0.30318 -1.79310 2.42109 2.45529 0.35900 -1.70999 -1.73910 2.44781 0.37881 0.13425 2.23645 -1.97747 2.27118 -1.90981 0.15946 -1.93243 0.16976 2.23903 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00003 -0.00003 0.00007 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00006 -0.00002 0.00001 0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00024 0.00026 0.00025 0.00018 0.00020 0.00019 0.00004 0.00002 0.00000 0.00011 0.00009 0.00006 0.00007 -0.00001 0.00001 0.00008 0.00000 0.00002 0.00007 -0.00001 0.00001 -0.00006 -0.00011 -0.00005 -0.00009 -0.00013 -0.00008 -0.00006 -0.00011 -0.00005 -0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00008 -0.00010 -0.00004 -0.00002 -0.00005 0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00004 0.00011 0.00007 0.00005 0.00011 0.00008 0.00002 0.00009 0.00005 0.00006 0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 -0.00010 0.00001 -0.00004 0.00008 -0.00005 -0.00004 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00003 0.00004 -0.00005 -0.00003 0.00009 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00005 -0.00004 -0.00006 -0.00016 -0.00015 -0.00017 -0.00007 -0.00011 -0.00007 0.00011 0.00006 0.00010 0.00004 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00005 0.00001 0.00005 0.00011 0.00006 0.00016 0.00007 0.00002 0.00012 0.00005 0.00000 0.00010 -0.00006 -0.00005 -0.00008 -0.00009 -0.00008 -0.00011 -0.00007 -0.00006 -0.00009 -0.00018 -0.00021 -0.00024 -0.00017 -0.00019 -0.00023 -0.00018 -0.00020 -0.00024 -0.00020 -0.00019 -0.00023 -0.00020 -0.00018 -0.00022 -0.00021 -0.00020 -0.00024 0.00023 0.00026 0.00020 0.00032 0.00035 0.00028 0.00027 0.00030 0.00023 0.00008 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00008 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00014 -0.00001 -0.00007 0.00011 -0.00004 -0.00004 0.00004 0.00000 -0.00003 0.00003 -0.00004 0.00010 -0.00001 -0.00005 0.00004 -0.00006 -0.00004 0.00008 0.00005 -0.00008 -0.00002 0.00008 0.00000 0.00001 -0.00002 -0.00006 -0.00001 0.00009 0.00002 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00006 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00003 0.00002 0.00019 0.00022 0.00018 0.00002 0.00005 0.00001 -0.00002 -0.00009 -0.00008 0.00022 0.00015 0.00016 0.00011 0.00000 0.00006 0.00007 -0.00004 0.00002 0.00012 0.00000 0.00006 0.00005 -0.00005 0.00011 -0.00002 -0.00012 0.00004 -0.00001 -0.00011 0.00005 -0.00009 -0.00006 -0.00011 -0.00013 -0.00010 -0.00015 -0.00011 -0.00008 -0.00013 -0.00026 -0.00031 -0.00029 -0.00019 -0.00024 -0.00022 -0.00019 -0.00024 -0.00022 -0.00019 -0.00021 -0.00022 -0.00019 -0.00021 -0.00022 -0.00020 -0.00022 -0.00023 0.00027 0.00037 0.00027 0.00037 0.00046 0.00036 0.00029 0.00038 0.00029 2.79452 2.78505 1.94509 2.93067 2.93282 2.90738 2.10460 2.93550 2.09652 2.08914 2.95073 2.08424 2.09369 2.96465 2.08789 2.09096 2.08928 2.08841 2.12134 2.09738 2.08760 2.11490 2.09050 1.99939 1.93798 1.95500 1.79262 1.98564 1.88674 2.00063 1.89758 1.89522 1.81703 1.90211 1.97488 1.92579 1.96798 1.87561 1.83869 1.96362 1.89328 1.97491 1.93020 1.86280 1.84115 1.95653 1.91588 1.96161 1.92290 1.86641 1.85065 1.93831 1.93768 1.92911 1.94724 1.86229 1.94786 1.96129 1.88408 1.90785 1.90177 1.85787 1.91667 1.99694 1.91032 1.88718 1.87642 1.87221 3.13763 -0.99520 1.04820 -0.90949 1.24086 -2.99892 3.10342 0.97780 -1.12366 0.87599 -1.24963 2.93209 0.70768 -1.34728 2.85041 2.88025 0.82529 -1.26020 -1.29648 2.93175 0.84625 -0.62303 -2.78232 1.44417 -2.78569 1.33821 -0.71848 1.37325 -0.78604 -2.84273 3.10200 0.92155 -1.10223 -1.12524 2.97750 0.95372 1.00031 -1.18014 3.07926 -0.52178 -2.66205 1.54957 1.51675 -0.62352 -2.69508 -2.66904 1.47388 -0.59769 0.30299 -1.79331 2.42087 2.45510 0.35880 -1.71020 -1.73930 2.44759 0.37859 0.13453 2.23681 -1.97720 2.27154 -1.90935 0.15982 -1.93214 0.17015 2.23932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000988 0.000192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253538e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 7 8 20 3 4 7 9 5 10 11 6 12 13 6 14 15 16 17 18 19 21 22 23 1.4788 1.4738 1.0293 1.5508 1.552 1.5385 1.1137 1.5534 1.1094 1.1055 1.5615 1.1029 1.1079 1.5689 1.1049 1.1065 1.1056 1.1051 1.1226 1.1099 1.1047 1.1192 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 7 8 3 3 3 4 4 7 2 2 2 5 5 10 2 2 2 6 6 12 3 3 3 6 6 14 4 4 4 5 5 16 1 1 1 2 2 18 1 1 1 21 21 22 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 20 20 20 7 7 7 20 20 20 4 4 4 7 7 7 9 9 9 3 3 3 7 7 7 9 9 9 3 3 3 4 4 4 9 9 9 2 2 2 10 10 10 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 2 18 19 2 18 19 21 22 23 21 22 23 5 10 11 5 10 11 5 10 11 6 12 13 6 12 13 6 12 13 1 18 19 1 18 19 1 18 19 6 14 15 6 14 15 6 14 15 5 16 17 5 16 17 5 16 17 4 16 17 4 16 17 4 16 179.7617 -57.0336 60.0468 -52.1112 71.0935 -171.8261 177.8144 56.0286 -64.3768 50.1783 -71.6075 167.9871 40.5408 -77.193 163.3134 165.0219 47.2881 -72.2055 -74.2897 167.9765 48.4829 -35.7 -159.4125 82.7388 -159.607 76.6806 -41.1682 78.6821 -45.0303 -162.8791 177.7364 52.8043 -63.1468 -64.4641 170.6038 54.6527 57.3196 -67.6125 176.4364 -29.8811 -152.5066 88.8003 86.9145 -35.711 -154.4041 -152.9138 84.4606 -34.2325 17.3709 -102.7371 138.7184 140.6775 20.5694 -97.9751 -99.643 140.2489 21.7044 7.6921 128.1389 -113.3006 130.1289 -109.4243 9.1362 -110.7201 9.7268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 AuxInfo=1/0/N:8,5,6,3,4,7,2,1/E:(2,3)(4,5)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.490232 0.000000 3.868365 1.545751 0.000000 3.046941 1.544311 2.456908 0.000000 4.904590 2.460911 1.539182 2.482479 0.000000 4.529593 2.471752 2.478503 1.538973 1.542309 0.000000 1.496616 1.539686 2.551540 2.572429 3.791222 3.793439 0.000000 1.489731 3.816858 5.009345 4.475318 6.208418 5.943589 2.467997 0.000000 2.716704 1.115151 2.177120 2.176992 2.933846 2.973724 2.177875 4.039191 0.000000 4.078710 2.197398 1.103827 2.977182 2.182019 3.062310 2.624500 5.012910 3.064195 0.000000 4.341170 2.202761 1.100361 3.387130 2.199365 3.371470 3.044787 5.362266 2.386110 1.766509 0.000000 3.056311 2.195889 3.374200 1.101270 3.336368 2.203696 3.089744 4.515993 2.367775 4.012018 4.158746 0.000000 3.016128 2.192523 3.011059 1.104583 3.145150 2.191317 2.625195 4.271265 3.048899 3.153280 4.041198 1.757105 0.000000 5.703107 3.353355 2.191541 3.282427 1.101857 2.196698 4.484286 6.922438 3.968607 2.350837 2.795179 4.220530 3.683065 0.000000 5.526695 3.052716 2.186941 3.198875 1.103298 2.187840 4.490480 6.859821 3.145949 3.019002 2.368671 3.824080 4.045880 1.765249 0.000000 5.103224 3.137596 3.271240 2.189875 2.189332 1.102688 4.561706 6.575831 3.291108 4.029215 3.970561 2.358869 2.989633 2.890295 2.319080 0.000000 5.143460 3.314792 3.204459 2.187608 2.193876 1.102428 4.415843 6.485243 3.983613 3.480799 4.182106 2.849178 2.336142 2.339151 2.948713 1.763947 0.000000 2.187048 2.179452 2.738744 3.520016 4.204194 4.552382 1.111413 2.674207 2.557302 2.724171 2.850016 4.062922 3.673490 4.844947 4.783366 5.308735 5.234135 0.000000 2.113749 2.188466 2.834614 2.790369 3.961309 3.912339 1.113069 2.777188 3.104643 2.498803 3.523728 3.486335 2.421904 4.423321 4.849691 4.840313 4.271264 1.781841 0.000000 1.026197 2.607041 4.062186 3.232838 5.024441 4.651999 2.078064 2.065062 2.391728 4.509955 4.379762 2.997444 3.503286 5.949599 5.460601 5.031415 5.417184 2.574504 2.964482 0.000000 2.115800 4.597909 5.921601 5.057526 7.016917 6.580399 3.412178 1.102414 4.691870 6.009025 6.294660 4.877196 4.844485 7.784579 7.630906 7.104026 7.111560 3.712148 3.739739 2.397889 0.000000 2.196161 4.154775 5.177920 5.108510 6.523237 6.490400 2.793506 1.099808 4.244721 5.177211 5.313562 5.219450 5.041843 7.238722 7.086961 7.122398 7.121728 2.541769 3.243459 2.500756 1.786230 0.000000 2.127868 4.191725 5.220531 4.721303 6.408179 6.142647 2.731372 1.102544 4.662806 4.998988 5.683732 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22.71141 31.51126 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 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 -13.97281 -9.90691 -9.90141 -9.88963 -9.87888 -9.87754 -9.87477 -9.87063 -0.80918 -0.74614 -0.65872 -0.63025 -0.59599 -0.55394 -0.49516 -0.49052 -0.42512 -0.42401 -0.39441 -0.38476 -0.37354 -0.35491 -0.34633 -0.32864 -0.31176 -0.28895 -0.28168 -0.27575 -0.26701 -0.26450 -0.25610 -0.16249 0.06707 0.08444 0.10494 0.10518 0.11659 0.12192 0.12680 0.13954 0.15194 0.15740 0.16654 0.16685 0.18264 0.18851 0.19364 0.20210 0.21040 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15949 0.83087 0.84555 0.77277 0.89513 1.12839 0.98433 0.08804 0.41195 0.16426 1.17436 0.81410 0.72799 0.54503 0.86542 0.85375 0.89090 0.02893 0.02014 0.13134 1.17430 0.81419 0.72527 0.62606 0.85190 0.89479 0.91532 0.08128 0.17281 0.22594 1.17430 0.81422 0.72684 0.60996 0.85939 0.88473 0.91853 0.06967 0.14257 0.24674 1.17430 0.81425 0.72647 0.59992 0.88633 0.85334 0.92113 0.14084 0.08124 0.24440 1.17429 0.81424 0.72561 0.60317 0.87094 0.87016 0.92143 0.10822 0.11706 0.23742 1.17439 0.81418 0.73376 0.63808 0.83941 0.86410 0.90947 0.06456 0.17511 0.22581 1.17428 0.81440 0.73442 0.67921 0.81776 0.92795 0.93510 0.11016 0.21344 0.23331 0.51635 0.27816 0.51651 0.28162 0.51853 0.26078 0.51767 0.26111 0.51536 0.26456 0.51777 0.27043 0.51803 0.26374 0.51828 0.26345 0.51774 0.26966 0.51702 0.28974 0.51415 0.27451 0.51125 0.24591 0.51430 0.26065 0.51725 0.28636 0.51433 0.25956 -0.2447 -1.0513 0.6745 1.2728 -49.9415 -53.8846 -49.0074 1.8416 -1.4404 0.8027 1.0030 -2.9401 1.9371 1.8416 -1.4404 0.8027 -9.3556 -0.1665 1.5081 4.3853 -1.1722 3.0690 -0.1418 1.7421 2.4392 -1.8377 -1453.7513 -309.3440 -111.1791 -12.6747 -18.3459 -1.5782 -1.8278 -11.5685 -0.6253 -306.7778 -253.3499 -67.2142 4.3298 -6.2703 -4.0288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:8,5,6,3,4,7,2,1/E:(2,3)(4,5)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.495846 0.000000 3.890702 1.550847 0.000000 3.108088 1.551964 2.423450 0.000000 4.928824 2.448009 1.553399 2.500583 0.000000 4.582304 2.475781 2.485206 1.561472 1.568868 0.000000 1.478753 1.538527 2.587476 2.601131 3.853665 3.868411 0.000000 1.473769 3.839489 5.070057 4.468779 6.260405 5.972968 2.484015 0.000000 2.716852 1.113700 2.172305 2.181388 2.775791 2.855065 2.167894 4.106342 0.000000 4.142339 2.180642 1.109436 2.786672 2.200372 2.959496 2.736498 5.131048 3.080767 0.000000 4.311065 2.230609 1.105516 3.418862 2.227964 3.439462 2.988258 5.377407 2.482714 1.785864 0.000000 3.000108 2.221652 3.402123 1.102933 3.400752 2.238022 3.029517 4.362666 2.463419 3.852860 4.296964 0.000000 3.246364 2.173959 2.833457 1.107927 3.091737 2.209636 2.705764 4.382387 3.073354 2.752732 3.889857 1.774171 0.000000 5.845353 3.398614 2.219229 3.336673 1.104854 2.236653 4.666526 7.106830 3.847279 2.438155 2.762200 4.295154 3.674651 0.000000 5.365046 2.932123 2.190938 3.179102 1.106480 2.209758 4.393401 6.739863 2.832906 3.077533 2.432261 3.870946 3.981039 1.776913 0.000000 5.041441 3.098269 3.294139 2.213774 2.213670 1.105596 4.547271 6.490714 3.104471 3.956995 4.090583 2.420000 3.049604 2.910579 2.344827 0.000000 5.300528 3.351828 3.197909 2.213010 2.226539 1.105128 4.578648 6.607689 3.898801 3.346936 4.206910 2.846402 2.379594 2.401581 3.001995 1.773705 0.000000 2.170416 2.183876 2.782634 3.549275 4.238535 4.609824 1.122561 2.775531 2.552190 2.944765 2.755576 4.041233 3.720840 4.994701 4.643872 5.276329 5.376382 0.000000 2.104819 2.169939 2.853307 2.803670 4.106826 4.058154 1.109891 2.723904 3.083694 2.557534 3.407936 3.370229 2.455652 4.726257 4.861407 4.909445 4.527956 1.788169 0.000000 1.029286 2.667003 4.124536 3.355342 5.029492 4.699085 2.083105 2.090122 2.446539 4.615971 4.426652 3.066598 3.786238 6.043169 5.260456 4.953255 5.551308 2.555977 2.973841 0.000000 2.120447 4.615913 5.971870 5.076098 7.047026 6.603261 3.427624 1.104712 4.730683 6.114535 6.304650 4.741030 5.043136 7.949311 7.465539 6.992279 7.242782 3.775709 3.730837 2.389912 0.000000 2.188185 4.232822 5.277802 5.156919 6.612668 6.571185 2.797043 1.119161 4.417464 5.341060 5.363308 5.180330 5.135679 7.435832 7.019827 7.114448 7.271429 2.619850 3.114978 2.593857 1.800591 0.000000 2.117029 4.181340 5.274240 4.619135 6.472794 6.133506 2.778433 1.106245 4.695157 5.107342 5.691188 4.615708 4.262104 7.204289 7.105542 6.777011 6.606688 3.175052 2.553677 2.984936 1.783159 1.792022 0.000000 5.1945931 0.9556039 0.8562194 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= 109 110 110 110 110 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3081 NPrTT= 15091 LenC2= 2994 LenP2D= 10751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.791750188478 -329.850600692986 -0.058850504508 -330.006844701072 -0.156244008086 -330.007214547492 -0.000369846421 -330.009114532376 -0.001899984884 -330.009140202006 -0.000025669630 -330.009145891056 -0.000005689049 -330.009233930286 -0.000088039230 -330.009234013640 -0.000000083355 -330.009234013164 0.000000000476 -330.009234021868 -0.000000008705 -330.009234021989 -0.000000000121 -330.009234022003 -0.000000000014 -330.009234022009 -0.000000000006 -330.009234022 14 3.283693898638e+02 -1.552100449177e+03 5.006877161938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19671848. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.62620965e-02 -4.13611684e-01 2.65377292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004883749 -0.014449170 -0.007342601 -0.005083573 -0.003410901 -0.003554118 -0.000534187 -0.003299121 0.000694020 -0.005968200 0.006148326 -0.000559320 0.009893815 -0.005998366 0.001144602 0.007372726 0.008956797 -0.000423509 -0.001429950 0.011278559 0.002860686 0.003235380 0.015560743 -0.002500305 -0.000720989 -0.000754657 -0.002069809 -0.002575085 0.000972663 -0.002863305 -0.000290875 -0.003403598 0.001353939 -0.000698158 0.001904678 0.000511586 -0.001621506 -0.002359800 -0.001014482 0.002088318 -0.001392294 -0.000897651 0.000611432 -0.000370365 0.001745594 0.001348051 0.000879469 0.001325264 0.000810624 0.001431755 -0.001296965 -0.002789734 -0.004366372 0.002736022 0.002019566 0.000053014 0.002539099 0.002224640 0.002168601 0.005378198 -0.002525444 0.000519941 0.000608376 -0.001165414 -0.009482147 0.003411721 0.000682310 -0.000587756 -0.001787038 0.015560743 0.004428649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -330.013583964155 -330.013593746827 -0.000009782672 -330.013593734511 0.000000012316 -330.013593782463 -0.000000047952 -330.013593783622 -0.000000001160 -330.013593783765 -0.000000000142 -330.013593783774 -0.000000000010 -330.013593783772 0.000000000002 -330.013593784 8 3.281799309761e+02 -1.548667281586e+03 4.990799037166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19671252. IVT= 56216 IEndB= 56216 NGot= 939524096 MDV= 920829316 LenX= 920829316 LenY= 920816775 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= 6105 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 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 -13.970819 -9.908064 -9.904215 -9.890057 -9.881929 -9.881712 -9.879253 -9.874093 -0.809699 -0.743864 -0.656503 -0.624901 -0.596115 -0.551569 -0.496008 -0.491360 -0.426080 -0.419640 -0.393642 -0.386788 -0.371750 -0.351385 -0.348137 -0.328266 -0.311979 -0.284753 -0.281622 -0.274991 -0.270792 -0.266833 -0.259796 -0.156638 0.069097 0.088685 0.099956 0.110154 0.114660 0.121094 0.129229 0.140368 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1.078907 1.094472 1.068066 1.204287 1.240804 1.143639 1.098124 1.173020 1.218697 1.407596 1.427462 1.395275 1.495674 1.414749 1.427951 1.165993 1.333390 1.361223 1.194577 1.532842 1.691962 1.452069 1.489975 1.569472 1.417630 1.369250 1.554850 2.085768 1.918270 2.606441 2.248208 2.277637 2.508913 2.258128 2.060877 2.236268 2.000045 1.606793 2.260640 2.307617 2.604724 3.045113 2.940932 3.085567 3.084151 3.035151 3.040178 2.860296 2.850206 2.584930 2.687152 2.571990 2.616066 2.556568 2.580000 2.577727 2.690645 2.562099 2.745176 2.787862 3.080364 2.943420 3.269031 57.414442 57.396465 57.412102 57.409860 57.395800 57.371681 57.373414 80.073263 3.281799309761D+02 PT498.600S Thu Mar 8 12:57:01 2018 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 N C C C C C C C H H H H H H H H H H H H H H H -0.280774 -0.051958 -0.481866 -0.446944 -0.442224 -0.442540 -0.438862 -0.640031 0.205490 0.201867 0.220696 0.221221 0.220075 0.211795 0.218227 0.218262 0.212598 0.193240 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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 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 -13.97082 -9.90806 -9.90421 -9.89006 -9.88193 -9.88171 -9.87925 -9.87409 -0.80970 -0.74386 -0.65650 -0.62490 -0.59611 -0.55157 -0.49601 -0.49136 -0.42608 -0.41964 -0.39364 -0.38679 -0.37175 -0.35139 -0.34814 -0.32827 -0.31198 -0.28475 -0.28162 -0.27499 -0.27079 -0.26683 -0.25980 -0.15664 0.06910 0.08868 0.09996 0.11015 0.11466 0.12109 0.12923 0.14037 0.14876 0.15699 0.16583 0.17234 0.18078 0.18548 0.19533 0.20157 0.21238 0.22435 0.22909 0.25595 0.25872 0.26856 0.27406 0.27935 0.28929 0.29357 0.31493 0.31971 0.32471 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2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15936 0.83105 0.83462 0.74588 0.90843 1.15470 0.97850 0.09196 0.42172 0.16701 1.17437 0.81410 0.72717 0.54666 0.86094 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0.228956 0.197389 0.203991 0.212565 0.211687 0.204713 0.187315 0.201885 0.247202 0.219706 0.187051 0.225078 0.00000 -1.08160151e-01 -3.25148990e-01 2.42425843e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2749 -0.8264 0.6162 1.0669 -49.9928 -53.8304 -48.9806 1.2090 -1.4157 0.6093 0.9418 -2.8958 1.9540 1.2090 -1.4157 0.6093 -8.7868 1.3557 1.8427 3.8041 1.1868 2.5076 -0.8554 2.4755 2.3723 -1.5167 -1478.5140 -304.8113 -111.9358 -19.6023 -15.6915 -3.5061 -0.4480 -3.4896 1.2310 -309.9945 -257.9377 -68.9943 4.4929 -2.8157 -4.8413 0 -330.0135938 2.989E-9 9.295E-6 0.7002195,-2.1529442,1.4527247,0.8988535,-1.0525281,0.4529769 C01 [X(C7H15N1)] -0.1081602 -0.325149 0.2424258 @ -0.000014068 0.000026187 -0.000005567 -0.000016186 -0.000013411 0.000004176 0.000010227 0.000022730 -0.000007814 0.000027526 -0.000001013 -0.000008016 -0.000011525 0.000017980 -0.000002620 -0.000016654 -0.000013509 0.000004480 0.000022483 -0.000010483 -0.000001291 -0.000014531 -0.000009709 0.000004241 0.000001396 -0.000000398 0.000003355 -0.000004113 -0.000007742 0.000006607 -0.000000362 -0.000004003 0.000005518 -0.000009186 -0.000002850 -0.000008490 -0.000009545 0.000000800 -0.000004274 0.000011241 0.000000616 0.000002545 0.000003872 0.000004740 0.000002245 0.000008960 0.000004190 -0.000007019 0.000004669 0.000000481 -0.000008013 -0.000004904 -0.000001894 0.000004250 -0.000003155 -0.000002134 0.000005120 0.000008480 -0.000004863 0.000009498 0.000000779 0.000000688 -0.000003105 0.000003938 -0.000003499 0.000003858 0.000000659 -0.000002902 0.000000315 98.08160000000001 AuxInfo=1/0/N:8,5,6,3,4,7,2,1/E:(2,3)(4,5)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000261585 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H15N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:8,5,6,3,4,7,2,1/E:(2,3)(4,5)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25092.inp" -scrdir="/scratch/" chk=000261585-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 000261585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000051 0.000015 0.038596 0.013366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.849243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 391.3938584864 110 252 110 32 32 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 23 23 23 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,3,4,7,2,1/E:(2,3)(4,5)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.495847 0.000000 3.890703 1.550847 0.000000 3.108089 1.551964 2.423450 0.000000 4.928824 2.448008 1.553398 2.500583 0.000000 4.582304 2.475781 2.485205 1.561472 1.568868 0.000000 1.478753 1.538528 2.587477 2.601131 3.853665 3.868411 0.000000 1.473768 3.839489 5.070057 4.468779 6.260404 5.972967 2.484014 0.000000 2.716852 1.113700 2.172305 2.181389 2.775791 2.855065 2.167894 4.106342 0.000000 4.142339 2.180642 1.109435 2.786672 2.200372 2.959496 2.736498 5.131048 3.080766 0.000000 4.311066 2.230609 1.105516 3.418863 2.227964 3.439462 2.988258 5.377407 2.482714 1.785864 0.000000 3.000108 2.221651 3.402123 1.102932 3.400752 2.238021 3.029516 4.362666 2.463419 3.852860 4.296964 0.000000 3.246365 2.173959 2.833457 1.107927 3.091737 2.209636 2.705764 4.382387 3.073354 2.752732 3.889858 1.774170 0.000000 5.845353 3.398613 2.219228 3.336673 1.104853 2.236653 4.666526 7.106829 3.847279 2.438155 2.762199 4.295154 3.674651 0.000000 5.365046 2.932122 2.190937 3.179103 1.106480 2.209759 4.393401 6.739863 2.832906 3.077533 2.432260 3.870946 3.981040 1.776912 0.000000 5.041441 3.098268 3.294138 2.213774 2.213670 1.105596 4.547270 6.490713 3.104470 3.956994 4.090582 2.419999 3.049604 2.910579 2.344827 0.000000 5.300528 3.351828 3.197909 2.213010 2.226539 1.105128 4.578647 6.607688 3.898800 3.346936 4.206910 2.846401 2.379594 2.401582 3.001995 1.773706 0.000000 2.170416 2.183877 2.782634 3.549275 4.238535 4.609824 1.122561 2.775531 2.552190 2.944764 2.755577 4.041233 3.720840 4.994701 4.643872 5.276328 5.376382 0.000000 2.104820 2.169940 2.853308 2.803671 4.106826 4.058154 1.109891 2.723903 3.083694 2.557534 3.407936 3.370229 2.455653 4.726257 4.861408 4.909445 4.527956 1.788170 0.000000 1.029285 2.667003 4.124536 3.355342 5.029491 4.699084 2.083104 2.090122 2.446539 4.615969 4.426651 3.066597 3.786238 6.043169 5.260455 4.953254 5.551308 2.555977 2.973841 0.000000 2.120447 4.615914 5.971870 5.076098 7.047026 6.603261 3.427624 1.104712 4.730683 6.114535 6.304651 4.741031 5.043136 7.949311 7.465539 6.992279 7.242782 3.775709 3.730837 2.389913 0.000000 2.188184 4.232822 5.277802 5.156919 6.612668 6.571184 2.797042 1.119160 4.417464 5.341059 5.363308 5.180329 5.135678 7.435831 7.019826 7.114447 7.271428 2.619850 3.114978 2.593856 1.800591 0.000000 2.117029 4.181341 5.274241 4.619135 6.472794 6.133506 2.778433 1.106245 4.695158 5.107342 5.691189 4.615708 4.262105 7.204289 7.105542 6.777011 6.606688 3.175053 2.553678 2.984937 1.783159 1.792022 0.000000 C7H15N 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 98.08160000000001 AuxInfo=1/0/N:8,5,6,3,4,7,2,1/E:(2,3)(4,5)/rA:23NCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s2;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s1;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;; 5.1945928 0.9556038 0.8562194 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= 3081 NPrTT= 15091 LenC2= 2994 LenP2D= 10751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -329.802753837615 -329.859122038566 -0.056368200951 -330.011061382696 -0.151939344130 -330.011621251345 -0.000559868650 -330.013462892775 -0.001841641430 -330.013486130744 -0.000023237969 -330.013491380941 -0.000005250197 -330.013593495301 -0.000102114361 -330.013593561050 -0.000000065749 -330.013593560444 0.000000000607 -330.013593567993 -0.000000007549 -330.013593568080 -0.000000000087 -330.013593568100 -0.000000000020 -330.013593568101 -0.000000000001 -330.013593568 14 3.281799352819e+02 -1.548667290396e+03 4.990799030598e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19671440. IVT= 56404 IEndB= 56404 NGot= 939524096 MDV= 920829128 LenX= 920829128 LenY= 920816587 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= 6105 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19673351. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.47D-15 1.39D-09 XBig12= 6.86D+01 1.92D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.47D-15 1.39D-09 XBig12= 2.82D+00 3.11D-01. 69 vectors produced by pass 2 Test12= 3.47D-15 1.39D-09 XBig12= 7.59D-03 1.39D-02. 69 vectors produced by pass 3 Test12= 3.47D-15 1.39D-09 XBig12= 1.12D-06 1.10D-04. 24 vectors produced by pass 4 Test12= 3.47D-15 1.39D-09 XBig12= 4.03D-11 6.00D-07. 3 vectors produced by pass 5 Test12= 3.47D-15 1.39D-09 XBig12= 1.12D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 303 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.369 0.440 76.047 -0.400 0.638 68.889 124.582 1.204 118.777 -0.412 2.095 119.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT554.400S Thu Mar 8 12:59:26 2018 -13.97082 -9.90806 -9.90421 -9.89006 -9.88193 -9.88171 -9.87925 -9.87409 -0.80970 -0.74386 -0.65650 -0.62490 -0.59611 -0.55157 -0.49601 -0.49136 -0.42608 -0.41964 -0.39364 -0.38679 -0.37175 -0.35139 -0.34814 -0.32827 -0.31198 -0.28475 -0.28162 -0.27499 -0.27079 -0.26683 -0.25980 -0.15664 0.06910 0.08868 0.09995 0.11015 0.11466 0.12110 0.12923 0.14037 0.14876 0.15699 0.16583 0.17234 0.18078 0.18548 0.19533 0.20157 0.21238 0.22435 0.22909 0.25595 0.25872 0.26856 0.27406 0.27935 0.28929 0.29357 0.31493 0.31971 0.32471 0.33910 0.36024 0.37012 0.39434 0.40056 0.41144 0.42956 0.44555 0.46473 0.48102 0.48223 0.51120 0.55856 0.57652 0.61852 0.66741 0.72769 0.78339 0.83782 0.88375 0.91021 0.94461 0.97660 0.98842 1.00538 1.02871 1.03220 1.04883 1.06731 1.06769 1.10819 1.12857 1.14728 1.15416 1.17541 1.20328 1.25387 1.27474 1.39485 1.48437 1.55681 22.47832 22.55973 22.60157 22.62250 22.65609 22.68962 22.69940 31.50914 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 N C C C C C C C H H H H H H H H H H H H H H H -0.293205 -0.023403 -0.472930 -0.447958 -0.434475 -0.416159 -0.417795 -0.625012 0.193528 0.188500 0.221375 0.228959 0.197388 0.203989 0.212563 0.211688 0.204713 0.187318 0.201884 0.247200 0.219704 0.187049 0.225077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.046005 0.170125 -0.063055 -0.021611 -0.017922 0.000242 -0.028592 0.006819 0.00000 -1.10831673e-01 3.22968339e-01 -2.44102265e-01 9.63685083e+01 4.40377032e-01 7.60465220e+01 -4.00154567e-01 6.37588512e-01 6.88887411e+01 -43.2553 -11.4536 0.0007 0.0008 0.0009 10.6305 18.9866 76.8524 99.5771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.2460 76.8030 99.4768 118.6284 199.1568 235.6135 307.1307 359.0084 433.6766 577.7150 617.8353 655.8417 755.1679 813.6055 851.0386 886.8723 909.5335 939.1770 962.9047 975.2008 995.9889 1050.7351 1082.0005 1097.4210 1105.4875 1133.5514 1161.0382 1171.3022 1189.7176 1210.0692 1229.0427 1239.5051 1270.5855 1285.4684 1291.3298 1300.6453 1308.2402 1340.4125 1365.2899 1435.1335 1445.7405 1464.1949 1465.2531 1471.9504 1473.7441 1482.0278 1491.7506 1495.7283 2827.4940 2862.8326 2933.4418 2974.3590 2981.8864 2988.7282 2990.5689 3007.3236 3009.6680 3037.9830 3049.5702 3064.9981 3072.2823 3080.3947 3439.3960 1.5747 2.7608 1.8745 2.7198 2.0292 1.2581 2.5549 3.6614 1.8363 2.3745 2.8840 1.3319 1.2091 1.5774 2.9304 2.2887 1.7521 2.0418 1.4153 1.5684 1.4747 3.2232 1.6236 1.7694 1.6253 1.7421 3.3906 1.4969 1.4159 1.5631 1.3549 1.2367 1.3113 1.1781 1.3458 1.2726 1.4037 1.4371 1.5819 1.1467 1.2002 1.0798 1.0716 1.0853 1.0826 1.0744 1.0941 1.0594 1.0710 1.0571 1.0817 1.0642 1.0816 1.0643 1.0660 1.0664 1.0738 1.0982 1.1015 1.1011 1.0994 1.1019 1.0743 0.0015 0.0096 0.0109 0.0226 0.0474 0.0411 0.1420 0.2780 0.2035 0.4669 0.6486 0.3375 0.4063 0.6152 1.2505 1.0606 0.8540 1.0611 0.7731 0.8788 0.8619 2.0966 1.1199 1.2555 1.1703 1.3189 2.6929 1.2100 1.1808 1.3485 1.2058 1.1195 1.2472 1.1470 1.3222 1.2684 1.4154 1.5213 1.7373 1.3915 1.4781 1.3640 1.3555 1.3855 1.3853 1.3904 1.4344 1.3964 5.0447 5.1048 5.4844 5.5468 5.6665 5.6012 5.6172 5.6824 5.7308 5.9718 6.0353 6.0943 6.1143 6.1605 7.4874 0.0796 1.3464 2.4644 0.6915 0.2149 1.6818 4.7073 2.2514 1.9341 8.8128 0.2163 109.0686 5.1812 1.0565 0.7368 4.1293 4.3294 7.4318 1.9202 1.2871 3.2676 0.3971 13.5585 0.1019 4.1656 4.5452 32.8086 1.3816 0.8572 1.1509 2.0233 2.1060 0.4895 0.8306 2.7733 1.3767 0.5123 4.7428 4.1744 1.3676 19.2753 3.1518 8.6376 6.3980 9.8498 17.4030 1.3777 10.2910 97.3376 183.0374 17.7732 29.9303 26.8090 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