Gaussian 09 GINC-KIMIK2103 CBGUSER 000143699 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:26CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s1;s2;s5;s6s9;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4086.inp" -scrdir="/scratch/" chk=000143699.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143699 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 2 3 5 7 4 6 8 4 13 14 15 16 9 17 18 10 19 20 11 21 12 22 10 23 24 12 25 26 1.5893 1.5646 1.5421 1.5046 1.5642 1.5367 1.5038 1.5323 1.0951 1.0974 1.0959 1.0962 1.496 1.0983 1.0972 1.4966 1.0974 1.0972 1.3379 1.0859 1.3374 1.0857 1.3384 1.0862 1.0861 1.4381 1.0855 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 1 9 9 17 2 2 2 10 10 19 1 1 11 2 2 12 5 5 10 6 6 9 7 7 12 8 8 11 1 1 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 7 5 7 7 4 6 8 6 8 8 4 13 14 13 14 14 3 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 21 12 22 22 10 23 23 9 24 24 12 25 25 11 26 26 88.2069 117.0294 115.4785 113.6658 111.5248 109.4988 88.5031 116.1359 115.6869 113.6914 111.6188 109.7807 90.5587 116.045 115.1485 114.3429 112.7232 107.5132 90.2807 116.2487 115.429 114.2158 113.1614 107.0815 112.9237 111.0679 109.7561 107.0008 109.3575 106.4991 111.3441 109.6701 111.3369 108.8724 108.3322 107.1614 120.8768 119.0219 120.1013 120.7475 118.8643 120.3855 123.4692 117.4831 118.9819 123.0556 117.7365 119.2052 123.1311 119.8286 117.0228 123.0803 119.8599 117.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 3 5 5 5 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 6 6 1 1 1 13 13 13 14 14 14 1 1 17 17 18 18 2 2 19 19 20 20 1 1 21 21 2 2 22 22 5 5 23 23 7 7 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 12 4 6 8 4 6 8 4 6 8 4 13 14 4 13 14 4 13 14 9 17 18 9 17 18 9 17 18 11 21 11 21 11 21 3 15 16 3 15 16 3 15 16 10 19 20 10 19 20 10 19 20 12 22 12 22 12 22 2 15 16 2 15 16 2 15 16 10 23 10 23 10 23 9 24 9 24 9 24 12 25 12 25 11 26 11 26 6 24 6 24 8 26 8 26 11.5807 127.3599 -101.7728 -104.1964 11.5828 142.4501 124.6418 -119.5791 11.2882 -11.8215 -129.4396 103.7303 107.0403 -10.5778 -137.4079 -128.5845 113.7975 -13.0327 21.0541 -99.1518 143.3492 -79.6207 160.1733 42.6743 154.9182 34.7123 -82.7867 -6.3886 173.6862 92.2779 -87.6473 -141.0378 39.037 -11.8223 -129.1936 104.1445 -129.8398 112.789 -13.8729 105.3104 -12.0608 -138.7227 -37.3013 -157.8645 83.7084 63.2739 -57.2893 -175.7165 -170.8967 68.5401 -49.8871 -9.1571 171.4394 -108.3314 72.2651 124.6665 -54.737 12.0082 131.1615 -105.9701 131.1097 -109.737 13.1314 -105.6911 13.4621 136.3306 -29.9571 153.028 92.552 -84.4629 -152.4752 30.5099 32.7442 -147.8584 153.7752 -26.8273 -90.0082 89.3892 -1.494 -179.9235 178.4304 0.0009 1.4589 -179.4267 -179.1466 -0.0322 2.0235 -177.3655 178.9961 -0.3929 4.5242 -174.6135 -177.0053 3.8571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4929 LenP2D= 17873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.39D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00247 0.00980 0.01173 0.01371 0.01437 0.01643 0.01827 0.01934 0.02168 0.02194 0.02511 0.03037 0.03148 0.03513 0.03920 0.04307 0.05001 0.05036 0.05190 0.05324 0.05608 0.05731 0.06085 0.06270 0.06735 0.07948 0.08698 0.09122 0.09428 0.09509 0.09916 0.10546 0.11283 0.13778 0.15977 0.15985 0.15994 0.16007 0.16024 0.16263 0.18461 0.20619 0.21916 0.22008 0.24382 0.26031 0.26758 0.27230 0.28813 0.30728 0.31023 0.31250 0.32859 0.33811 0.33944 0.33981 0.33987 0.34053 0.34191 0.34262 0.34397 0.35263 0.35281 0.35306 0.35339 0.35358 0.35657 0.37987 0.53788 0.54732 0.57855 RFO step: Lambda=-4.60542353D-08. 1 2 3 0.00127166 0.00000103 0.00000000 0.00000089 0.00000049 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.03306 2.98966 2.94505 2.86057 2.98933 2.94495 2.86063 2.96197 2.08745 2.08516 2.08513 2.08745 2.86745 2.09984 2.09379 2.86745 2.09376 2.09984 2.58037 2.07834 2.58031 2.07837 2.57040 2.07458 2.07456 2.78654 2.07322 2.07322 1.55879 2.00071 2.01368 1.96853 1.97777 1.92179 1.55902 2.00076 2.01339 1.96885 1.97751 1.92178 1.58270 1.98423 1.98664 1.99513 1.99534 1.90524 1.58268 1.98686 1.98412 1.99554 1.99486 1.90523 1.96920 1.89381 1.89968 1.90759 1.93476 1.85489 1.96884 1.89985 1.89358 1.93482 1.90785 1.85500 2.14819 2.03432 2.10066 2.14836 2.03417 2.10065 2.10463 2.07353 2.10481 2.10446 2.07376 2.10477 2.12082 2.09714 2.06502 2.12085 2.09710 2.06504 0.00109 2.00651 -2.01667 -2.00384 0.00158 2.26159 2.01909 -2.25868 0.00133 -0.00110 -2.04410 2.04270 2.03317 -0.00982 -2.20621 -2.05161 2.18858 -0.00781 0.64214 -1.47432 2.79739 -1.10791 3.05881 1.04733 2.94708 0.83062 -1.18086 -0.03574 3.11141 1.72620 -1.40984 -2.33392 0.81323 -0.00110 -2.04517 2.04155 -2.03561 2.20350 0.00704 2.04914 0.00507 -2.19139 -0.64445 -2.79966 1.47196 1.10610 -1.04911 -3.06068 -2.94900 1.17897 -0.83260 0.03385 -3.11315 -1.72807 1.40811 2.33183 -0.81517 0.00112 2.03754 -2.03206 2.03450 -2.21227 0.00132 -2.03501 0.00140 2.21499 -0.68567 2.47800 1.42295 -1.69657 -2.82136 0.34230 0.68605 -2.47708 2.82176 -0.34137 -1.42224 1.69782 0.03693 -3.12629 -3.11042 0.00955 -0.03683 3.12659 3.11037 -0.00940 0.00024 -3.11944 3.11936 -0.00032 0.00046 3.12062 -3.11989 0.00026 0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00014 -0.00007 -0.00013 0.00006 -0.00003 -0.00003 0.00007 -0.00003 0.00001 -0.00004 0.00001 -0.00005 0.00003 0.00004 -0.00004 0.00003 0.00003 0.00001 0.00003 -0.00003 0.00005 0.00002 0.00000 0.00001 0.00014 -0.00001 -0.00001 0.00005 0.00008 -0.00005 -0.00010 -0.00007 0.00008 0.00000 0.00009 0.00003 -0.00024 0.00017 -0.00005 -0.00008 -0.00026 0.00006 -0.00015 0.00016 0.00021 0.00002 -0.00014 -0.00005 -0.00011 0.00006 0.00017 -0.00015 0.00011 0.00000 0.00010 0.00001 -0.00007 0.00013 -0.00015 0.00010 0.00002 -0.00003 -0.00008 0.00010 -0.00012 0.00002 0.00003 -0.00001 -0.00002 0.00005 -0.00007 0.00002 0.00009 -0.00008 -0.00002 -0.00007 0.00000 0.00006 -0.00008 0.00000 0.00007 -0.00101 -0.00125 -0.00121 -0.00093 -0.00118 -0.00114 -0.00108 -0.00132 -0.00128 0.00102 0.00128 0.00117 0.00111 0.00137 0.00126 0.00106 0.00133 0.00122 0.00063 0.00052 0.00054 0.00059 0.00047 0.00050 0.00070 0.00059 0.00062 0.00048 0.00052 0.00047 0.00051 0.00034 0.00037 0.00102 0.00116 0.00108 0.00097 0.00111 0.00103 0.00109 0.00124 0.00116 0.00106 0.00106 0.00117 0.00098 0.00098 0.00109 0.00099 0.00098 0.00110 0.00133 0.00128 0.00121 0.00115 0.00143 0.00138 -0.00103 -0.00120 -0.00100 -0.00139 -0.00156 -0.00136 -0.00109 -0.00126 -0.00106 0.00010 0.00034 0.00022 0.00046 0.00020 0.00044 -0.00037 -0.00089 -0.00046 -0.00098 -0.00056 -0.00108 0.00042 0.00013 0.00039 0.00009 -0.00047 -0.00012 -0.00042 -0.00007 -0.00018 0.00035 -0.00043 0.00009 -0.00048 -0.00082 -0.00019 -0.00053 0.00013 -0.00003 -0.00012 0.00001 0.00014 -0.00005 -0.00005 0.00002 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00006 -0.00003 -0.00001 0.00000 -0.00011 0.00000 0.00000 0.00003 0.00015 -0.00004 -0.00004 -0.00029 0.00015 -0.00006 0.00010 0.00005 -0.00002 -0.00029 0.00015 0.00003 0.00011 0.00008 0.00001 -0.00003 -0.00015 0.00001 0.00008 0.00007 0.00002 0.00001 -0.00014 0.00005 -0.00002 0.00000 0.00000 -0.00008 0.00005 0.00012 -0.00002 0.00015 -0.00011 -0.00011 -0.00003 -0.00004 0.00010 -0.00006 -0.00010 0.00012 -0.00002 0.00011 0.00002 -0.00012 0.00019 -0.00011 -0.00008 0.00004 0.00000 -0.00005 0.00006 0.00004 -0.00010 -0.00031 -0.00034 0.00004 -0.00030 -0.00033 0.00004 -0.00063 -0.00066 -0.00028 0.00031 0.00026 0.00031 0.00047 0.00042 0.00047 0.00040 0.00035 0.00040 -0.00028 -0.00030 -0.00035 -0.00036 -0.00038 -0.00043 -0.00006 -0.00008 -0.00013 -0.00017 -0.00023 -0.00033 -0.00038 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-0.00008 -0.00042 3.03311 2.98977 2.94486 2.86044 2.98952 2.94487 2.86054 2.96206 2.08745 2.08512 2.08512 2.08746 2.86741 2.09985 2.09379 2.86742 2.09378 2.09985 2.58037 2.07834 2.58034 2.07836 2.57039 2.07458 2.07457 2.78656 2.07321 2.07321 1.55886 2.00093 2.01360 1.96838 1.97741 1.92202 1.55897 2.00095 2.01348 1.96860 1.97740 1.92187 1.58265 1.98408 1.98678 1.99499 1.99546 1.90529 1.58271 1.98679 1.98414 1.99545 1.99493 1.90526 1.96910 1.89390 1.89967 1.90769 1.93469 1.85488 1.96909 1.89967 1.89383 1.93473 1.90771 1.85489 2.14826 2.03429 2.10062 2.14828 2.03428 2.10061 2.10479 2.07347 2.10471 2.10474 2.07356 2.10467 2.12080 2.09715 2.06503 2.12083 2.09713 2.06501 -0.00022 2.00493 -2.01784 -2.00507 0.00007 2.26049 2.01738 -2.26066 -0.00024 0.00022 -2.04256 2.04418 2.03476 -0.00803 -2.20447 -2.05015 2.19026 -0.00619 0.64249 -1.47410 2.79759 -1.10769 3.05891 1.04741 2.94772 0.83113 -1.18037 -0.03543 3.11169 1.72634 -1.40972 -2.33407 0.81305 0.00022 -2.04374 2.04298 -2.03442 2.20480 0.00834 2.05051 0.00655 -2.18991 -0.64260 -2.79774 1.47396 1.10784 -1.04730 -3.05879 -2.94754 1.18050 -0.83098 0.03571 -3.11141 -1.72612 1.40994 2.33413 -0.81299 -0.00023 2.03611 -2.03346 2.03293 -2.21391 -0.00030 -2.03652 -0.00018 2.21343 -0.68508 2.47867 1.42367 -1.69577 -2.82065 0.34310 0.68506 -2.47855 2.82066 -0.34295 -1.42360 1.69597 0.03778 -3.12603 -3.10955 0.00983 -0.03763 3.12613 3.10970 -0.00972 0.00003 -3.11915 3.11907 -0.00011 -0.00019 3.11962 -3.11997 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.005886 0.001272 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.914665e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 2 3 5 7 4 6 8 4 13 14 15 16 9 17 18 10 19 20 11 21 12 22 10 23 24 12 25 26 1.605 1.5821 1.5585 1.5137 1.5819 1.5584 1.5138 1.5674 1.1046 1.1034 1.1034 1.1046 1.5174 1.1112 1.108 1.5174 1.108 1.1112 1.3655 1.0998 1.3654 1.0998 1.3602 1.0978 1.0978 1.4746 1.0971 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 5 1 1 1 4 4 6 1 1 1 4 4 13 2 2 2 3 3 15 1 1 1 9 9 17 2 2 2 10 10 19 1 1 11 2 2 12 5 5 10 6 6 9 7 7 12 8 8 11 1 1 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 5 7 5 7 7 4 6 8 6 8 8 4 13 14 13 14 14 3 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 21 12 22 22 10 23 23 9 24 24 12 25 25 11 26 26 89.3119 114.6321 115.3756 112.7884 113.3181 110.1106 89.3255 114.6351 115.3589 112.8069 113.3031 110.1098 90.6818 113.6881 113.8259 114.3126 114.3245 109.1622 90.6808 113.8385 113.6817 114.3359 114.2969 109.1616 112.8266 108.5074 108.8434 109.2967 110.8534 106.2776 112.8065 108.8533 108.4942 110.8569 109.3117 106.2835 123.0823 116.5578 120.3591 123.0917 116.5495 120.3581 120.5865 118.8044 120.5969 120.5764 118.8177 120.5943 121.5142 120.1574 118.3171 121.5156 120.1549 118.318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3 3 3 5 5 5 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 3 3 3 7 7 7 2 2 3 3 5 5 1 1 1 6 6 6 8 8 8 1 1 1 4 4 4 8 8 8 1 1 4 4 6 6 1 1 1 13 13 13 14 14 14 1 1 17 17 18 18 2 2 19 19 20 20 1 1 21 21 2 2 22 22 5 5 23 23 7 7 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 12 12 12 4 6 8 4 6 8 4 6 8 4 13 14 4 13 14 4 13 14 9 17 18 9 17 18 9 17 18 11 21 11 21 11 21 3 15 16 3 15 16 3 15 16 10 19 20 10 19 20 10 19 20 12 22 12 22 12 22 2 15 16 2 15 16 2 15 16 10 23 10 23 10 23 9 24 9 24 9 24 12 25 12 25 11 26 11 26 6 24 6 24 8 26 8 0.0626 114.9648 -115.5464 -114.8115 0.0907 129.5794 115.6851 -129.4127 0.076 -0.0632 -117.1184 117.038 116.4923 -0.5628 -126.4064 -117.5487 125.3961 -0.4475 36.792 -84.4723 160.2787 -63.4788 175.2568 60.0078 168.8552 47.5909 -67.6582 -2.0476 178.2707 98.9038 -80.778 -133.7238 46.5944 -0.0632 -117.1797 116.9723 -116.632 126.2515 0.4035 117.4071 0.2906 -125.5574 -36.9241 -160.4087 84.337 63.3748 -60.1098 -175.3641 -168.9654 67.55 -47.7043 1.9393 -178.3706 -99.0113 80.6788 133.6039 -46.706 0.0641 116.7423 -116.4286 116.5684 -126.7535 0.0756 -116.5977 0.0804 126.9095 -39.286 141.9787 81.5292 -97.206 -161.6522 19.6126 39.3076 -141.9261 161.6748 -19.5589 -81.4882 97.2781 2.1157 -179.1232 -178.2141 0.5469 -2.1101 179.1403 178.2112 -0.5385 0.0137 -178.7306 178.7261 -0.0181 0.0264 178.7983 -178.7567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:26CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s1;s2;s5;s6s9;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.589305 0.000000 1.564594 2.195047 0.000000 2.200621 1.564202 1.532325 0.000000 1.542089 2.670486 2.600567 3.231813 0.000000 2.653138 1.536732 3.447257 2.596147 2.980022 0.000000 1.504615 2.616694 2.537575 3.394950 2.488141 3.753215 0.000000 2.619003 1.503794 3.154758 2.537990 3.915372 2.487383 2.900675 0.000000 2.532389 2.892650 3.289126 3.331377 1.495951 2.493198 3.788255 4.313548 0.000000 2.924306 2.505071 3.636635 3.089119 2.497491 1.496567 4.234086 3.814526 1.338382 0.000000 2.473868 2.892669 3.349119 3.840832 3.653718 4.053596 1.337908 2.440571 4.773434 4.919071 0.000000 2.897564 2.471142 3.581546 3.482243 4.237469 3.554467 2.441587 1.337414 5.001643 4.760796 1.438104 0.000000 2.269759 3.075713 1.095097 2.220501 2.707398 4.064696 3.284111 4.204976 3.264382 3.860583 4.290160 4.654922 0.000000 2.260848 2.860837 1.097364 2.202566 3.474120 4.296288 2.628412 3.362783 4.345053 4.677616 3.200396 3.496344 1.768248 0.000000 3.081141 2.272445 2.219597 1.095901 4.279498 3.335762 4.004310 2.647302 4.416035 4.051375 4.170258 3.570017 2.930623 2.417284 0.000000 2.871696 2.262958 2.207054 1.096216 3.454661 2.700088 4.255432 3.423087 3.114071 2.779335 4.836688 4.486491 2.425773 3.035740 1.763076 0.000000 2.191348 3.253817 3.527902 4.141810 1.098312 3.385987 2.573235 4.258438 2.098797 2.997169 3.632450 4.365151 3.733405 4.268436 5.147965 4.444537 0.000000 2.173876 3.515772 2.720402 3.700737 1.097206 3.975320 2.922887 4.760269 2.128339 3.334085 4.229094 4.990994 2.437769 3.492689 4.713821 3.849232 1.759157 0.000000 3.553530 2.168230 4.029030 2.818546 3.991116 1.097427 4.668759 2.798708 3.330327 2.122863 4.819197 4.050258 4.637127 4.820016 3.291244 2.735733 4.471136 4.920490 0.000000 3.115992 2.189163 4.224422 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5.690652 4.838930 0.000000 3.629786 2.233711 4.186708 3.088470 4.733848 2.755444 4.001459 1.099827 4.992371 4.240871 3.480385 2.142901 5.099855 4.639629 2.984809 3.657834 4.842724 5.691329 2.625720 2.842840 5.100476 0.000000 3.491881 4.020736 3.848978 4.322342 2.261178 3.508386 4.735693 5.442148 1.097821 2.139031 5.876225 6.179315 3.291317 4.827683 5.423780 4.115310 2.846685 2.465415 4.296750 3.945463 4.921383 6.071104 0.000000 4.021287 3.491452 4.324717 3.847600 3.508445 2.261324 5.441987 4.735437 2.138995 1.097811 6.178907 5.875855 4.120982 5.426077 4.824993 3.288210 3.945552 4.296662 2.465565 2.847458 6.070846 4.921220 2.477717 0.000000 3.526771 4.059128 4.426099 4.852281 4.549088 5.290462 2.138535 3.445724 5.876925 6.160829 1.097100 2.216473 5.369756 4.173175 4.865766 5.922811 4.362861 4.855828 6.011111 5.156390 2.472512 4.352325 6.793182 7.236901 0.000000 4.058911 3.526837 4.850262 4.426511 5.291864 4.548435 3.445754 2.138479 6.161322 5.876783 2.216482 1.097099 5.921306 4.860818 4.174749 5.370979 5.159825 6.012636 4.854214 4.362132 4.352362 2.472430 7.237477 6.792758 2.515407 0.000000 1.5794098 0.9265564 0.8126632 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4925 LenP2D= 17805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.63D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.694476209645 -464.772914627901 -0.078438418255 -464.930446706256 -0.157532078355 -464.932417335844 -0.001970629589 -464.934919391971 -0.002502056127 -464.935235943070 -0.000316551099 -464.935248199399 -0.000012256328 -464.935248997274 -0.000000797875 -464.935313112391 -0.000064115117 -464.935313285133 -0.000000172742 -464.935313230559 0.000000054573 -464.935313341366 -0.000000110806 -464.935313349855 -0.000000008490 -464.935313349929 -0.000000000073 -464.935313349976 -0.000000000047 -464.935313349968 0.000000000008 -464.935313350 16 4.631562106042e+02 -2.487568594789e+03 8.552772428773e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23932522e-01 -1.85660772e-02 -7.89092081e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014783433 -0.012476277 -0.000504938 -0.007349408 0.010363226 -0.001062226 -0.006577500 -0.010181695 -0.010423519 0.000558593 0.012511655 -0.009491357 -0.002973878 0.005999803 -0.003215857 -0.004249990 -0.001186197 -0.002204734 -0.016491751 -0.004782363 -0.000043373 -0.016042676 0.001005840 -0.004239307 -0.008243194 -0.012513494 -0.001326095 -0.005768272 0.013110725 0.001512606 0.022113099 -0.007966463 0.007660354 0.023246228 0.007193713 0.004853797 -0.004570286 -0.005845394 -0.001177746 0.005098151 -0.001905872 0.002880049 0.004661303 0.005260714 -0.000612113 -0.006218497 0.001258449 0.003603161 0.005354951 -0.002795676 0.006321005 0.001423592 -0.006522600 -0.002971894 0.002105801 0.007452332 -0.001128046 0.005849060 0.001758957 0.006769253 -0.002692069 -0.008564527 0.000673848 -0.003203323 0.008573153 -0.001007055 -0.007692365 -0.004402951 -0.000180917 -0.007332347 0.004534263 0.000782632 0.006927487 -0.004459880 0.002641828 0.007283858 0.004580560 0.001890644 0.023246228 0.007419859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.945745032936 -464.945808344941 -0.000063312005 -464.945808243483 0.000000101458 -464.945758537599 0.000049705884 -464.945758457376 0.000000080223 -464.945758728456 -0.000000271080 -464.945758823987 -0.000000095531 -464.945758832649 -0.000000008662 -464.945758832885 -0.000000000236 -464.945758832895 -0.000000000010 -464.945758832899 -0.000000000005 -464.945758833 11 4.623994521938e+02 -2.469682317254e+03 8.467859782946e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 2818572288 MDV= 2757694052 LenX= 2757694052 LenY= 2757671707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.908929 -9.908892 -9.896011 -9.895845 -9.893974 -9.893719 -9.893701 -9.893545 -9.893475 -9.893420 -9.884652 -9.884592 -0.789268 -0.723756 -0.700507 -0.693675 -0.638747 -0.618460 -0.563648 -0.557449 -0.520661 -0.503428 -0.448502 -0.442508 -0.430374 -0.410995 -0.403464 -0.395424 -0.371970 -0.367732 -0.343321 -0.337789 -0.331416 -0.327231 -0.306451 -0.304358 -0.293909 -0.264420 -0.263984 -0.251148 -0.239781 -0.207422 -0.177095 -0.057211 -0.016967 0.048090 0.082006 0.093457 0.093810 0.111605 0.117046 0.120374 0.124582 0.132938 0.135413 0.149945 0.154257 0.161425 0.177088 0.182648 0.189947 0.200441 0.204291 0.206980 0.217222 0.226532 0.228088 0.250873 0.255529 0.263081 0.264618 0.278402 0.280409 0.298018 0.310548 0.322379 0.333608 0.344830 0.355057 0.359927 0.362957 0.376596 0.377527 0.393183 0.399088 0.411772 0.413406 0.429881 0.434004 0.447681 0.451894 0.463619 0.478958 0.486502 0.490966 0.506769 0.517055 0.534131 0.563440 0.588999 0.596341 0.623782 0.632727 0.632837 0.650378 0.663489 0.677252 0.738059 0.757486 0.767894 0.895580 0.900808 0.903772 0.917690 0.936389 0.944945 0.979481 0.982332 1.014646 1.039468 1.070396 1.090657 1.108616 1.123735 1.159021 1.159786 1.165623 1.189010 1.227930 1.273499 1.279091 1.335288 1.360015 1.483523 1.501204 1.555663 22.346412 22.467440 22.544151 22.556744 22.600997 22.616975 22.669040 22.684514 22.700664 22.724974 22.751550 22.773351 15.959419 15.957166 15.956520 15.955476 15.955769 15.954362 15.956175 15.956561 15.957567 15.956790 15.958493 15.956204 1.325486 1.492211 1.497801 1.456774 1.557941 1.465375 1.456344 1.462532 1.274897 1.381732 1.406976 0.961339 1.022600 1.175007 0.963772 1.314149 1.042250 1.087508 1.149491 1.219434 1.206772 1.368429 1.243959 1.172486 1.226450 1.119757 1.306397 1.464600 1.432991 1.161249 1.302514 1.369043 1.326075 1.512659 1.126443 1.208588 1.160175 1.305741 1.187339 1.197932 1.162432 1.116768 1.144489 1.193155 1.155987 1.267608 1.072398 1.272309 1.205263 1.545187 1.495769 1.259585 1.457914 1.195114 1.024037 1.165402 1.308902 1.094932 1.460669 1.197218 1.428742 1.290226 1.346462 1.684404 1.395032 1.664126 1.545747 1.892001 1.753021 1.832039 1.851645 1.903270 1.618386 2.309072 1.530379 1.755308 1.796990 1.515706 1.533160 1.994650 2.855148 1.752405 2.331912 2.362770 2.655704 1.863178 2.057308 1.919111 2.041102 2.611839 1.844735 1.751559 2.123268 2.130337 2.624887 2.242699 2.346809 2.031355 2.979285 2.886373 2.846110 3.047661 2.929138 2.871088 2.794115 3.019240 3.118188 2.992064 2.939666 2.617016 2.710904 2.542740 2.696012 2.682687 2.727919 2.856224 2.783317 2.768876 2.663430 2.981723 2.886168 2.870702 2.966108 3.257456 57.410701 57.402606 57.389725 57.411818 57.402914 57.403062 57.409224 57.409952 57.391862 57.389372 57.377531 57.388019 4.623994521938D+02 PT1143.900S 2017-07-19T08:30:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C C C H H H H H H H H H H H H H H 0.325523 0.257252 -0.536213 -0.555900 -0.589646 -0.546736 -0.312721 -0.327321 -0.208914 -0.216162 -0.244299 -0.238814 0.230981 0.235169 0.236086 0.243890 0.233734 0.210876 0.210302 0.240480 0.239575 0.246453 0.212054 0.215946 0.219060 0.219343 0.00000 -9.89372 -9.89370 -9.89355 -9.89347 -9.89342 -9.88465 -9.88459 -0.78927 -0.72376 -0.70051 -0.69367 -0.63875 -0.61846 -0.56365 -0.55745 -0.52066 -0.50343 -0.44850 -0.44251 -0.43037 -0.41099 -0.40346 -0.39542 -0.37197 -0.36773 -0.34332 -0.33779 -0.33142 -0.32723 -0.30645 -0.30436 -0.29391 -0.26442 -0.26398 -0.25115 -0.23978 -0.20742 -0.17710 -0.05721 -0.01697 0.04809 0.08201 0.09346 0.09381 0.11160 0.11705 0.12037 0.12458 0.13294 0.13541 0.14995 0.15426 0.16143 0.17709 0.18265 0.18995 0.20044 0.20429 0.20698 0.21722 0.22653 0.22809 0.25087 0.25553 0.26308 0.26462 0.27840 0.28041 0.29802 0.31055 0.32238 0.33361 0.34483 0.35506 0.35993 0.36296 0.37660 0.37753 0.39318 0.39909 0.41177 0.41341 0.42988 0.43400 0.44768 0.45189 0.46362 0.47896 0.48650 0.49097 0.50677 0.51705 0.53413 0.56344 0.58900 0.59634 0.62378 0.63273 0.63284 0.65038 0.66349 0.67725 0.73806 0.75749 0.76789 0.89558 0.90081 0.90377 0.91769 0.93639 0.94495 0.97948 0.98233 1.01465 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.17439 0.81388 0.72722 0.54666 0.87104 0.84689 0.84715 -0.05840 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0.51325 0.27905 0.50792 0.26725 0.51568 0.25796 0.51568 0.25793 0.51601 0.26968 0.51601 0.26962 0.51616 0.26900 0.51616 0.26901 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C C C H H H H H H H H H H H H H H 0.279899 0.279300 -0.520270 -0.520431 -0.555183 -0.554861 -0.304263 -0.304314 -0.202800 -0.202804 -0.244058 -0.244061 0.225847 0.232948 0.233025 0.225915 0.224803 0.207683 0.207699 0.224826 0.226356 0.226394 0.214308 0.214367 0.214840 0.214836 0.00000 -1.21236372e-01 1.07473320e-05 -4.36524341e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3082 0.0000 -0.1110 0.3275 -69.5021 -67.0282 -75.0234 -0.0060 1.4085 0.0415 1.0158 3.4897 -4.5055 -0.0060 1.4085 0.0415 9.1397 0.6594 3.1863 0.1149 0.2254 5.9549 2.5026 0.2766 3.2173 -0.0280 -1173.2397 -621.7530 -451.9614 -0.4020 23.1202 -0.2386 -0.3478 -17.4381 -0.6423 -296.7856 -302.8069 -188.9707 0.0292 0.4915 -0.0164 0 -464.9457588 4.812E-9 2.253E-5 0.7552258,2.5945221,-3.3497478,-0.0044619,1.0471904,0.0308831 C01 [X(C12H14)] -0.1212364 0.0000107 -0.0436524 @ -0.000017981 -0.000026520 0.000061788 -0.000000610 0.000026671 0.000115697 0.000012229 -0.000035905 0.000010400 0.000039835 0.000023338 -0.000042917 0.000015631 0.000001632 -0.000026959 0.000014563 -0.000008447 -0.000030865 -0.000024382 -0.000001843 -0.000032125 -0.000052720 0.000036331 -0.000037990 -0.000001462 -0.000013464 -0.000017984 0.000016070 -0.000011332 -0.000012070 0.000008664 0.000014653 -0.000007527 0.000016184 -0.000031982 0.000010663 0.000003842 -0.000005591 -0.000014249 -0.000010511 -0.000000048 -0.000000754 -0.000001366 0.000004203 -0.000003621 -0.000002631 0.000006314 -0.000005344 0.000003805 0.000002476 -0.000004467 -0.000003460 0.000010842 -0.000004247 -0.000005231 -0.000004738 -0.000007530 -0.000016115 0.000012681 0.000001218 0.000002231 0.000004208 0.000024959 0.000002286 -0.000013134 0.000026039 -0.000001740 0.000008059 -0.000008662 -0.000001166 0.000004026 0.000007348 -0.000000024 0.000002832 0.000001911 0.000004059 -0.000005259 -0.000002710 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:26CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s1;s2;s5;s6s9;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000143699 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:26CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s1;s2;s5;s6s9;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15589.inp" -scrdir="/scratch/" chk=000143699-Freq.chk nprocshared=8 mem=21GB #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 000143699 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000094 0.000022 0.007765 0.002587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.757907e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 695.5511381216 148 344 148 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:26CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s1;s2;s5;s6s9;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.605026 0.000000 1.582059 2.240096 0.000000 2.240242 1.581883 1.567406 0.000000 1.558456 2.662701 2.615658 3.374759 0.000000 2.662702 1.558403 3.376215 2.615747 2.904175 0.000000 1.513747 2.636277 2.586555 3.353163 2.518431 3.842758 0.000000 2.636062 1.513780 3.351492 2.586210 3.843738 2.518401 2.902077 0.000000 2.562430 2.957495 3.143030 3.464016 1.517386 2.500482 3.872143 4.352216 0.000000 2.958019 2.562091 3.466142 3.141808 2.500602 1.517392 4.352000 3.872134 1.360194 0.000000 2.532281 2.963125 3.501333 3.818263 3.684675 4.225156 1.365474 2.478662 4.912365 5.112195 0.000000 2.962905 2.532394 3.816590 3.501951 4.226293 3.683998 2.478674 1.365441 5.112531 4.912207 1.474572 0.000000 2.264362 3.017515 1.104630 2.258907 2.663678 3.781938 3.387553 4.320104 2.874216 3.411455 4.476029 4.866828 0.000000 2.265127 3.016878 1.103417 2.258111 3.424791 4.349734 2.654452 3.770563 4.174854 4.560568 3.430033 3.925235 1.799419 0.000000 3.018279 2.265113 2.258240 1.103403 4.349480 3.424034 3.774677 2.654176 4.558662 4.172944 3.929452 3.432068 3.061097 2.476604 0.000000 3.016385 2.264125 2.258714 1.104630 3.778015 2.663769 4.320526 3.388144 3.406468 2.871118 4.867983 4.477082 2.476715 3.061555 1.799401 0.000000 2.182412 3.098362 3.559691 4.170174 1.111188 3.159479 2.650184 3.971931 2.156752 2.957808 3.614909 4.185202 3.750830 4.278377 5.076150 4.638511 0.000000 2.184454 3.576607 2.845030 3.990208 1.107988 3.967551 2.815112 4.735963 2.174183 3.394867 4.139655 4.950441 2.635444 3.440560 4.920187 4.394054 1.775544 0.000000 3.577004 2.184526 3.992534 2.846201 3.967687 1.107972 4.735345 2.814288 3.394855 2.174220 4.949228 4.138342 4.399268 4.921075 3.439892 2.638117 4.266766 4.997764 0.000000 3.097022 2.182192 4.170368 3.559635 3.158797 1.111187 3.968864 2.650747 2.957591 2.156948 4.182324 3.613773 4.641055 5.074880 4.278027 3.751011 3.011326 4.266123 1.775599 0.000000 2.233764 3.629961 3.089710 4.188728 2.754846 4.732617 1.099808 4.001434 4.240678 4.991978 2.142926 3.480389 3.657413 2.987368 4.644456 5.100264 2.840264 2.626487 5.690652 4.838929 0.000000 3.629786 2.233712 4.186708 3.088470 4.733848 2.755444 4.001459 1.099827 4.992370 4.240872 3.480386 2.142901 5.099855 4.639629 2.984809 3.657834 4.842724 5.691329 2.625720 2.842840 5.100476 0.000000 3.491881 4.020735 3.848978 4.322342 2.261177 3.508386 4.735693 5.442148 1.097821 2.139030 5.876224 6.179315 3.291317 4.827682 5.423780 4.115310 2.846685 2.465415 4.296750 3.945462 4.921383 6.071103 0.000000 4.021288 3.491452 4.324718 3.847600 3.508445 2.261325 5.441988 4.735438 2.138995 1.097812 6.178907 5.875856 4.120982 5.426077 4.824993 3.288210 3.945552 4.296663 2.465565 2.847458 6.070847 4.921220 2.477717 0.000000 3.526771 4.059128 4.426100 4.852281 4.549088 5.290462 2.138535 3.445724 5.876924 6.160829 1.097100 2.216473 5.369756 4.173175 4.865767 5.922811 4.362860 4.855828 6.011111 5.156390 2.472512 4.352325 6.793182 7.236901 0.000000 4.058911 3.526837 4.850262 4.426510 5.291864 4.548435 3.445754 2.138478 6.161322 5.876783 2.216483 1.097098 5.921306 4.860818 4.174749 5.370979 5.159825 6.012636 4.854214 4.362132 4.352361 2.472430 7.237476 6.792758 2.515407 0.000000 C12H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.1284 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:26CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2s3;s1;s2;s1;s2;s5;s6s9;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5794099 0.9265563 0.8126632 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= 5050 NPrTT= 25494 LenC2= 4925 LenP2D= 17805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.63D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.729036237255 -464.798488723718 -0.069452486463 -464.940667771478 -0.142179047760 -464.941262638185 -0.000594866707 -464.945280593661 -0.004017955476 -464.945760933299 -0.000480339638 -464.945771290324 -0.000010357025 -464.945748398322 0.000022892002 -464.945748680483 -0.000000282160 -464.945748689754 -0.000000009271 -464.945748731626 -0.000000041872 -464.945748739473 -0.000000007847 -464.945748739704 -0.000000000231 -464.945748739714 -0.000000000010 -464.945748739722 -0.000000000008 -464.945748740 15 4.623995129150e+02 -2.469682336630e+03 8.467859368537e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 2818572288 MDV= 2757693804 LenX= 2757693804 LenY= 2757671459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453391. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.57D-15 1.23D-09 XBig12= 2.76D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.57D-15 1.23D-09 XBig12= 8.56D+01 2.48D+00. 78 vectors produced by pass 2 Test12= 5.57D-15 1.23D-09 XBig12= 1.99D-01 5.78D-02. 78 vectors produced by pass 3 Test12= 5.57D-15 1.23D-09 XBig12= 4.10D-05 8.41D-04. 40 vectors produced by pass 4 Test12= 5.57D-15 1.23D-09 XBig12= 8.59D-09 9.97D-06. 3 vectors produced by pass 5 Test12= 5.57D-15 1.23D-09 XBig12= 4.28D-13 6.39D-08. 3 vectors produced by pass 6 Test12= 5.57D-15 1.23D-09 XBig12= 3.15D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.493 -0.003 125.901 -7.763 -0.002 86.967 218.122 -0.014 268.603 -22.157 -0.006 140.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT860.800S 2017-07-19T08:32:13.000+02:00 -9.90893 -9.90889 -9.89601 -9.89585 -9.89398 -9.89372 -9.89370 -9.89355 -9.89348 -9.89342 -9.88465 -9.88459 -0.78927 -0.72376 -0.70051 -0.69368 -0.63875 -0.61846 -0.56365 -0.55745 -0.52066 -0.50343 -0.44850 -0.44251 -0.43037 -0.41099 -0.40346 -0.39543 -0.37197 -0.36773 -0.34332 -0.33779 -0.33142 -0.32723 -0.30645 -0.30436 -0.29391 -0.26442 -0.26398 -0.25115 -0.23978 -0.20742 -0.17710 -0.05721 -0.01697 0.04809 0.08202 0.09345 0.09382 0.11160 0.11705 0.12037 0.12458 0.13294 0.13541 0.14994 0.15426 0.16142 0.17708 0.18265 0.18995 0.20044 0.20429 0.20698 0.21722 0.22653 0.22809 0.25087 0.25553 0.26308 0.26461 0.27840 0.28041 0.29802 0.31057 0.32238 0.33360 0.34481 0.35504 0.35993 0.36297 0.37660 0.37753 0.39319 0.39908 0.41177 0.41341 0.42988 0.43400 0.44769 0.45189 0.46362 0.47896 0.48653 0.49096 0.50679 0.51706 0.53414 0.56344 0.58902 0.59635 0.62378 0.63273 0.63284 0.65041 0.66350 0.67725 0.73805 0.75748 0.76791 0.89558 0.90081 0.90377 0.91769 0.93638 0.94496 0.97948 0.98235 1.01465 1.03947 1.07039 1.09066 1.10862 1.12373 1.15902 1.15978 1.16562 1.18901 1.22793 1.27349 1.27909 1.33529 1.36001 1.48353 1.50120 1.55566 22.34641 22.46744 22.54415 22.55675 22.60100 22.61698 22.66904 22.68451 22.70066 22.72497 22.75155 22.77335 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C C C H H H H H H H H H H H H H H 0.279947 0.279381 -0.520281 -0.520446 -0.555174 -0.554857 -0.304284 -0.304342 -0.202834 -0.202832 -0.244052 -0.244063 0.225845 0.232941 0.233019 0.225911 0.224795 0.207687 0.207702 0.224817 0.226349 0.226385 0.214327 0.214385 0.214837 0.214836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.279947 0.279381 -0.061495 -0.061517 -0.122691 -0.122338 -0.077935 -0.077957 0.011493 0.011553 -0.029215 -0.029227 0.00000 -1.22373958e-01 1.10279941e-04 4.00507404e-02 1.30492959e+02 -2.73961566e-03 1.25901040e+02 -7.76293868e+00 -1.92247863e-03 8.69673234e+01 -20.2446 -16.0378 -9.9585 -0.0006 -0.0004 -0.0003 69.8858 127.1429 158.7635 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.8422 127.1222 158.7586 237.0081 252.0178 288.0404 386.9421 404.3479 419.3249 433.7915 476.4453 536.5892 559.3964 616.1977 624.9166 690.3621 719.0723 744.2371 759.9210 795.7920 811.7727 869.7358 875.7237 920.9668 924.2559 954.1916 958.6937 961.8340 967.9208 976.6982 992.7271 1013.6792 1037.4697 1057.2376 1100.5160 1123.4180 1156.0030 1169.8431 1178.2371 1199.6021 1212.9602 1216.3645 1222.7956 1229.5231 1252.4745 1259.3778 1308.1213 1320.9293 1361.5882 1369.3374 1405.1142 1452.1476 1453.6130 1457.2229 1463.9991 1604.4619 1651.0285 1658.4046 2950.1096 2952.8015 3002.1638 3010.5299 3011.9939 3013.8553 3065.8928 3084.1710 3086.8937 3091.1262 3100.8394 3121.9561 3134.0076 3142.7531 2.4530 2.7444 2.7951 2.1110 2.7647 2.4078 2.5238 3.2961 2.0878 4.7559 2.8542 3.7344 3.8153 3.2237 3.6477 1.4162 1.4731 3.6408 1.1960 1.4224 3.3280 2.0589 2.1553 2.5110 3.2096 2.1571 1.2540 1.7763 2.1039 1.2952 1.7912 2.0347 2.4230 2.7968 2.9523 1.9917 1.3724 2.3503 1.1634 1.2403 1.2255 1.2977 1.2435 1.3343 1.5552 1.4527 1.5284 1.7724 1.5056 1.6696 1.7731 1.0862 1.0805 1.0938 1.1096 9.3329 6.0869 6.5459 1.0626 1.0625 1.0574 1.0693 1.0959 1.0897 1.1070 1.0849 1.0862 1.1070 1.0847 1.0943 1.1009 1.0993 0.0070 0.0261 0.0415 0.0699 0.1035 0.1177 0.2226 0.3175 0.2163 0.5273 0.3817 0.6335 0.7034 0.7212 0.8393 0.3977 0.4488 1.1881 0.4069 0.5307 1.2921 0.9176 0.9739 1.2548 1.6154 1.1572 0.6791 0.9682 1.1613 0.7280 1.0401 1.2319 1.5366 1.8418 2.1067 1.4810 1.0805 1.8951 0.9516 1.0516 1.0623 1.1312 1.0955 1.1885 1.4374 1.3575 1.5410 1.8221 1.6446 1.8445 2.0626 1.3495 1.3451 1.3685 1.4012 14.1555 9.7759 10.6072 5.4489 5.4582 5.6149 5.7102 5.8579 5.8319 6.1305 6.0803 6.0984 6.2319 6.1448 6.2839 6.3706 6.3969 0.0019 0.0928 0.0754 0.0873 0.0004 0.2947 1.2837 0.6124 9.9480 1.2214 1.0947 0.3660 6.1846 0.3339 0.0603 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