Gaussian 09 GINC-KIMIK2022 CBGUSER 000270956 EM64L-G09RevD.01 9-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 184.15249999999997 0 1 AuxInfo=1/0/N:12,10,11,14,6,7,8,15,13,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,14.1,15.2/rA:25N2N1CC3C3C3C3C3C3C3C3C3C2C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s5;s6;s7;s10s11;s2s3;s8;s1s14;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21798.inp" -scrdir="/scratch/" chk=000270956.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 000270956 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 14 14 15 9 15 13 4 5 13 16 6 7 8 9 10 17 11 18 14 19 20 12 21 12 22 23 15 24 25 1.3569 1.3577 1.1546 1.5208 1.5149 1.4651 1.1328 1.4037 1.4007 1.4027 1.409 1.3968 1.0889 1.3987 1.0898 1.3957 1.0912 1.0965 1.3991 1.0895 1.3976 1.0897 1.0888 1.4056 1.088 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 13 3 3 6 3 3 8 4 4 10 4 4 11 5 5 14 1 1 5 6 6 12 7 7 12 10 10 11 8 8 15 1 1 14 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 15 5 13 16 13 16 16 6 7 7 8 9 9 10 17 17 11 18 18 14 19 19 5 20 20 12 21 21 12 22 22 11 23 23 15 24 24 14 25 25 118.2112 110.2399 112.6444 107.9901 109.9277 109.3452 106.5675 118.3212 121.8231 119.85 121.3721 120.2425 118.3831 119.9684 120.3422 119.6883 119.8854 120.7444 119.3691 119.3267 120.2017 120.4715 122.6944 115.7088 121.5968 120.1958 119.8278 119.9765 120.2944 119.6857 120.0198 119.8049 120.0657 120.1294 118.7971 120.7246 120.4783 122.5872 116.0108 121.402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 2 2 13 13 3 3 18 18 -1 -2 180.8069 estimate D2E/DX2|estimate D2E/DX2 179.8591 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 15 15 9 9 5 5 13 13 16 16 4 4 13 13 16 16 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 18 18 5 5 19 19 6 6 21 21 7 7 22 22 8 8 24 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 9 9 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 5 20 14 25 6 7 6 7 6 7 8 9 8 9 8 9 10 17 10 17 11 18 11 18 14 19 14 19 1 20 1 20 12 21 12 21 12 22 12 22 15 24 15 24 11 23 11 23 10 23 10 23 1 25 1 25 -0.1619 179.7881 0.1125 -179.8827 -81.3046 97.8265 155.5049 -25.364 38.0978 -142.7711 -62.3364 117.1104 62.4249 -118.1283 179.0875 -1.4657 179.4206 -0.1966 0.2718 -179.3453 -179.5395 0.8532 -0.4215 179.9713 179.567 -0.2932 0.1102 -179.75 -179.4113 0.6416 0.0519 -179.8953 0.0154 -179.9728 179.635 -0.3532 0.2857 -179.6699 179.8984 -0.0573 -0.1564 179.8613 179.7035 -0.2789 -0.1523 179.8458 179.8359 -0.1661 0.0015 -179.9965 179.957 -0.0411 0.0457 -179.9594 -179.972 0.023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5704 LenP2D= 19738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.03D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00116 0.01404 0.01649 0.01959 0.02060 0.02074 0.02085 0.02089 0.02096 0.02101 0.02109 0.02111 0.02114 0.02123 0.02161 0.02210 0.02221 0.03476 0.06013 0.06224 0.08030 0.08830 0.11005 0.15883 0.15990 0.16000 0.16001 0.16003 0.16007 0.16030 0.16043 0.16136 0.19579 0.21462 0.22007 0.22061 0.22329 0.23258 0.23493 0.23910 0.25249 0.26921 0.30322 0.31349 0.32426 0.34069 0.34102 0.34690 0.34859 0.34882 0.34952 0.34965 0.35007 0.35087 0.37010 0.41087 0.41668 0.42159 0.43527 0.44452 0.45641 0.45875 0.46056 0.47454 0.48865 0.51619 0.53109 1.32702 RFO step: Lambda=-1.13081591D-08. 1 2 3 0.00257792 0.00000297 0.00000000 0.00000176 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.58070 2.57918 2.25407 2.92071 2.90954 2.79521 2.09795 2.67995 2.67271 2.67634 2.67459 2.66564 2.07272 2.67341 2.07102 2.66470 2.07070 2.07521 2.67439 2.07028 2.66860 2.07019 2.07013 2.67525 2.06799 2.07063 2.04588 1.96310 1.96227 1.88347 1.92186 1.86950 1.85770 2.06234 2.13828 2.08256 2.12363 2.10069 2.05881 2.10166 2.09161 2.08990 2.09814 2.09484 2.09017 2.07693 2.09961 2.10664 2.16192 2.01866 2.10260 2.09695 2.09055 2.09569 2.09995 2.08739 2.09584 2.08711 2.09757 2.09850 2.07367 2.11278 2.09674 2.14915 2.02237 2.11166 3.15000 3.14778 -0.00501 3.13377 0.00187 -3.13838 -1.02871 2.11746 3.07301 -0.06401 1.02963 -2.10738 -1.05731 2.07306 1.14612 -2.00670 -3.12388 0.00648 -3.13562 0.01386 0.00154 -3.13217 3.13901 0.00558 0.00205 -3.13138 3.13128 -0.00831 0.00066 -3.13893 -3.12699 0.01755 0.00379 -3.13486 -0.00383 3.13922 3.12988 -0.01025 -0.00337 -3.14074 3.13008 -0.00729 -0.00350 3.13840 3.13608 -0.00520 0.00250 -3.14053 -3.14055 -0.00041 0.00108 -3.13907 3.13844 -0.00171 0.00232 -3.14069 -3.13958 0.00060 0.00000 -0.00001 -0.00006 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 -0.00011 0.00015 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00015 0.00007 0.00008 0.00001 0.00000 0.00000 -0.00008 0.00008 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00005 0.00010 -0.00008 0.00008 0.00004 0.00001 -0.00279 -0.00331 -0.00274 -0.00326 -0.00283 -0.00335 0.00062 0.00061 0.00061 0.00059 0.00062 0.00060 -0.00047 -0.00046 0.00003 0.00005 0.00047 0.00057 -0.00005 0.00004 -0.00005 0.00002 -0.00004 0.00004 0.00010 -0.00007 0.00008 -0.00008 0.00003 -0.00006 0.00001 -0.00007 0.00002 0.00008 -0.00008 -0.00002 0.00000 -0.00001 -0.00008 -0.00008 -0.00007 -0.00007 0.00002 0.00002 0.00004 0.00005 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00005 0.00005 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00006 0.00002 0.00013 -0.00010 -0.00012 0.00006 -0.00049 -0.00045 -0.00046 -0.00042 -0.00052 -0.00048 0.00029 0.00036 0.00028 0.00035 0.00031 0.00038 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00014 0.00009 0.00008 0.00003 -0.00018 0.00006 -0.00011 0.00013 -0.00005 0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00007 -0.00003 -0.00001 0.00002 0.00010 -0.00002 0.00001 -0.00011 -0.00008 0.00004 -0.00006 0.00005 0.00009 -0.00010 0.00005 -0.00013 0.00000 0.00001 -0.00004 -0.00010 0.00011 -0.00006 -0.00002 0.00005 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00017 0.00008 0.00008 -0.00001 -0.00002 0.00004 -0.00013 0.00013 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00012 0.00005 -0.00002 -0.00008 0.00007 -0.00328 -0.00376 -0.00320 -0.00368 -0.00335 -0.00383 0.00092 0.00097 0.00089 0.00094 0.00093 0.00098 -0.00045 -0.00043 0.00001 0.00003 0.00047 0.00056 -0.00002 0.00008 0.00009 0.00011 0.00004 0.00006 -0.00008 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00004 -0.00003 0.00003 0.00007 -0.00006 -0.00002 -0.00007 -0.00004 -0.00009 -0.00006 0.00004 -0.00009 0.00003 -0.00009 -0.00004 0.00008 -0.00008 0.00004 0.00009 -0.00006 0.00006 -0.00009 2.58070 2.57919 2.25402 2.92061 2.90965 2.79515 2.09793 2.68000 2.67267 2.67634 2.67460 2.66561 2.07273 2.67346 2.07103 2.66470 2.07070 2.07520 2.67444 2.07028 2.66858 2.07019 2.07013 2.67525 2.06799 2.07063 2.04590 1.96293 1.96235 1.88355 1.92185 1.86948 1.85774 2.06221 2.13840 2.08257 2.12358 2.10072 2.05882 2.10166 2.09159 2.08990 2.09813 2.09486 2.09016 2.07693 2.09961 2.10664 2.16190 2.01865 2.10264 2.09693 2.09057 2.09568 2.09995 2.08740 2.09583 2.08712 2.09757 2.09850 2.07366 2.11278 2.09675 2.14914 2.02235 2.11169 3.15001 3.14789 -0.00496 3.13375 0.00179 -3.13831 -1.03199 2.11370 3.06981 -0.06769 1.02628 -2.11122 -1.05639 2.07403 1.14701 -2.00576 -3.12295 0.00746 -3.13608 0.01342 0.00155 -3.13213 3.13948 0.00614 0.00203 -3.13130 3.13138 -0.00820 0.00070 -3.13887 -3.12707 0.01754 0.00375 -3.13482 -0.00385 3.13921 3.12984 -0.01028 -0.00334 -3.14067 3.13002 -0.00731 -0.00357 3.13836 3.13599 -0.00526 0.00254 -3.14062 -3.14053 -0.00050 0.00104 -3.13898 3.13835 -0.00167 0.00241 -3.14076 -3.13952 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000008 0.009353 0.002578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.350951e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 14 14 15 9 15 13 4 5 13 16 6 7 8 9 10 17 11 18 14 19 20 12 21 12 22 23 15 24 25 1.3656 1.3648 1.1928 1.5456 1.5397 1.4792 1.1102 1.4182 1.4143 1.4163 1.4153 1.4106 1.0968 1.4147 1.0959 1.4101 1.0958 1.0982 1.4152 1.0955 1.4122 1.0955 1.0955 1.4157 1.0943 1.0957 -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 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 9 4 4 4 5 5 13 3 3 6 3 3 8 4 4 10 4 4 11 5 5 14 1 1 5 6 6 12 7 7 12 10 10 11 8 8 15 1 1 14 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 15 5 13 16 13 16 16 6 7 7 8 9 9 10 17 17 11 18 18 14 19 19 5 20 20 12 21 21 12 22 22 11 23 23 15 24 24 14 25 25 117.2202 112.4771 112.4297 107.915 110.1145 107.1145 106.4383 118.1632 122.5144 119.3219 121.675 120.3606 117.9614 120.416 119.8402 119.7422 120.2147 120.0257 119.758 118.9991 120.2991 120.7017 123.8689 115.6608 120.4701 120.1464 119.7794 120.0741 120.318 119.5985 120.083 119.5825 120.1821 120.2354 118.8125 121.0531 120.1344 123.1372 115.8735 120.9893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 2 13 3 18 -1 180.4817 -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 15 15 9 9 5 5 13 13 16 16 4 4 13 13 16 16 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 18 18 5 5 19 19 6 6 21 21 7 7 22 22 8 8 24 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 9 9 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 5 20 14 25 6 7 6 7 6 7 8 9 8 9 8 9 10 17 10 17 11 18 11 18 14 19 14 19 1 20 1 20 12 21 12 21 12 22 12 22 15 24 15 24 11 23 11 23 10 23 10 23 1 25 1 -0.287 179.5518 0.1071 -179.8157 -58.941 121.3214 176.0704 -3.6673 58.9935 -120.7442 -60.5791 118.7775 65.6679 -114.9755 -178.9853 0.3714 -179.658 0.7938 0.0883 -179.4599 179.8521 0.3199 0.1174 -179.4148 179.4094 -0.4761 0.0379 -179.8477 -179.1632 1.0054 0.2169 -179.6145 -0.2195 179.8643 179.3291 -0.5871 -0.1931 -179.9514 179.3403 -0.418 -0.2007 179.8168 179.6844 -0.2981 0.1435 -179.9392 -179.9405 -0.0232 0.062 -179.8552 179.8191 -0.0981 0.1327 -179.9483 -179.8846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:12,10,11,14,6,7,8,15,13,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,14.1,15.2/rA:25N2N1CC3C3C3C3C3C3C3C3C3C2C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s5;s6;s7;s10s11;s2s3;s8;s1s14;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.538103 0.000000 3.800568 2.619613 0.000000 4.706712 3.504655 1.520798 0.000000 2.427383 3.443852 1.514860 2.490307 0.000000 4.954196 4.801557 2.511680 1.403660 3.219360 0.000000 5.718099 3.580589 2.553683 1.400706 3.412469 2.426815 0.000000 2.810312 3.827166 2.544574 3.092451 1.402717 3.953600 3.520250 0.000000 1.356931 4.478102 2.535808 3.559067 1.409040 3.876306 4.685135 2.414977 0.000000 6.119842 5.853583 3.803234 2.424845 4.464527 1.396753 2.798554 4.949322 5.160716 0.000000 6.753584 4.905397 3.831637 2.422915 4.607000 2.796271 1.398653 4.613862 5.792887 2.419611 0.000000 6.930439 5.899273 4.321882 2.801600 5.039534 2.423654 2.425203 5.230857 5.994798 1.399088 1.397591 0.000000 4.674510 1.154607 1.465072 2.484940 2.440106 3.736662 2.882428 3.055529 3.518416 4.879170 4.262895 5.093302 0.000000 2.423809 5.037844 3.816601 4.377811 2.415242 5.028828 4.823303 1.395703 2.756221 5.957305 5.788066 6.296036 4.348190 0.000000 1.357688 5.752274 4.273958 5.016268 2.759867 5.423578 5.756829 2.411208 2.329455 6.451795 6.736153 7.046544 4.986948 1.405646 0.000000 3.961014 3.131623 1.132770 2.158732 2.171368 2.650750 3.380433 3.464495 2.604177 4.013422 4.527378 4.782189 2.091901 4.586387 4.746338 0.000000 4.535975 5.193771 2.704805 2.167968 3.222973 1.088869 3.416045 4.203475 3.472453 2.154782 3.885104 3.407777 4.076311 5.130080 5.236782 2.460960 0.000000 5.936219 2.962794 2.782591 2.170324 3.571272 3.420054 1.089787 3.463814 4.949827 3.888265 2.153819 3.407355 2.565937 4.779482 5.849298 3.733472 4.325206 0.000000 3.901548 3.563147 2.762592 2.985701 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6.166494 6.754636 5.088666 1.088023 2.170499 5.568075 6.023638 5.167349 2.504977 4.938902 7.317285 6.628366 7.579643 0.000000 2.086055 6.770234 5.369169 6.080402 3.855751 6.417885 6.788098 3.417680 3.302794 7.382511 7.708376 7.979311 6.054404 2.187374 1.096584 5.806850 6.188954 6.869697 4.334589 4.163554 7.872916 8.412053 8.848991 2.528868 0.000000 0.9753785 0.4272051 0.3656030 -9.94763 -9.94554 -9.93754 -9.93521 -9.92870 -9.91992 -9.91883 -9.91852 -9.91806 -9.91697 -0.88304 -0.86323 -0.81163 -0.77626 -0.73663 -0.70469 -0.69596 -0.66454 -0.59188 -0.58090 -0.56794 -0.55481 -0.49646 -0.48963 -0.47436 -0.45499 -0.43580 -0.42658 -0.40848 -0.40332 -0.39658 -0.38874 -0.37109 -0.36972 -0.34926 -0.34036 -0.32955 -0.32036 -0.31010 -0.30525 -0.30500 -0.27311 -0.25606 -0.24462 -0.23717 -0.21024 -0.07622 -0.06755 -0.05369 -0.04723 -0.01128 -0.00070 0.06181 0.07367 0.08344 0.09025 0.09142 0.10714 0.11719 0.12335 0.12492 0.13291 0.13625 0.14378 0.15881 0.17689 0.18867 0.19807 0.20662 0.20792 0.21896 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-19.9530 -2793.8169 -1276.8385 -490.1848 -67.8970 65.0431 -17.8935 25.5820 11.8948 14.7647 -608.0870 -542.4562 -255.9499 46.7520 29.0980 -1.2883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:12,10,11,14,6,7,8,15,13,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,14.1,15.2/rA:25N2N1CC3C3C3C3C3C3C3C3C3C2C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s5;s6;s7;s10s11;s2s3;s8;s1s14;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.597863 0.000000 3.846162 2.671924 0.000000 4.817709 3.564973 1.545575 0.000000 2.454077 3.507921 1.539661 2.564940 0.000000 4.839856 4.931471 2.543438 1.418168 3.100293 0.000000 6.060291 3.571185 2.595978 1.414335 3.686231 2.444596 0.000000 2.842863 3.932606 2.581929 3.172139 1.416256 3.716704 3.958008 0.000000 1.365647 4.515796 2.564484 3.648236 1.415334 3.818409 4.927770 2.426655 0.000000 6.085797 5.988587 3.852446 2.454901 4.424896 1.410593 2.824987 4.807053 5.169262 0.000000 7.095307 4.932137 3.888945 2.452669 4.853961 2.820808 1.414709 4.995184 6.036049 2.443425 0.000000 7.111645 5.993512 4.384130 2.839324 5.158715 2.449037 2.452057 5.359666 6.141734 1.415227 1.412163 0.000000 4.715281 1.192800 1.479160 2.514215 2.474845 3.816794 2.876637 3.130130 3.534269 4.968004 4.290658 5.162937 0.000000 2.445276 5.145768 3.863715 4.477683 2.435258 4.769019 5.313648 1.410096 2.763533 5.791917 6.246844 6.460772 4.427198 0.000000 1.364843 5.832795 4.317472 5.122537 2.778974 5.213095 6.192124 2.432421 2.330863 6.333221 7.160109 7.226716 5.044158 1.415679 0.000000 3.952264 3.170636 1.110185 2.162623 2.146884 2.802440 3.291590 3.456606 2.586714 4.137040 4.485284 4.827828 2.085623 4.581520 4.734236 0.000000 4.151986 5.353474 2.724672 2.182251 2.912879 1.096834 3.439393 3.708596 3.222461 2.174381 3.917604 3.440965 4.172145 4.545734 4.697415 2.724534 0.000000 6.405021 2.848697 2.815898 2.180058 3.954089 3.440414 1.095939 4.143827 5.265122 3.920874 2.177512 3.442053 2.498024 5.531803 6.488036 3.566546 4.348767 0.000000 3.938625 3.698708 2.801356 3.049211 2.184578 3.795006 3.442576 1.095767 3.428472 4.692687 4.411160 4.958553 3.054209 2.183317 3.434525 3.852985 4.086841 3.505549 0.000000 2.090406 4.744110 2.776876 3.895089 2.187556 3.980847 5.230702 3.431965 1.098154 5.347587 6.334786 6.388892 3.763497 3.861113 3.306683 2.332708 3.275198 5.590105 4.352947 0.000000 6.433902 7.006625 4.716864 3.445132 5.114914 2.173716 3.920520 5.501069 5.648997 1.095544 3.437807 2.181054 5.942224 6.314096 6.711319 4.879250 2.498867 5.016406 5.499532 5.771756 0.000000 8.065945 5.343980 4.768957 3.441696 5.765334 3.916289 2.175424 5.791627 7.012852 3.438306 1.095495 2.178351 4.913655 7.043693 8.055390 5.397711 5.013089 2.499761 5.068435 7.335887 4.346387 0.000000 8.090069 7.013324 5.479516 3.934790 6.217282 3.441976 3.445304 6.343623 7.173057 2.182149 2.179960 1.095466 6.229828 7.377519 8.158945 5.899621 4.345470 4.346720 5.899210 7.417878 2.514970 2.512912 0.000000 3.422795 5.783729 4.763060 5.220702 3.437692 5.519731 5.870130 2.185842 3.857173 6.388669 6.691922 6.929746 5.189269 1.094332 2.181106 5.574667 5.397329 6.036260 2.534061 4.954255 6.895537 7.390047 7.768632 0.000000 2.090132 6.847924 5.411913 6.187189 3.874156 6.192910 7.244154 3.435492 3.306161 7.245835 8.161756 8.167543 6.110364 2.191377 1.095731 5.794618 5.621762 7.545353 4.357232 4.174059 7.533461 9.047562 9.055151 2.529244 0.000000 0.9834888 0.4156165 0.3427132 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5675 LenP2D= 19627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.01D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.842330602566 -609.869157217473 -0.026826614908 -609.935824465868 -0.066667248394 -609.768603750027 0.167220715841 -610.008486055389 -0.239882305362 -610.017584920226 -0.009098864837 -610.017874920124 -0.000289999898 -610.017950229855 -0.000075309731 -610.017953153705 -0.000002923850 -610.018093705416 -0.000140551712 -610.018093617860 0.000000087557 -610.018093945354 -0.000000327494 -610.018094156700 -0.000000211347 -610.018094205463 -0.000000048762 -610.018094206772 -0.000000001309 -610.018094206935 -0.000000000164 -610.018094206936 -0.000000000001 -610.018094207 17 6.074667652838e+02 -3.135765105321e+03 1.058748167295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.99642058e-01 -1.20629024e+00 -3.88663571e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007536983 -0.004729913 0.006741887 -0.002945134 0.081814398 -0.028237116 0.002074276 0.003514504 0.017794966 -0.000234185 0.004970019 0.004286831 -0.004906638 -0.000276388 0.009043155 -0.002648809 -0.001278557 0.003525790 -0.001291022 0.004404346 -0.005106686 0.005625778 0.003252447 -0.005284493 -0.001352005 -0.000875753 -0.000482364 0.002322342 -0.008669327 0.006122486 0.004955814 0.002374234 -0.008899605 0.008799156 -0.005377952 -0.002802581 0.003801158 -0.072510313 0.026731143 -0.004138397 -0.002834951 -0.006631119 -0.005372765 -0.003398335 0.000981640 -0.001989755 -0.001263034 -0.013781780 -0.003044025 -0.000713941 0.004405712 -0.001246692 0.004400175 -0.000848282 0.001565394 0.001062130 -0.002157173 0.001112652 0.000979943 0.000526780 0.001328017 -0.003122405 0.002391537 0.002180992 0.001067721 -0.003188751 0.003887333 -0.002195311 -0.001046145 -0.001423063 -0.000982691 -0.004018619 0.000476559 0.000388956 -0.000067215 0.081814398 0.014150424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -610.025080505686 -610.025120326462 -0.000039820776 -610.025120289673 0.000000036790 -610.025120447675 -0.000000158003 -610.025120545952 -0.000000098276 -610.025120558381 -0.000000012430 -610.025120558924 -0.000000000543 -610.025120558957 -0.000000000033 -610.025120558965 -0.000000000008 -610.025120559 9 6.068460142721e+02 -3.113668630985e+03 1.048088313983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 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 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 -14.025795 -14.013847 -9.976212 -9.959809 -9.952431 -9.950630 -9.949969 -9.941673 -9.939546 -9.932711 -9.922490 -9.921987 -9.921276 -9.920933 -9.920595 -0.880088 -0.850135 -0.802773 -0.770416 -0.733450 -0.702310 -0.690493 -0.662916 -0.590225 -0.580639 -0.564460 -0.550767 -0.491453 -0.486681 -0.473658 -0.454043 -0.435020 -0.422660 -0.404670 -0.403395 -0.396569 -0.387931 -0.371484 -0.367476 -0.346770 -0.336154 -0.326904 -0.319098 -0.310921 -0.304153 -0.300713 -0.272522 -0.255578 -0.242090 -0.236551 -0.214758 -0.079511 -0.070133 -0.058177 -0.049641 -0.021766 -0.015635 0.057587 0.070799 0.079989 0.086504 0.088308 0.111784 0.113262 0.120882 0.122872 0.130678 0.134714 0.139295 0.155340 0.171442 0.183000 0.193420 0.199210 0.204231 0.212876 0.223640 0.232830 0.247477 0.254769 0.256210 0.268582 0.277478 0.287170 0.290799 0.301282 0.315445 0.323359 0.328337 0.334928 0.339264 0.340916 0.348539 0.354414 0.364438 0.372854 0.375328 0.385482 0.392039 0.393311 0.404372 0.411365 0.419368 0.425674 0.429012 0.453735 0.455828 0.471848 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15981 0.83030 0.89496 0.74393 0.98822 0.86112 1.05923 0.14358 0.20320 0.11179 1.16045 0.82960 0.95365 0.75774 0.82060 1.02742 0.85809 0.22144 0.16292 0.21210 1.17424 0.81394 0.72220 0.70650 0.89494 0.83322 0.94021 0.02746 0.06329 0.17381 1.17441 0.81394 0.75305 0.41477 0.85303 0.88665 0.83645 -0.06352 -0.12478 0.03520 1.17440 0.81397 0.75499 0.39767 0.85509 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0.23755 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 N N C C C C C C C C C C C C C H H H H H H H H H H 0.003859 -0.003991 -0.349804 0.420804 0.467269 -0.380533 -0.400545 -0.294921 -0.498152 -0.222876 -0.223120 -0.240468 -0.205851 -0.178151 -0.330793 0.256343 0.239629 0.254936 0.256025 0.250403 0.231293 0.232530 0.233867 0.235365 0.246878 0.00000 7.84824726e-01 -1.26753664e+00 -3.33121145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9948 -3.2218 -0.8467 3.8828 -85.3685 -99.3743 -82.1365 -1.0007 4.5669 4.1903 3.5913 -10.4145 6.8232 -1.0007 4.5669 4.1903 44.6702 -63.5450 3.6224 13.6572 -14.6336 -48.6596 -2.6420 4.1826 13.1466 -20.9312 -2905.0237 -1333.0101 -431.3828 -52.2185 94.6781 -42.5751 60.3299 65.3433 48.8340 -630.9502 -590.4610 -263.5282 52.5494 36.0678 -5.5443 0 -610.0251206 8.181E-9 1.467E-5 2.6700387,-7.7429431,5.0729044,-0.744012,3.3953907,3.1153984 C01 [X(C13H10N2)] 0.7848247 -1.2675366 -0.3331211 @ 0.000000202 0.000004127 -0.000008024 -0.000000441 -0.000053831 0.000020198 0.000001330 0.000025350 -0.000011920 0.000012715 0.000041465 -0.000039611 -0.000003499 -0.000003841 0.000018755 0.000012320 -0.000028825 0.000016029 -0.000034051 -0.000002447 0.000022039 -0.000004607 -0.000003853 -0.000002605 0.000003851 0.000001761 0.000005901 -0.000025335 -0.000000449 0.000017819 0.000020944 -0.000022834 -0.000005288 0.000011081 0.000013950 -0.000025675 0.000006644 0.000036993 -0.000013040 0.000001465 0.000004885 -0.000004177 -0.000002408 -0.000007211 0.000014860 0.000003465 -0.000001591 0.000002457 -0.000002999 0.000000201 -0.000002309 0.000002136 -0.000002530 -0.000010555 0.000000899 -0.000000944 0.000000715 -0.000001132 0.000001264 0.000001108 0.000001183 -0.000002463 -0.000001968 -0.000000379 -0.000001211 -0.000005355 0.000000853 -0.000002158 0.000000507 -0.000001839 -0.000000090 0.000001568 -0.000002400 0.000004282 0.000008568 184.15249999999997 AuxInfo=1/0/N:12,10,11,14,6,7,8,15,13,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,14.1,15.2/rA:25N2N1CC3C3C3C3C3C3C3C3C3C2C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s5;s6;s7;s10s11;s2s3;s8;s1s14;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000270956 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:12,10,11,14,6,7,8,15,13,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,14.1,15.2/rA:25N2N1CC3C3C3C3C3C3C3C3C3C2C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s5;s6;s7;s10s11;s2s3;s8;s1s14;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22518.inp" -scrdir="/scratch/" chk=000270956-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 000270956 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000081 0.000030 0.102841 0.034572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.635568e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.7091318569 170 400 170 51 51 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 25 25 25 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 0 184.15249999999997 AuxInfo=1/0/N:12,10,11,14,6,7,8,15,13,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,14.1,15.2/rA:25N2N1CC3C3C3C3C3C3C3C3C3C2C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s5;s6;s7;s10s11;s2s3;s8;s1s14;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.597863 0.000000 3.846162 2.671924 0.000000 4.817709 3.564974 1.545575 0.000000 2.454077 3.507921 1.539662 2.564940 0.000000 4.839856 4.931471 2.543438 1.418167 3.100293 0.000000 6.060291 3.571186 2.595979 1.414336 3.686232 2.444596 0.000000 2.842864 3.932606 2.581929 3.172138 1.416256 3.716704 3.958007 0.000000 1.365647 4.515796 2.564484 3.648236 1.415334 3.818410 4.927770 2.426655 0.000000 6.085798 5.988588 3.852447 2.454901 4.424897 1.410594 2.824987 4.807053 5.169262 0.000000 7.095308 4.932138 3.888945 2.452670 4.853962 2.820809 1.414708 4.995184 6.036050 2.443425 0.000000 7.111646 5.993512 4.384131 2.839324 5.158716 2.449037 2.452056 5.359666 6.141734 1.415227 1.412163 0.000000 4.715280 1.192801 1.479159 2.514215 2.474844 3.816794 2.876638 3.130129 3.534268 4.968005 4.290658 5.162937 0.000000 2.445277 5.145768 3.863716 4.477683 2.435258 4.769020 5.313649 1.410097 2.763533 5.791918 6.246844 6.460773 4.427198 0.000000 1.364843 5.832795 4.317472 5.122537 2.778973 5.213096 6.192123 2.432421 2.330863 6.333221 7.160109 7.226717 5.044158 1.415678 0.000000 3.952263 3.170636 1.110185 2.162623 2.146884 2.802440 3.291591 3.456606 2.586714 4.137041 4.485285 4.827828 2.085622 4.581519 4.734236 0.000000 4.151986 5.353475 2.724672 2.182251 2.912879 1.096835 3.439393 3.708596 3.222461 2.174382 3.917604 3.440966 4.172145 4.545735 4.697414 2.724535 0.000000 6.405022 2.848697 2.815899 2.180059 3.954090 3.440415 1.095939 4.143828 5.265123 3.920874 2.177513 3.442053 2.498025 5.531804 6.488036 3.566546 4.348768 0.000000 3.938625 3.698708 2.801356 3.049211 2.184578 3.795006 3.442576 1.095767 3.428472 4.692688 4.411161 4.958553 3.054209 2.183317 3.434524 3.852985 4.086841 3.505550 0.000000 2.090405 4.744111 2.776876 3.895089 2.187556 3.980847 5.230703 3.431964 1.098153 5.347587 6.334786 6.388892 3.763496 3.861113 3.306683 2.332708 3.275198 5.590105 4.352947 0.000000 6.433903 7.006626 4.716864 3.445132 5.114914 2.173716 3.920519 5.501069 5.648997 1.095544 3.437807 2.181054 5.942224 6.314097 6.711319 4.879251 2.498867 5.016406 5.499531 5.771756 0.000000 8.065945 5.343980 4.768957 3.441696 5.765334 3.916289 2.175423 5.791627 7.012851 3.438306 1.095494 2.178350 4.913655 7.043693 8.055389 5.397711 5.013089 2.499760 5.068436 7.335887 4.346387 0.000000 8.090070 7.013325 5.479517 3.934791 6.217282 3.441976 3.445304 6.343624 7.173058 2.182148 2.179960 1.095467 6.229828 7.377519 8.158945 5.899622 4.345470 4.346721 5.899210 7.417878 2.514970 2.512912 0.000000 3.422796 5.783730 4.763061 5.220702 3.437692 5.519732 5.870130 2.185843 3.857174 6.388670 6.691922 6.929746 5.189270 1.094332 2.181105 5.574667 5.397329 6.036261 2.534061 4.954255 6.895537 7.390047 7.768632 0.000000 2.090132 6.847924 5.411913 6.187189 3.874156 6.192911 7.244153 3.435492 3.306162 7.245835 8.161756 8.167543 6.110363 2.191377 1.095731 5.794617 5.621762 7.545353 4.357231 4.174058 7.533462 9.047562 9.055152 2.529244 0.000000 C13H10N2 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 0 184.15249999999997 AuxInfo=1/0/N:12,10,11,14,6,7,8,15,13,9,4,5,3,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,14.1,15.2/rA:25N2N1CC3C3C3C3C3C3C3C3C3C2C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s1s5;s6;s7;s10s11;s2s3;s8;s1s14;s3;s6;s7;s8;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9834887 0.4156165 0.3427131 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= 6105 NPrTT= 31720 LenC2= 5675 LenP2D= 19627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.01D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.863094202485 -609.874278226644 -0.011184024159 -609.929509660836 -0.055231434192 -609.822319936348 0.107189724489 -610.020449580535 -0.198129644187 -610.024838842403 -0.004389261868 -610.025040323335 -0.000201480932 -610.025115764631 -0.000075441296 -610.025119080313 -0.000003315682 -610.025095136604 0.000023943709 -610.025094480783 0.000000655821 -610.025095349220 -0.000000868437 -610.025095356728 -0.000000007509 -610.025095411852 -0.000000055123 -610.025095413331 -0.000000001479 -610.025095413477 -0.000000000146 -610.025095413485 -0.000000000008 -610.025095413482 0.000000000003 -610.025095413 18 6.068461902841e+02 -3.113668763493e+03 1.048088345938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 2.86D+02 7.12D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.08D+02 2.91D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 7.83D-01 9.89D-02. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 8.64D-04 3.59D-03. 60 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 1.76D-07 3.93D-05. 11 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 1.22D-11 2.97D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 1.79D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 373 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.177 -8.363 135.739 -11.785 8.615 111.825 289.087 -29.365 272.658 -41.864 36.056 235.024 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254.600S Fri Mar 9 10:20:08 2018 -14.02580 -14.01384 -9.97621 -9.95981 -9.95243 -9.95062 -9.94997 -9.94167 -9.93954 -9.93271 -9.92249 -9.92198 -9.92128 -9.92093 -9.92059 -0.88008 -0.85013 -0.80277 -0.77041 -0.73345 -0.70231 -0.69049 -0.66292 -0.59023 -0.58064 -0.56446 -0.55077 -0.49145 -0.48667 -0.47365 -0.45404 -0.43502 -0.42266 -0.40467 -0.40339 -0.39657 -0.38793 -0.37148 -0.36747 -0.34677 -0.33615 -0.32691 -0.31910 -0.31092 -0.30415 -0.30071 -0.27252 -0.25558 -0.24209 -0.23655 -0.21476 -0.07951 -0.07013 -0.05818 -0.04964 -0.02176 -0.01563 0.05758 0.07080 0.07999 0.08651 0.08832 0.11179 0.11326 0.12089 0.12287 0.13068 0.13471 0.13930 0.15534 0.17145 0.18301 0.19342 0.19919 0.20423 0.21289 0.22364 0.23283 0.24748 0.25477 0.25622 0.26859 0.27748 0.28720 0.29080 0.30128 0.31544 0.32336 0.32832 0.33492 0.33928 0.34095 0.34855 0.35442 0.36445 0.37288 0.37535 0.38546 0.39203 0.39334 0.40438 0.41138 0.41937 0.42568 0.42901 0.45374 0.45582 0.47184 0.47577 0.48673 0.50513 0.50806 0.52737 0.54362 0.57552 0.59513 0.60346 0.61076 0.61246 0.62242 0.62931 0.64032 0.64324 0.65301 0.66475 0.70542 0.72302 0.73799 0.78769 0.80911 0.84331 0.84710 0.89724 0.90983 0.92065 0.93358 0.94788 0.96107 0.99515 1.00877 1.01327 1.03587 1.05606 1.10332 1.11586 1.17708 1.18860 1.23211 1.26548 1.30308 1.34183 1.38158 1.39681 1.47140 1.48682 22.26757 22.36494 22.48538 22.53662 22.54095 22.54303 22.56910 22.62106 22.63450 22.66949 22.68011 22.70524 22.76252 31.48417 31.50190 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 N N C C C C C C C C C C C C C H H H H H H H H H H 0.003822 -0.003974 -0.349722 0.420777 0.467249 -0.380527 -0.400471 -0.294943 -0.498151 -0.222840 -0.223118 -0.240490 -0.205924 -0.178154 -0.330742 0.256354 0.239624 0.254877 0.256023 0.250420 0.231280 0.232533 0.233877 0.235368 0.246852 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 N N C C C C C C C C C C C C C 0.003822 -0.003974 -0.093368 0.420777 0.467249 -0.140902 -0.145594 -0.038920 -0.247731 0.008440 0.009415 -0.006613 -0.205924 0.057214 -0.083890 0.00000 -7.52829772e-01 -1.25493533e+00 4.38274121e-01 1.69176716e+02 -8.36309423e+00 1.35738510e+02 -1.17850557e+01 8.61511513e+00 1.11824502e+02 -8.6107 -0.0005 0.0006 0.0008 1.9996 7.1912 12.4825 20.4989 60.4708 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9201 19.9086 60.4580 102.8936 124.5619 197.6082 226.4880 279.9885 326.0422 383.7215 399.6033 402.6398 450.7350 466.7855 536.4280 604.5867 616.2047 636.5241 662.9774 704.5777 721.7908 746.3381 808.3745 820.0810 847.3451 856.6885 921.4015 930.7890 943.8937 973.7004 981.9753 990.8165 992.7680 1000.8963 1005.6376 1029.1921 1030.0854 1088.8417 1113.7345 1175.1564 1180.0194 1189.8755 1195.0694 1215.7622 1223.2787 1264.8590 1312.5038 1329.2483 1344.0346 1382.9282 1416.1451 1438.9724 1457.1143 1483.0910 1559.1357 1583.4554 1595.4974 1612.8228 2194.3857 2975.6053 3108.3723 3122.8279 3130.4669 3134.9149 3141.0109 3142.3353 3151.5150 3167.7113 3169.8118 3.9945 4.9225 5.0435 7.0219 8.3273 4.3849 4.1214 5.2520 5.8029 3.8805 4.5798 2.8248 7.7955 3.7863 4.9519 7.7681 6.4442 6.5135 5.4085 1.9051 1.8359 2.0546 2.2043 2.8582 3.5523 1.2576 1.4116 1.4427 1.5629 3.6296 1.4042 2.5530 2.1354 1.3183 3.8515 2.2891 2.9562 1.6070 1.6752 1.0596 2.0835 1.7554 1.1183 1.3200 2.1079 1.4793 5.9959 1.2899 1.2302 8.3326 2.0652 2.2168 2.0923 2.2152 5.6851 5.8782 6.1983 5.9661 12.5873 1.0816 1.0914 1.0870 1.0868 1.0879 1.0917 1.0928 1.0961 1.1016 1.0999 0.0002 0.0011 0.0109 0.0438 0.0761 0.1009 0.1246 0.2426 0.3634 0.3366 0.4309 0.2698 0.9331 0.4861 0.8395 1.6729 1.4417 1.5549 1.4006 0.5572 0.5635 0.6743 0.8487 1.1326 1.5027 0.5438 0.7061 0.7365 0.8204 2.0275 0.7978 1.4767 1.2400 0.7781 2.2949 1.4286 1.8481 1.1225 1.2243 0.8622 1.7093 1.4643 0.9410 1.1496 1.8584 1.3944 6.0857 1.3428 1.3093 9.3892 2.4403 2.7045 2.6174 2.8708 8.1425 8.6837 9.2964 9.1435 35.7115 5.6422 6.2130 6.2457 6.2752 6.2993 6.3459 6.3574 6.4142 6.5126 6.5116 0.1475 2.7066 0.2148 3.5148 2.9680 4.1465 0.8280 0.4695 0.3500 1.7058 0.7995 0.1645 1.4515 5.1548 4.2423 2.4157 0.1098 8.8747 10.9978 49.0887 40.4265 54.0648 21.2056 7.7465 7.2284 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