Gaussian 09 GINC-KIMIK2033 CBGUSER 000290520 EM64L-G09RevD.01 12-Apr-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 254.22069999999985 0 1 AuxInfo=1/0/N:19,21,20,17,18,15,16,14,13,11,12,10,7,9,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s8;s1s6;s4;s5s9;s7s11;s6;s7;s8;s14s15;s9;s10;s16;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18853.inp" -scrdir="/scratch/" chk=000290520.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 000290520 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 14 12 12 12 12 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 5 10 3 4 5 6 7 8 11 12 10 14 13 15 9 16 12 18 19 13 22 23 24 17 25 17 26 20 27 28 21 29 30 31 32 21 33 34 1.4204 1.3095 1.4405 1.4015 1.4469 1.4285 1.4171 1.4424 1.4452 1.3775 1.4818 1.3899 1.4439 1.4156 1.4209 1.4293 1.4295 1.4315 1.4965 1.3614 1.0918 1.0913 1.09 1.4097 1.0898 1.3856 1.0897 1.3737 1.091 1.0898 1.3729 1.0896 1.0987 1.0987 1.1042 1.4232 1.0887 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 3 3 4 2 2 6 2 2 8 1 1 2 3 3 10 3 3 13 4 4 9 8 8 12 1 1 6 4 4 13 5 5 9 7 7 11 6 6 17 7 7 17 8 8 20 14 14 15 9 9 21 10 10 10 30 30 31 16 16 21 18 18 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 10 4 5 5 6 7 7 8 11 11 2 12 12 10 14 14 13 15 15 9 16 16 12 18 18 6 19 19 13 22 22 9 23 23 11 24 24 17 25 25 17 26 26 20 27 27 15 28 28 21 29 29 30 31 32 31 32 32 21 33 33 20 34 34 120.393 120.9225 118.5229 120.5546 120.0803 119.679 120.2408 119.3025 118.2473 122.4501 120.5645 119.2581 120.1774 116.8668 119.2271 123.9061 118.5451 119.0304 122.4244 119.2993 122.0669 118.6338 120.4776 119.2846 120.2379 123.5725 117.509 118.9184 121.4785 117.823 120.6985 120.1886 120.2401 119.5713 121.1276 117.8769 120.9955 120.4359 120.6895 118.8746 120.2553 119.3667 120.378 120.9756 118.6476 120.3768 120.8105 119.0721 120.1174 120.6453 118.5197 120.835 111.3762 111.3792 111.5738 108.4876 106.8981 106.8992 120.277 120.8204 118.9025 120.1837 120.8908 118.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 10 10 5 5 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 11 11 2 2 8 8 1 1 2 2 3 3 14 14 3 3 10 10 3 3 15 15 3 3 13 13 4 4 16 16 4 4 9 9 8 8 18 18 8 8 12 12 1 1 1 6 6 6 4 4 22 22 6 6 25 25 7 7 26 26 8 8 27 27 9 9 29 29 16 16 33 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 5 5 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 16 16 16 16 12 12 12 12 18 18 18 18 19 19 19 19 19 19 13 13 13 13 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 2 12 6 19 6 7 6 7 8 11 8 11 1 12 1 12 10 14 10 14 13 15 13 15 9 16 9 16 13 22 13 22 9 23 9 23 1 19 1 19 17 25 17 25 11 24 11 24 17 26 17 26 12 18 12 18 20 27 20 27 5 23 5 23 21 29 21 29 30 31 32 30 31 32 7 24 7 24 15 28 15 28 14 28 14 28 21 33 21 33 20 34 20 34 18 34 18 34 -0.0012 179.9972 -0.0016 179.9965 179.9979 -0.0027 -0.0018 179.9976 179.9997 0.0031 -0.0007 -179.9972 0.0029 -179.9955 -179.9968 0.0048 -0.0008 179.9999 179.9998 0.0005 0.0005 -179.9993 179.9999 0.0001 -0.0044 179.9964 179.992 -0.0072 -0.0014 179.9989 -179.9979 0.0025 179.9978 -0.0013 -0.0038 179.9971 0.0026 -179.9955 -179.9981 0.0038 -0.0009 -179.9998 179.9998 0.0009 0.0012 -179.9994 -179.999 0.0004 -0.0004 -179.9995 179.9999 0.0008 0.0055 -179.9958 -179.9953 0.0034 179.998 -0.0037 -0.0012 179.9971 -0.0013 179.9978 179.9999 -0.0009 -0.0023 179.997 179.9964 -0.0043 119.347 -119.3932 -0.0214 -60.6548 60.605 179.9769 -0.0008 179.9999 179.9989 -0.0005 0.0007 -179.9999 179.9996 -0.001 -0.0001 -179.9994 179.999 -0.0003 -0.0021 179.9962 179.9996 -0.0021 -0.001 -179.9997 179.9997 0.001 0.0032 -179.9981 -179.9951 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10424 LenP2D= 34472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.39D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00813 0.01234 0.01437 0.01603 0.01649 0.01661 0.01680 0.01689 0.01727 0.01733 0.01758 0.01768 0.01880 0.01916 0.01947 0.01955 0.01999 0.02008 0.02037 0.02065 0.02071 0.02093 0.02103 0.02104 0.02126 0.02164 0.02171 0.02221 0.02265 0.07244 0.07455 0.13076 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16018 0.16110 0.16157 0.21356 0.22013 0.22156 0.22536 0.22786 0.23528 0.23838 0.24566 0.24859 0.24952 0.25000 0.25001 0.25027 0.26125 0.31545 0.32712 0.33147 0.33451 0.33827 0.33853 0.34628 0.34644 0.34770 0.34817 0.34835 0.34843 0.34853 0.34855 0.34910 0.34952 0.34978 0.37350 0.37952 0.38189 0.38717 0.38920 0.39683 0.39836 0.40359 0.41522 0.41982 0.42234 0.42243 0.43202 0.44101 0.46217 0.47910 0.48293 0.48403 0.50210 0.50959 0.60305 RFO step: Lambda=-1.31741883D-06. 1 2 0.00063959 0.00000024 0.00000016 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D95 D96 D97 D98 2.66254 2.52033 2.71064 2.70543 2.74109 2.72319 2.72099 2.74760 2.72793 2.64615 2.78101 2.67638 2.72282 2.69281 2.74489 2.70688 2.70027 2.71333 2.86194 2.62385 2.06697 2.06903 2.07170 2.67853 2.06810 2.65824 2.07181 2.64285 2.06760 2.07011 2.63610 2.07150 2.09141 2.09140 2.07861 2.70151 2.07047 2.06986 2.08532 2.11291 2.05869 2.11158 2.08625 2.09647 2.10046 2.08030 2.05352 2.14936 2.13304 2.06621 2.08394 2.05937 2.07546 2.14835 2.06224 2.07557 2.14537 2.07557 2.14848 2.05914 2.09811 2.08409 2.10099 2.14370 2.04082 2.09866 2.12466 2.08729 2.07124 2.11688 2.06551 2.10080 2.11656 2.07002 2.09661 2.10534 2.09427 2.08358 2.10294 2.08122 2.09902 2.11876 2.09310 2.07132 2.10659 2.08564 2.09095 2.11283 2.06739 2.10297 1.94556 1.94559 1.89982 1.87217 1.89985 1.89986 2.10251 2.09262 2.08806 2.08905 2.10249 2.09165 0.00000 -3.14159 -0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00001 3.14158 -3.14158 -0.00001 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 2.09566 -2.09601 -0.00016 -1.04591 1.04560 3.14146 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00002 0.00021 0.00007 -0.00021 0.00016 -0.00001 -0.00003 -0.00028 0.00008 -0.00016 -0.00003 0.00000 0.00022 -0.00008 -0.00006 -0.00003 0.00002 0.00005 -0.00012 -0.00029 0.00009 0.00001 -0.00004 -0.00006 -0.00005 -0.00006 -0.00004 -0.00013 0.00006 -0.00002 -0.00012 -0.00003 -0.00004 -0.00004 0.00002 0.00012 -0.00006 -0.00002 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00007 -0.00010 -0.00003 0.00004 -0.00001 0.00004 -0.00004 0.00000 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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 2.66257 2.52075 2.71083 2.70498 2.74150 2.72318 2.72098 2.74696 2.72811 2.64590 2.78081 2.67641 2.72336 2.69262 2.74480 2.70683 2.70028 2.71344 2.86163 2.62332 2.06719 2.06905 2.07159 2.67834 2.06796 2.65813 2.07170 2.64263 2.06775 2.07006 2.63588 2.07141 2.09129 2.09128 2.07865 2.70173 2.07030 2.06979 2.08521 2.11283 2.05883 2.11152 2.08608 2.09657 2.10054 2.08040 2.05367 2.14912 2.13292 2.06635 2.08391 2.05952 2.07536 2.14831 2.06203 2.07547 2.14569 2.07570 2.14787 2.05962 2.09808 2.08369 2.10141 2.14380 2.03997 2.09942 2.12466 2.08694 2.07159 2.11676 2.06529 2.10113 2.11662 2.07038 2.09619 2.10536 2.09389 2.08394 2.10304 2.08138 2.09876 2.11862 2.09272 2.07185 2.10661 2.08601 2.09057 2.11283 2.06749 2.10287 1.94597 1.94598 1.90015 1.87249 1.89909 1.89910 2.10229 2.09243 2.08847 2.08933 2.10200 2.09185 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 2.09524 -2.09548 -0.00010 -1.04635 1.04612 3.14149 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000062 0.003472 0.000640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.202303e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 5 10 3 4 5 6 7 8 11 12 10 14 13 15 9 16 12 18 19 13 22 23 24 17 25 17 26 20 27 28 21 29 30 31 32 21 33 34 1.409 1.3337 1.4344 1.4317 1.4505 1.441 1.4399 1.454 1.4436 1.4003 1.4716 1.4163 1.4409 1.425 1.4525 1.4324 1.4289 1.4358 1.5145 1.3885 1.0938 1.0949 1.0963 1.4174 1.0944 1.4067 1.0964 1.3985 1.0941 1.0955 1.395 1.0962 1.1067 1.1067 1.1 1.4296 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 3 3 4 2 2 6 2 2 8 1 1 2 3 3 10 3 3 13 4 4 9 8 8 12 1 1 6 4 4 13 5 5 9 7 7 11 6 6 17 7 7 17 8 8 20 14 14 15 9 9 21 10 10 10 30 30 31 16 16 21 18 18 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 10 4 5 5 6 7 7 8 11 11 2 12 12 10 14 14 13 15 15 9 16 16 12 18 18 6 19 19 13 22 22 9 23 23 11 24 24 17 25 25 17 26 26 20 27 27 15 28 28 21 29 29 30 31 32 31 32 32 21 33 33 20 34 34 119.48 121.0611 117.9544 120.9845 119.5334 120.1191 120.3475 119.1925 117.6581 123.1495 122.2141 118.385 119.4009 117.9932 118.9153 123.0915 118.1579 118.9215 122.9207 118.9213 123.0987 117.98 120.2127 119.4094 120.3779 122.8249 116.9305 120.2446 121.7339 119.5927 118.6734 121.2881 118.3448 120.3671 121.27 118.6033 120.1268 120.627 119.9928 119.3802 120.4899 119.2451 120.2651 121.3962 119.9257 118.6782 120.6989 119.4984 119.8027 121.056 118.4525 120.4916 111.4726 111.4738 108.8514 107.2673 108.8532 108.8542 120.4647 119.8981 119.6372 119.6937 120.4638 119.8425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D94 D95 D96 D97 10 10 5 5 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 11 11 2 2 8 8 1 1 2 2 3 3 14 14 3 3 10 10 3 3 15 15 3 3 13 13 4 4 16 16 4 4 9 9 8 8 18 18 8 8 12 12 1 1 1 6 6 6 4 4 22 22 6 6 25 25 7 7 26 26 8 8 27 27 9 9 29 29 16 16 33 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 5 5 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 16 16 16 16 12 12 12 12 18 18 18 18 19 19 19 19 19 19 13 13 13 13 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 2 12 6 19 6 7 6 7 8 11 8 11 1 12 1 12 10 14 10 14 13 15 13 15 9 16 9 16 13 22 13 22 9 23 9 23 1 19 1 19 17 25 17 25 11 24 11 24 17 26 17 26 12 18 12 18 20 27 20 27 5 23 5 23 21 29 21 29 30 31 32 30 31 32 7 24 7 24 15 28 15 28 14 28 14 28 21 33 21 33 20 34 20 34 18 34 18 -0.0002 180.0 -0.0003 -179.9991 -179.9999 -0.0002 -0.0001 179.9997 179.9999 0.0001 0.0001 180.0002 0.0004 -179.9999 -179.9998 0.0 -0.0004 179.9994 -180.0001 -0.0004 0.0002 -179.9996 179.9999 0.0001 -0.0001 180.0 179.9997 -0.0002 0.0 -180.0001 -179.9999 0.0 179.9997 -0.0003 -0.0001 179.9999 0.0006 -180.0006 -179.9992 -0.0004 0.0003 -179.9995 180.0001 0.0003 -0.0001 179.9999 179.9997 -0.0003 0.0002 -179.9999 -179.9996 0.0003 0.0001 180.0 -180.0 -0.0001 180.0 -0.0001 0.0 179.9999 0.0 -180.0 -179.9999 0.0001 0.0001 -179.9999 180.0 0.0001 120.0726 -120.0925 -0.0089 -59.9262 59.9086 179.9922 0.0001 180.0 -179.9998 0.0001 0.0 -180.0 179.9998 -0.0002 -0.0002 179.9998 179.9999 -0.0001 0.0 -180.0 -179.9999 0.0001 0.0 -180.0 179.9999 -0.0001 0.0 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 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8.259081 4.856202 2.493727 2.503702 8.599277 0.000000 4.975568 4.907884 6.310868 4.683137 4.091179 6.914691 7.331433 3.479244 2.182428 6.268192 5.995121 2.694155 7.157007 8.330616 8.681726 3.925802 9.111609 1.096189 7.327074 3.442766 2.167801 6.241979 2.470298 8.126143 8.946099 9.504716 5.019646 10.198146 0.000000 3.173440 4.875201 4.254277 6.286548 4.401587 2.906006 5.313133 7.149597 6.809757 2.178434 7.019177 5.530706 6.624908 2.996693 5.331195 8.559506 4.348809 7.993219 1.106724 9.489436 9.240690 8.099327 5.598599 7.479809 2.451382 6.356414 9.037848 4.846562 8.022491 0.000000 3.173566 4.875235 4.254224 6.286588 4.401697 2.905903 5.313031 7.149689 6.809899 2.178447 7.019167 5.530864 6.624839 2.996472 5.331024 8.559595 4.348587 7.993391 1.106721 9.489558 9.240848 8.099325 5.598797 7.479717 2.451094 6.356232 9.037907 4.846304 8.022690 1.782359 0.000000 2.478365 4.809643 4.636733 6.200801 3.887217 3.487795 5.943925 6.774534 6.128592 2.140107 7.208243 4.726499 7.106338 4.087127 6.284151 8.203966 5.502224 7.138867 1.099954 8.946837 8.477052 8.250498 4.516016 8.084585 3.747030 7.368945 8.851855 6.157930 6.982657 1.794852 1.794860 0.000000 7.591948 5.936237 7.188699 4.699362 6.218836 8.419433 7.426101 3.458436 3.939496 8.529379 5.075004 5.368371 6.451205 9.645225 8.815999 2.164240 9.815777 3.430984 9.957994 1.095647 2.189346 4.497532 5.991084 6.959179 10.588046 9.206492 2.469754 10.860411 4.344623 10.546147 10.546264 10.037017 0.000000 7.063210 6.219719 7.640888 5.418344 5.900932 8.577680 8.311899 3.964827 3.459531 8.250406 6.346146 4.650433 7.703284 9.950233 9.734804 3.442177 10.461789 2.166788 9.487560 2.191304 1.095324 6.150322 4.815581 8.465429 10.729415 10.359101 4.332251 11.553945 2.506505 10.148065 10.148240 9.289806 2.516434 0.000000 0.6545578 0.2357568 0.1735185 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= 229 229 229 230 230 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10390 LenP2D= 34323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.362689444396 -823.455613081533 -0.092923637137 -823.582716759843 -0.127103678311 -823.594442866218 -0.011726106375 -823.615619949489 -0.021177083271 -823.617318656551 -0.001698707062 -823.617563979668 -0.000245323117 -823.617579485885 -0.000015506217 -823.617582193864 -0.000002707980 -823.617492017115 0.000090176749 -823.617492154725 -0.000000137611 -823.617492235299 -0.000000080574 -823.617492370270 -0.000000134971 -823.617492385800 -0.000000015530 -823.617492386931 -0.000000001131 -823.617492387032 -0.000000000101 -823.617492387072 -0.000000000040 -823.617492387048 0.000000000024 -823.617492387 18 8.201532235091e+02 -4.879813620828e+03 1.752400051527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97173762e-01 -7.62364560e-01 -8.71486151e-06 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 7 6 6 6 6 6 6 6 6 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 0.025402146 0.005047156 0.000001279 -0.013828535 0.009893858 0.000002568 0.010570491 0.007121792 -0.000001135 0.006747946 -0.013963812 -0.000003457 -0.025120339 0.001739859 -0.000003833 0.017748015 0.014376311 0.000000084 0.003940991 -0.012835503 -0.000000590 -0.000571415 -0.015021855 -0.000000725 0.002911908 0.016926251 0.000000338 -0.014843085 -0.010248524 0.000007076 0.021417394 0.007171891 0.000004291 0.014672346 0.002148963 -0.000000296 -0.020142250 -0.004332637 0.000000464 -0.015426260 0.000915525 -0.000001907 0.004838223 -0.009970493 0.000000857 -0.015666448 -0.006418817 0.000001607 -0.012727724 0.004403293 0.000000613 -0.010360090 0.009675485 -0.000002446 -0.002605695 0.013343715 0.000002052 0.015147059 0.001224286 0.000001159 0.014325781 -0.006192255 0.000002031 -0.002167307 -0.003241787 -0.000001221 -0.001603217 0.002349525 -0.000000028 -0.000392049 -0.004314779 -0.000000342 -0.001698460 0.002550580 0.000000051 -0.000803930 -0.004331387 -0.000000634 0.002777496 -0.001840688 0.000000329 -0.003651596 -0.001455451 -0.000000321 0.000808635 0.004242669 0.000000547 -0.004974025 -0.001708514 -0.002879711 -0.004971320 -0.001710831 0.002874732 0.003416887 -0.003936435 -0.000001672 0.002925066 -0.003767945 -0.000001530 0.003903359 0.002160553 -0.000000229 0.025402146 0.008072819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.624193244741 -823.624231620089 -0.000038375347 -823.624213945930 0.000017674159 -823.624234814328 -0.000020868398 -823.624235566232 -0.000000751905 -823.624235606607 -0.000000040375 -823.624235619154 -0.000000012547 -823.624235619910 -0.000000000756 -823.624235620029 -0.000000000119 -823.624235620009 0.000000000020 -823.624235620007 0.000000000002 -823.624235620 11 8.193847038546e+02 -4.855120623529e+03 1.740502549006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.993647 -9.951161 -9.938067 -9.926551 -9.925633 -9.925486 -9.924664 -9.924258 -9.921608 -9.921486 -9.917126 -9.916819 -9.916576 -9.914707 -9.914276 -9.911725 -9.910601 -9.910549 -9.909302 -9.905578 -9.890771 -0.865575 -0.805883 -0.793343 -0.760813 -0.731378 -0.716323 -0.703950 -0.691395 -0.665767 -0.649709 -0.643798 -0.583965 -0.576804 -0.568479 -0.564988 -0.537138 -0.510924 -0.486861 -0.473100 -0.466780 -0.453977 -0.436656 -0.420866 -0.415562 -0.404840 -0.394948 -0.392970 -0.388101 -0.376642 -0.367438 -0.367353 -0.359563 -0.349929 -0.344091 -0.343856 -0.338172 -0.323647 -0.321177 -0.316334 -0.304251 -0.295394 -0.293252 -0.265887 -0.259308 -0.246409 -0.230311 -0.211773 -0.201406 -0.182245 -0.100570 -0.068896 -0.049087 -0.047377 -0.018456 -0.002920 0.049724 0.058536 0.086152 0.089279 0.103063 0.104496 0.114380 0.115978 0.120563 0.128687 0.134021 0.137760 0.143665 0.148534 0.163712 0.169113 0.177724 0.182425 0.186011 0.191189 0.199091 0.204288 0.206407 0.212331 0.220328 0.231809 0.233796 0.247691 0.248279 0.254513 0.261050 0.261285 0.266928 0.273273 0.279715 0.283905 0.292075 0.292253 0.295362 0.303758 0.313060 0.321380 0.324838 0.331181 0.331348 0.336043 0.344072 0.347777 0.348993 0.356494 0.362757 0.366644 0.367390 0.369864 0.374710 0.384719 0.387260 0.388185 0.395543 0.395887 0.400859 0.408252 0.409733 0.417370 0.420036 0.430760 0.432979 0.437892 0.461037 0.461674 0.474336 0.478440 0.490056 0.503986 0.504997 0.521450 0.526897 0.528427 0.533056 0.562601 0.566190 0.583291 0.588569 0.595884 0.602274 0.624518 0.629040 0.630143 0.630660 0.641234 0.661254 0.677945 0.680576 0.703287 0.718023 0.734198 0.735646 0.762664 0.786394 0.808779 0.832260 0.857551 0.886203 0.887273 0.913920 0.934646 0.948258 0.959377 0.963471 0.971251 0.986333 0.992355 1.000295 1.008997 1.028970 1.033187 1.049205 1.071178 1.087294 1.107550 1.123452 1.144889 1.158282 1.168527 1.179317 1.187130 1.201332 1.208197 1.237555 1.269866 1.277839 1.312848 1.355333 1.362440 1.411527 1.431072 1.450358 1.489851 1.512530 22.249596 22.441021 22.492843 22.525180 22.554846 22.571864 22.601080 22.616005 22.623068 22.647488 22.655734 22.680926 22.702972 22.712361 22.754193 22.760622 22.772638 22.788333 22.789561 22.835049 31.568698 22.045318 15.954813 15.952540 15.951323 15.952853 15.953018 15.952541 15.953146 15.950948 15.953197 15.954343 15.954672 15.954675 15.953507 15.954157 15.955278 15.954215 15.955387 15.954206 15.952477 15.955034 1.783190 1.556364 1.495002 1.515474 1.570156 1.637040 1.620412 1.598187 1.673289 1.647493 1.563779 1.554247 1.564643 1.428699 1.553255 1.492091 1.566205 1.174084 1.354644 1.382635 1.495199 1.272862 1.320202 1.357953 1.397388 1.304829 0.931997 1.350482 1.483258 0.926059 1.345801 1.325403 1.503993 1.342381 0.947366 1.198805 1.490720 1.107716 1.447513 1.020001 1.555739 1.581182 1.104688 1.156399 1.246026 1.189951 1.232116 1.913606 1.294180 1.457428 1.413253 1.524244 1.488291 1.503782 1.544035 1.655632 1.765723 1.172337 1.256873 1.185788 1.131749 1.800486 1.198553 1.203768 1.153786 1.156890 1.131799 1.101051 1.300486 1.134837 1.850861 1.562396 1.253812 1.265115 1.323511 1.362054 1.583747 1.074042 1.310892 1.285540 1.837878 1.232261 1.152737 1.218239 1.517528 1.521515 1.209568 1.743096 1.340355 1.615048 1.590746 1.325402 1.255860 1.316263 1.891857 1.465916 1.380963 1.842945 1.418548 1.914566 1.964038 1.872064 2.071712 1.429296 1.738960 2.096077 1.428569 1.533394 1.820340 1.884255 1.437582 1.486298 2.257187 1.532978 2.120029 1.971453 2.177214 2.043453 1.868869 2.393261 1.515369 2.145810 2.145363 1.514352 2.223976 1.507269 2.306974 2.221416 2.247526 1.502141 1.563289 2.658321 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0.01491 -0.01890 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15977 0.83024 0.88644 0.76867 0.94593 1.13905 0.83510 -0.09478 0.26307 0.28572 1.17427 0.81365 0.74607 0.48924 0.92485 0.91991 0.78337 -0.16175 -0.05635 0.21976 1.17430 0.81363 0.74782 0.49313 0.92527 0.92316 0.77027 -0.11287 -0.07097 0.21880 1.17432 0.81373 0.74867 0.48494 0.91680 0.91747 0.77784 -0.22153 -0.15602 0.21788 1.17434 0.81373 0.75852 0.40728 0.91436 0.88718 0.79094 0.03483 0.12096 0.22319 1.17432 0.81377 0.74856 0.47848 0.92528 0.91007 0.78135 -0.17832 -0.09694 0.21564 1.17434 0.81379 0.75479 0.44588 0.92773 0.91595 0.77035 -0.09758 -0.39117 0.20446 1.17433 0.81372 0.74853 0.49503 0.91679 0.91360 0.77435 -0.07651 -0.13982 0.21802 1.17434 0.81377 0.75334 0.46905 0.92840 0.91354 0.76797 -0.08264 -0.42922 0.21201 1.17445 0.81383 0.76763 0.39265 0.89025 0.91236 0.73525 0.06734 0.07692 0.21552 1.17435 0.81396 0.74794 0.56934 0.94109 0.92070 0.75736 0.17493 0.10189 0.24595 1.17436 0.81387 0.74999 0.60186 0.92234 0.94551 0.74863 0.31410 0.16489 0.23724 1.17436 0.81395 0.74856 0.56972 0.92258 0.93300 0.76050 0.17450 0.15543 0.25181 1.17437 0.81397 0.74954 0.59405 0.92885 0.93158 0.75335 0.12068 0.09254 0.25286 1.17438 0.81398 0.75202 0.56639 0.91610 0.94261 0.75211 0.08090 0.21238 0.24892 1.17436 0.81399 0.75050 0.54748 0.91944 0.93868 0.76103 0.01960 0.18259 0.24874 1.17440 0.81410 0.75263 0.54087 0.94151 0.91577 0.75228 0.13562 -0.01911 0.24503 1.17438 0.81397 0.75286 0.56037 0.91469 0.94458 0.75401 0.07764 0.20689 0.24859 1.17418 0.81427 0.72450 0.71938 0.91459 0.90422 0.91886 0.20595 0.21734 0.19826 1.17441 0.81410 0.75353 0.54104 0.93312 0.91952 0.75116 0.08575 0.03802 0.24734 1.17441 0.81413 0.75341 0.54282 0.94240 0.91232 0.75246 0.13213 -0.01694 0.24534 0.51857 0.25523 0.51206 0.21911 0.51548 0.24668 0.51685 0.23723 0.51559 0.23900 0.51925 0.25596 0.51585 0.25627 0.51637 0.23283 0.50691 0.26491 0.50691 0.26492 0.50714 0.23070 0.51597 0.25549 0.51589 0.25329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C 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 -0.019204 0.146979 0.117466 0.325909 -0.125318 0.227799 0.481472 0.161959 0.479449 -0.046197 -0.447507 -0.672797 -0.504405 -0.411790 -0.459797 -0.356416 -0.253092 -0.447987 -0.791559 -0.257987 -0.252495 0.226198 0.268830 0.237837 0.245928 0.245403 0.224789 0.227881 0.250801 0.228179 0.228170 0.262156 0.228537 0.230814 0.00000 -2.96486643e-01 -7.61367414e-01 -2.34975434e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7536 -1.9352 -0.0001 2.0768 -95.7863 -110.4772 -128.2942 -0.4058 0.0005 0.0002 15.7329 1.0420 -16.7749 -0.4058 0.0005 0.0002 4.8107 -45.5251 0.0661 3.1785 3.6704 0.0160 -4.4358 3.9370 0.0190 0.0004 -5148.4106 -2116.8130 -148.9758 47.5540 -0.0127 84.0547 0.0104 -0.0185 -0.0020 -1184.6950 -1122.8078 -431.3847 -0.0016 -0.0043 0.9738 0 -823.6242356 2.955E-9 1.122E-4 11.6970285,0.7747254,-12.4717539,-0.3017357,0.0003947,0.0001425 C01 [X(C20H13N1)] -0.2964866 -0.7613674 -0.0000235 @ 0.000154570 0.000170994 0.000000595 0.000167619 -0.000232579 0.000000048 -0.000097959 -0.000106447 -0.000000038 0.000093439 0.000266038 -0.000000179 0.000227240 0.000202968 0.000000349 0.000096300 0.000075929 -0.000000160 -0.000260983 0.000100261 -0.000000070 -0.000110299 0.000052517 -0.000000147 -0.000125834 -0.000009952 0.000000049 -0.000414061 -0.000178724 -0.000000863 -0.000366638 -0.000205751 0.000000089 -0.000123054 -0.000057299 -0.000000073 0.000388436 -0.000012671 0.000000051 -0.000073339 -0.000096067 0.000000025 0.000042998 0.000054943 0.000000078 0.000131407 -0.000022850 0.000000141 0.000023111 0.000079481 -0.000000014 0.000184979 -0.000056868 0.000000046 0.000153537 -0.000221591 -0.000001003 -0.000026537 -0.000138503 -0.000000069 -0.000121280 0.000110538 -0.000000009 0.000102555 -0.000015159 0.000000070 -0.000026979 0.000011325 0.000000067 0.000055526 0.000023763 -0.000000047 0.000074346 0.000013385 0.000000055 -0.000026181 0.000049167 -0.000000039 -0.000094227 -0.000055075 -0.000000055 0.000028942 -0.000039925 0.000000008 0.000011350 -0.000039517 -0.000000077 0.000055612 0.000091574 0.000006934 0.000055959 0.000092122 -0.000005797 -0.000066275 0.000066782 -0.000000008 -0.000077300 -0.000002353 0.000000023 -0.000036981 0.000029542 0.000000021 254.22069999999985 AuxInfo=1/0/N:19,21,20,17,18,15,16,14,13,11,12,10,7,9,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s8;s1s6;s4;s5s9;s7s11;s6;s7;s8;s14s15;s9;s10;s16;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000290520 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:19,21,20,17,18,15,16,14,13,11,12,10,7,9,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s8;s1s6;s4;s5s9;s7s11;s6;s7;s8;s14s15;s9;s10;s16;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25710.inp" -scrdir="/scratch/" chk=000290520-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 000290520 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 14 12 12 12 12 12 12 12 12 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 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 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 2 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000444 0.000115 0.003730 0.000886 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.454556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1471.6091597977 236 556 236 70 70 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:19,21,20,17,18,15,16,14,13,11,12,10,7,9,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s8;s1s6;s4;s5s9;s7s11;s6;s7;s8;s14s15;s9;s10;s16;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.503621 0.000000 2.874996 1.434408 0.000000 3.806471 1.431650 2.495243 0.000000 1.408958 1.450520 2.472288 2.508339 0.000000 2.464224 2.484345 1.441047 3.803336 2.824837 0.000000 4.314816 2.490705 1.439885 2.895667 3.799010 2.499317 0.000000 4.296189 2.488815 3.813104 1.453967 2.887668 4.972376 4.349307 0.000000 3.736751 2.854784 4.288422 2.503310 2.465947 5.125425 5.190784 1.452531 0.000000 1.333704 2.839320 2.496626 4.270016 2.369270 1.471645 3.825903 5.106665 4.833983 0.000000 4.963633 2.460113 2.842264 1.443559 3.804611 4.283271 2.465938 2.548202 3.850725 5.134391 0.000000 2.412841 2.461513 3.752749 2.874976 1.400283 4.225007 4.951192 2.498105 1.428919 3.631050 4.316768 0.000000 5.162037 2.839767 2.471316 2.473910 4.289927 3.798732 1.440853 3.816555 4.976316 4.966619 1.388483 5.143040 0.000000 3.759247 3.770184 2.460917 4.956046 4.241118 1.416282 2.853335 6.240114 6.511157 2.539196 5.126668 5.641280 4.293451 0.000000 5.148889 3.782302 2.467461 4.320281 4.939208 2.857098 1.424975 5.773579 6.570180 4.327974 3.781347 6.201942 2.517602 2.454310 0.000000 5.726037 3.822643 5.031229 2.537813 4.318408 6.293476 5.286993 1.432421 2.472649 6.525242 3.025575 3.786185 4.413696 7.490773 6.691716 0.000000 4.925989 4.269857 2.835456 5.159121 5.110167 2.461770 2.458331 6.570378 7.123076 3.830141 4.923985 6.482456 3.794885 1.417415 1.406679 7.656689 0.000000 4.897687 4.290617 5.724144 3.814653 3.773359 6.521911 6.598462 2.493934 1.435833 6.100740 5.040775 2.485661 6.271372 7.919957 7.990425 2.829667 8.558487 0.000000 2.429410 4.353574 3.890180 5.783760 3.741677 2.589325 5.087983 6.571669 6.157191 1.514476 6.622789 4.839379 6.345748 3.010196 5.284244 7.999210 4.427608 7.320895 0.000000 6.508946 4.956735 6.266917 3.814276 5.146246 7.438642 6.644345 2.468801 2.843859 7.475443 4.423767 4.272750 5.811563 8.705941 8.058912 1.398537 8.972149 2.442402 8.887872 0.000000 6.162595 5.151426 6.564855 4.323024 4.930037 7.541752 7.216698 2.869583 2.464563 7.296517 5.274922 3.765271 6.622161 8.899919 8.639794 2.454982 9.378765 1.394963 8.591667 1.429577 0.000000 5.943907 3.455154 3.935953 2.199937 4.699517 5.376990 3.447230 2.791497 4.230346 6.201516 1.093794 4.982160 2.140485 6.190886 4.655642 2.708496 5.890608 5.202155 7.698667 4.053613 5.141474 0.000000 2.604578 3.448096 4.618925 3.969758 2.148339 4.832932 5.908779 3.493108 2.195995 3.934941 5.411080 1.094881 6.204279 6.226027 7.086371 4.666426 7.215319 2.724439 4.876268 4.913636 4.115126 6.066771 0.000000 6.230694 3.936059 3.461024 3.466121 5.386160 4.681792 2.188689 4.703994 5.958747 5.948023 2.158185 6.216504 1.096295 4.935199 2.750081 5.069226 4.149200 7.193244 7.265733 6.455360 7.408186 2.463575 7.285942 0.000000 4.110005 4.659815 3.457890 5.932575 4.881690 2.180176 3.947569 7.148595 7.270351 2.781492 6.197129 6.257910 5.387821 1.094389 3.438236 8.449927 2.174581 8.641543 2.653527 9.616371 9.706118 7.269252 6.694290 6.011698 0.000000 6.220916 4.667451 3.460352 4.964515 5.920525 3.953443 2.181520 6.404678 7.350670 5.424290 4.137052 7.123410 2.755293 3.447908 1.096353 7.152466 2.176073 8.741708 6.355160 8.546356 9.266542 4.824609 8.055538 2.532317 4.341350 0.000000 6.386754 4.204095 5.200310 2.785336 4.988051 6.569831 5.152036 2.193779 3.471527 7.023345 2.707610 4.683694 4.043123 7.636838 6.488949 1.094126 7.598959 3.923463 8.529859 2.149803 3.437941 2.028309 5.636669 4.491306 8.657932 6.789438 0.000000 5.892823 5.365295 3.930901 6.230044 6.175207 3.448447 3.449194 7.651768 8.218270 4.712565 5.901230 7.556964 4.683847 2.176740 2.170373 8.707813 1.095455 9.653564 5.059138 10.037772 10.469501 6.816390 8.259081 4.856202 2.493727 2.503702 8.599276 0.000000 4.975568 4.907884 6.310868 4.683136 4.091180 6.914691 7.331433 3.479244 2.182429 6.268192 5.995121 2.694155 7.157007 8.330617 8.681726 3.925802 9.111609 1.096189 7.327074 3.442766 2.167801 6.241979 2.470298 8.126143 8.946099 9.504716 5.019646 10.198146 0.000000 3.173441 4.875201 4.254277 6.286548 4.401587 2.906006 5.313133 7.149597 6.809757 2.178435 7.019177 5.530707 6.624907 2.996693 5.331194 8.559507 4.348809 7.993220 1.106724 9.489436 9.240690 8.099327 5.598600 7.479810 2.451382 6.356414 9.037847 4.846562 8.022492 0.000000 3.173567 4.875235 4.254224 6.286588 4.401697 2.905904 5.313031 7.149688 6.809899 2.178447 7.019167 5.530865 6.624839 2.996472 5.331024 8.559596 4.348587 7.993391 1.106721 9.489558 9.240849 8.099325 5.598798 7.479718 2.451094 6.356233 9.037906 4.846304 8.022690 1.782360 0.000000 2.478365 4.809642 4.636733 6.200800 3.887217 3.487795 5.943925 6.774533 6.128591 2.140107 7.208243 4.726499 7.106337 4.087128 6.284151 8.203967 5.502224 7.138867 1.099954 8.946837 8.477052 8.250498 4.516016 8.084585 3.747030 7.368946 8.851854 6.157930 6.982657 1.794853 1.794861 0.000000 7.591948 5.936238 7.188699 4.699362 6.218836 8.419433 7.426101 3.458437 3.939496 8.529379 5.075004 5.368371 6.451205 9.645226 8.815998 2.164239 9.815777 3.430983 9.957994 1.095647 2.189345 4.497532 5.991084 6.959179 10.588045 9.206491 2.469754 10.860410 4.344623 10.546147 10.546264 10.037017 0.000000 7.063210 6.219718 7.640887 5.418343 5.900932 8.577679 8.311898 3.964827 3.459530 8.250405 6.346146 4.650433 7.703283 9.950233 9.734803 3.442176 10.461788 2.166787 9.487560 2.191304 1.095324 6.150322 4.815580 8.465428 10.729414 10.359100 4.332251 11.553944 2.506505 10.148065 10.148239 9.289806 2.516433 0.000000 C20H13N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:19,21,20,17,18,15,16,14,13,11,12,10,7,9,6,8,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2/rA:34N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s3;s4;s8;s1s6;s4;s5s9;s7s11;s6;s7;s8;s14s15;s9;s10;s16;s18s20;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6545579 0.2357568 0.1735185 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= 11628 NPrTT= 60511 LenC2= 10390 LenP2D= 34323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 230 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.385937513437 -823.472493691338 -0.086556177901 -823.581330728755 -0.108837037417 -823.587711753365 -0.006381024609 -823.620343111390 -0.032631358026 -823.623668313923 -0.003325202533 -823.624168858019 -0.000500544096 -823.624194066656 -0.000025208637 -823.624199236625 -0.000005169969 -823.624174183636 0.000025052990 -823.624174204442 -0.000000020806 -823.624174394842 -0.000000190400 -823.624174488135 -0.000000093292 -823.624174510768 -0.000000022634 -823.624174513026 -0.000000002257 -823.624174513178 -0.000000000153 -823.624174513211 -0.000000000033 -823.624174513180 0.000000000031 -823.624174513 18 8.193850899893e+02 -4.855121412457e+03 1.740502988156e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728655. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.14D+03 3.30D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 3.92D+02 4.55D+00. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.47D+00 1.78D-01. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.38D-03 3.35D-03. 86 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.23D-07 2.74D-05. 19 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.28D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 9.54D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.603 -15.805 249.010 0.003 0.000 87.173 1050.627 -92.742 597.668 0.007 0.000 137.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3133.500S 2018-04-12T08:34:56.000+02:00 -13.99364 -9.95116 -9.93806 -9.92655 -9.92563 -9.92548 -9.92466 -9.92425 -9.92160 -9.92148 -9.91712 -9.91681 -9.91657 -9.91470 -9.91427 -9.91172 -9.91059 -9.91054 -9.90930 -9.90557 -9.89077 -0.86557 -0.80588 -0.79334 -0.76081 -0.73137 -0.71632 -0.70395 -0.69139 -0.66577 -0.64971 -0.64380 -0.58396 -0.57680 -0.56847 -0.56498 -0.53714 -0.51092 -0.48685 -0.47310 -0.46678 -0.45398 -0.43665 -0.42086 -0.41556 -0.40484 -0.39495 -0.39297 -0.38810 -0.37664 -0.36743 -0.36735 -0.35956 -0.34993 -0.34409 -0.34385 -0.33817 -0.32365 -0.32117 -0.31633 -0.30425 -0.29539 -0.29325 -0.26589 -0.25931 -0.24641 -0.23031 -0.21177 -0.20140 -0.18225 -0.10057 -0.06889 -0.04908 -0.04737 -0.01845 -0.00292 0.04972 0.05854 0.08616 0.08929 0.10308 0.10451 0.11438 0.11599 0.12057 0.12869 0.13403 0.13777 0.14367 0.14855 0.16372 0.16911 0.17773 0.18243 0.18603 0.19120 0.19911 0.20429 0.20643 0.21234 0.22034 0.23182 0.23381 0.24771 0.24831 0.25453 0.26105 0.26131 0.26695 0.27331 0.27972 0.28393 0.29210 0.29225 0.29539 0.30376 0.31307 0.32138 0.32485 0.33120 0.33137 0.33605 0.34407 0.34779 0.34901 0.35650 0.36276 0.36666 0.36739 0.36987 0.37471 0.38473 0.38728 0.38821 0.39555 0.39590 0.40091 0.40829 0.40975 0.41740 0.42004 0.43077 0.43300 0.43790 0.46104 0.46169 0.47432 0.47844 0.49006 0.50400 0.50499 0.52145 0.52690 0.52843 0.53305 0.56259 0.56619 0.58329 0.58858 0.59590 0.60228 0.62452 0.62904 0.63014 0.63066 0.64124 0.66126 0.67795 0.68058 0.70329 0.71802 0.73420 0.73565 0.76266 0.78639 0.80877 0.83223 0.85754 0.88620 0.88726 0.91392 0.93464 0.94826 0.95938 0.96348 0.97126 0.98632 0.99239 1.00030 1.00900 1.02897 1.03319 1.04921 1.07118 1.08731 1.10759 1.12347 1.14490 1.15828 1.16853 1.17932 1.18712 1.20134 1.20821 1.23755 1.26986 1.27784 1.31283 1.35534 1.36245 1.41153 1.43107 1.45036 1.48985 1.51253 22.24960 22.44103 22.49285 22.52519 22.55485 22.57187 22.60109 22.61601 22.62307 22.64749 22.65574 22.68093 22.70298 22.71237 22.75420 22.76063 22.77264 22.78834 22.78957 22.83506 31.56870 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C 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 -0.019208 0.146955 0.117446 0.325830 -0.125216 0.227770 0.481501 0.161983 0.479482 -0.046200 -0.447523 -0.672799 -0.504386 -0.411798 -0.459779 -0.356443 -0.253089 -0.447994 -0.791549 -0.257977 -0.252490 0.226198 0.268823 0.237829 0.245944 0.245395 0.224780 0.227873 0.250797 0.228180 0.228171 0.262155 0.228531 0.230809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C C C C C C C C C C C C C C C -0.019208 0.146955 0.117446 0.325830 -0.125216 0.227770 0.481501 0.161983 0.479482 -0.046200 -0.221325 -0.403976 -0.266556 -0.165854 -0.214384 -0.131663 -0.025216 -0.197197 -0.073044 -0.029446 -0.021681 0.00000 2.72600213e-01 -7.70281513e-01 2.27915252e-05 4.34602835e+02 -1.58049576e+01 2.49010216e+02 2.82376416e-03 3.47503089e-04 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