Gaussian 09 GINC-KIMIK2064 CBGUSER 000085514 EM64L-G09RevD.01 14-Jun-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 210.1665999999999 0 1 AuxInfo=1/0/N:17,16,14,15,11,10,12,13,9,8,6,7,5,4,3,2,1/E:(3,4)(7,8)/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/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3s5;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9245.inp" -scrdir="/scratch/" chk=000085514.chk nprocshared=4 mem=3GB #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 000085514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 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 15.9949146 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 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 2 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 2 17 3 4 6 7 5 8 6 9 18 12 13 10 19 11 20 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30 1.3905 1.4309 1.3691 1.3767 1.376 1.4453 1.3965 1.3994 1.4231 1.4089 1.0821 1.3937 1.3935 1.3977 1.0848 1.3996 1.0862 1.3936 1.087 1.0868 1.3948 1.0873 1.3949 1.0874 1.3948 1.0861 1.3949 1.0861 1.0861 1.0938 1.0948 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 3 2 2 6 2 2 5 4 4 6 3 3 5 3 3 12 4 4 10 5 5 11 8 8 11 9 9 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 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 17 17 17 17 3 4 4 6 7 7 5 8 8 6 9 9 5 18 18 12 13 13 10 19 19 11 20 20 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 109.6103 125.2112 124.614 110.1748 107.9269 122.8999 129.1732 107.1212 130.2207 122.6582 107.059 118.7764 134.1646 107.7182 125.7941 126.4877 119.8696 119.9411 120.1893 117.552 121.633 120.8149 119.1965 120.7857 120.0178 121.0374 119.4118 119.5508 120.7795 119.5211 119.6995 119.9077 121.0533 119.0374 119.897 120.9817 119.1213 119.9962 120.0067 119.997 120.0049 120.0015 119.9936 120.0048 119.9998 119.9953 107.7124 110.9134 111.7095 108.1093 108.085 110.1696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 2 2 2 1 1 4 4 1 1 3 3 2 2 7 7 2 2 6 6 2 2 8 8 2 2 5 5 4 4 9 9 4 4 6 6 3 3 13 13 3 3 12 12 4 4 19 19 5 5 20 20 8 8 21 21 7 7 23 23 7 7 24 24 12 12 25 25 13 13 26 26 1 1 1 1 1 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 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 17 17 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 4 28 29 30 6 7 6 7 5 8 5 8 5 18 5 18 12 13 12 13 6 9 6 9 10 19 10 19 3 18 3 18 11 20 11 20 14 23 14 23 15 24 15 24 11 21 11 21 10 22 10 22 9 22 9 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 90.0031 -90.0019 178.0021 59.8797 -63.4488 179.9982 0.003 0.0026 -179.9927 179.9961 0.0067 -0.0082 -179.9976 0.004 179.9962 179.9988 -0.009 -90.0023 90.0262 90.0036 -89.968 0.0104 -179.9822 -179.9992 0.0082 -179.9972 -0.0641 0.0148 179.9479 -0.0089 179.9989 179.9819 -0.0102 -0.0259 179.9985 179.984 0.0085 -179.9539 -0.4277 0.0175 179.5438 179.9618 -0.0521 -0.0097 179.9764 -0.0202 179.9765 -179.9539 0.0428 0.0209 -179.9759 179.9966 -0.0002 0.0027 179.9995 -179.994 0.0028 -0.0174 179.8936 -179.5531 0.3578 0.0016 179.9955 -179.9847 0.0092 0.0094 179.9856 -179.9016 0.0747 -0.0015 -179.9778 -179.9954 0.0284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7543 LenP2D= 25318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.12D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00669 0.01180 0.01358 0.01909 0.01947 0.01999 0.02024 0.02047 0.02067 0.02095 0.02117 0.02127 0.02137 0.02148 0.02155 0.02158 0.02159 0.02160 0.02169 0.02174 0.02177 0.02232 0.02389 0.04037 0.10200 0.10859 0.14019 0.15846 0.15960 0.15999 0.15999 0.16000 0.16001 0.16007 0.16025 0.16040 0.16061 0.16102 0.16929 0.21598 0.22002 0.22009 0.22124 0.22625 0.23310 0.23913 0.24620 0.25043 0.25250 0.26409 0.29885 0.34298 0.34367 0.34642 0.35137 0.35163 0.35178 0.35205 0.35253 0.35265 0.35270 0.35283 0.35429 0.35758 0.37101 0.39128 0.39906 0.40418 0.41490 0.42253 0.42774 0.44412 0.44957 0.45454 0.45819 0.46276 0.46533 0.46828 0.46869 0.47113 0.48158 0.50129 0.50675 RFO step: Lambda=-4.32320855D-08. 1 2 0.00088220 0.00000057 0.00000209 0.00000204 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 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 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 2.69841 2.82767 2.68145 2.64165 2.65500 2.77901 2.72405 2.66503 2.72817 2.68609 2.05789 2.69319 2.69360 2.66430 2.06784 2.66055 2.07055 2.69916 2.07056 2.07052 2.66272 2.07038 2.66669 2.06648 2.67499 2.07073 2.67237 2.07091 2.07029 2.08033 2.08674 2.08617 1.92449 2.19413 2.13518 1.93988 1.85975 2.16679 2.25609 1.85446 2.27960 2.14905 1.87344 2.06733 2.34240 1.89666 2.17836 2.20605 2.08006 2.13605 2.06672 2.04095 2.11643 2.12566 2.07634 2.10197 2.10487 2.11641 2.08435 2.08239 2.11617 2.08924 2.07778 2.10962 2.08179 2.09164 2.10245 2.08482 2.09584 2.09926 2.08881 2.09507 2.10523 2.08442 2.09349 2.08305 2.09963 2.10050 1.81602 1.92400 1.92367 1.93255 1.93010 1.93435 1.40499 -1.54149 3.08092 1.00822 -1.13260 -2.99576 0.17886 -0.03072 -3.13929 3.00502 -0.15010 0.03302 -3.12210 0.01555 -3.05983 3.12184 0.04646 -2.72498 0.44595 0.45750 -2.65475 -0.02228 3.11386 3.13157 -0.01547 -3.12157 0.00203 0.00452 3.12812 0.00407 3.07812 -3.13084 -0.05679 0.01602 -3.12749 -3.13283 0.00685 -3.10570 0.05407 0.00772 -3.11570 3.11128 -0.01687 -0.00118 -3.12933 0.00557 3.13757 -3.11793 0.01407 -0.00663 3.13818 3.13689 -0.00149 -0.00458 3.13382 -3.13659 0.00180 -0.00916 -3.14072 3.11416 -0.01741 -0.00397 -3.13567 3.12410 -0.00760 0.00389 -3.13703 3.13542 -0.00550 0.00264 -3.13963 3.13429 -0.00798 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00001 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-0.00039 -0.00003 -0.00005 0.00014 0.00011 0.00004 0.00032 0.00035 0.00063 -0.00025 -0.00026 -0.00060 -0.00061 -0.00011 -0.00001 -0.00008 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 0.00004 -0.00024 -0.00008 -0.00036 0.00005 -0.00005 0.00017 0.00007 0.00012 0.00018 0.00013 0.00020 -0.00009 -0.00010 -0.00010 -0.00011 0.00004 0.00005 0.00003 0.00004 -0.00006 -0.00006 0.00004 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00005 -0.00002 -0.00011 -0.00009 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00009 -0.00008 0.00009 0.00008 0.00009 0.00008 0.00004 0.00012 0.00003 0.00003 -0.00006 0.00003 -0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00009 -0.00014 0.00011 0.00000 0.00000 -0.00005 0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00005 -0.00006 0.00005 0.00001 0.00000 0.00003 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0.00000 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00029 0.00028 -0.00005 0.00001 0.00016 -0.00015 0.00001 -0.00005 0.00004 0.00004 0.00000 -0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00011 -0.00001 0.00004 -0.00003 -0.00003 -0.00006 0.00008 0.00000 -0.00008 0.00008 0.00000 0.00004 -0.00004 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00104 0.00147 0.00093 0.00095 0.00095 0.00038 -0.00013 0.00003 -0.00048 -0.00058 -0.00045 -0.00017 -0.00005 0.00013 0.00055 0.00068 0.00110 -0.00048 -0.00035 -0.00112 -0.00098 0.00025 0.00025 0.00013 0.00013 -0.00019 -0.00026 -0.00005 -0.00012 -0.00024 -0.00066 -0.00023 -0.00066 -0.00013 0.00009 -0.00013 0.00009 0.00005 0.00013 -0.00008 0.00000 -0.00003 -0.00003 0.00011 0.00010 -0.00003 0.00000 0.00004 0.00006 0.00006 0.00009 -0.00016 -0.00013 0.00003 0.00000 0.00000 -0.00003 -0.00004 0.00006 -0.00011 -0.00002 -0.00003 -0.00010 -0.00002 -0.00009 0.00012 -0.00004 0.00002 -0.00014 -0.00009 0.00007 -0.00001 0.00015 2.69849 2.82776 2.68153 2.64179 2.65498 2.77901 2.72393 2.66500 2.72825 2.68606 2.05789 2.69315 2.69366 2.66437 2.06784 2.66062 2.07054 2.69910 2.07056 2.07052 2.66275 2.07038 2.66665 2.06647 2.67496 2.07073 2.67241 2.07091 2.07029 2.08034 2.08674 2.08617 1.92448 2.19384 2.13545 1.93984 1.85976 2.16695 2.25594 1.85447 2.27955 2.14909 1.87349 2.06733 2.34235 1.89665 2.17839 2.20600 2.08006 2.13606 2.06670 2.04095 2.11654 2.12555 2.07634 2.10201 2.10484 2.11638 2.08429 2.08247 2.11617 2.08916 2.07785 2.10962 2.08183 2.09159 2.10247 2.08478 2.09585 2.09928 2.08879 2.09507 2.10522 2.08447 2.09346 2.08305 2.09964 2.10049 1.81602 1.92402 1.92365 1.93252 1.93013 1.93434 1.40603 -1.54002 3.08184 1.00917 -1.13165 -2.99538 0.17873 -0.03069 -3.13977 3.00444 -0.15055 0.03284 -3.12214 0.01568 -3.05928 3.12252 0.04756 -2.72546 0.44561 0.45638 -2.65573 -0.02203 3.11411 3.13170 -0.01534 -3.12177 0.00176 0.00447 3.12800 0.00383 3.07746 -3.13107 -0.05744 0.01589 -3.12740 -3.13296 0.00693 -3.10564 0.05420 0.00765 -3.11569 3.11126 -0.01690 -0.00107 -3.12923 0.00554 3.13756 -3.11790 0.01413 -0.00658 3.13827 3.13672 -0.00162 -0.00455 3.13381 -3.13659 0.00177 -0.00919 -3.14066 3.11405 -0.01742 -0.00399 -3.13577 3.12408 -0.00770 0.00400 -3.13708 3.13543 -0.00564 0.00255 -3.13956 3.13428 -0.00783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.004395 0.000882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.484100e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 17 2 17 3 4 6 7 5 8 6 9 18 12 13 10 19 11 20 11 21 22 14 23 15 24 16 25 16 26 27 28 29 30 1.4279 1.4963 1.419 1.3979 1.405 1.4706 1.4415 1.4103 1.4437 1.4214 1.089 1.4252 1.4254 1.4099 1.0943 1.4079 1.0957 1.4283 1.0957 1.0957 1.4091 1.0956 1.4112 1.0935 1.4155 1.0958 1.4142 1.0959 1.0955 1.1009 1.1043 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 3 2 2 6 2 2 5 4 4 6 3 3 5 3 3 12 4 4 10 5 5 11 8 8 11 9 9 10 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 1 1 1 28 28 29 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 17 17 17 17 3 4 4 6 7 7 5 8 8 6 9 9 5 18 18 12 13 13 10 19 19 11 20 20 11 21 21 10 22 22 14 23 23 15 24 24 16 25 25 16 26 26 15 27 27 28 29 30 29 30 30 110.2651 125.7146 122.3365 111.1471 106.5558 124.1479 129.2643 106.2526 130.6114 123.1315 107.3405 118.4491 134.2094 108.6704 124.8111 126.3971 119.1788 122.3864 118.4141 116.938 121.2623 121.7914 118.9657 120.4341 120.6 121.2613 119.4243 119.3122 121.2475 119.7045 119.0478 120.8724 119.2776 119.8419 120.4615 119.4515 120.0825 120.279 119.6797 120.0388 120.6208 119.4287 119.9481 119.3501 120.3001 120.3497 104.0501 110.2373 110.2179 110.727 110.5868 110.8299 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 2 2 2 1 1 4 4 1 1 3 3 2 2 7 7 2 2 6 6 2 2 8 8 2 2 5 5 4 4 9 9 4 4 6 6 3 3 13 13 3 3 12 12 4 4 19 19 5 5 20 20 8 8 21 21 7 7 23 23 7 7 24 24 12 12 25 25 13 13 26 1 1 1 1 1 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 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 17 17 17 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 4 28 29 30 6 7 6 7 5 8 5 8 5 18 5 18 12 13 12 13 6 9 6 9 10 19 10 19 3 18 3 18 11 20 11 20 14 23 14 23 15 24 15 24 11 21 11 21 10 22 10 22 9 22 9 22 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 80.5 -88.321 176.5236 57.7666 -64.8932 -171.6444 10.2477 -1.7601 -179.868 172.1749 -8.5998 1.8918 -178.883 0.8909 -175.3153 178.8683 2.662 -156.13 25.5513 26.2129 -152.1059 -1.2766 178.4112 179.4257 -0.8865 -178.8531 0.1161 0.2588 179.2279 0.2333 176.3634 -179.3838 -3.2536 0.9181 -179.192 -179.4977 0.3922 -177.9433 3.098 0.4425 -178.5162 178.2635 -0.9663 -0.0676 -179.2973 0.3189 179.7693 -178.6444 0.8061 -0.38 179.8045 179.7303 -0.0852 -0.2623 179.5544 -179.7133 0.1034 -0.5247 -179.9503 178.4282 -0.9974 -0.2273 -179.6606 178.9976 -0.4357 0.2226 -179.7387 179.6462 -0.3152 0.1512 -179.8875 179.5816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,11,10,12,13,9,8,6,7,5,4,3,2,1/E:(3,4)(7,8)/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/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3s5;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390479 0.000000 2.450127 1.369084 0.000000 2.450235 1.376730 2.251643 0.000000 3.576337 2.231093 2.260585 1.396549 0.000000 3.565080 2.219765 1.375966 2.267486 1.423069 0.000000 2.956884 2.472420 1.445296 3.631829 3.679668 2.548437 0.000000 3.071186 2.518337 3.621642 1.399440 2.453172 3.611854 4.946203 0.000000 4.827056 3.557637 3.655241 2.414515 1.408939 2.608470 5.049751 2.830545 0.000000 4.450394 3.722907 4.597201 2.391982 2.800292 4.194019 6.011053 1.397718 2.428494 0.000000 5.162769 4.121567 4.612690 2.763982 2.422401 3.812537 6.055706 2.429918 1.399642 1.393634 0.000000 3.606228 3.330800 2.457190 4.476182 4.531473 3.413236 1.393732 5.732496 5.854498 6.803145 6.856475 0.000000 3.607166 3.331795 2.457881 4.477217 4.532418 3.413854 1.393506 5.733643 5.855586 6.804237 6.857554 2.416118 0.000000 4.642627 4.592050 3.735469 5.811588 5.879499 4.689208 2.413832 7.051035 7.203347 8.164533 8.232114 1.394819 2.789934 0.000000 4.643254 4.592727 3.735899 5.812383 5.880266 4.689695 2.413599 7.051962 7.204296 8.165467 8.233066 2.789650 1.394925 2.415972 0.000000 5.082361 5.107400 4.232346 6.375534 6.448992 5.211504 2.787050 7.625631 7.791080 8.766667 8.840410 2.415819 2.416098 1.394781 1.394875 0.000000 1.430876 2.305720 3.185025 3.183990 4.266538 4.255937 3.516714 3.635172 5.448896 4.957313 5.719058 3.622506 4.432003 4.601189 5.262082 5.334156 0.000000 4.565978 3.264959 2.192224 3.315729 2.242191 1.082087 2.931862 4.613835 3.051418 5.028693 4.405859 3.655361 3.655707 4.786981 4.787312 5.262446 5.204057 0.000000 2.894494 2.860239 4.157599 2.174316 3.437548 4.438124 5.323346 1.084799 3.915342 2.164219 3.414430 6.049348 6.050140 7.291529 7.292155 7.839353 3.341213 5.489865 0.000000 5.741974 4.406301 4.221146 3.407114 2.175224 2.957681 5.505230 3.916674 1.086218 3.409677 2.158703 6.265031 6.266024 7.563044 7.563953 8.135144 6.353375 3.011111 5.001456 0.000000 5.179842 4.645482 5.622831 3.381745 3.887262 5.278656 7.013021 2.151147 3.408164 1.087007 2.148970 7.782462 7.783488 9.133607 9.134503 9.739488 5.600029 6.113121 2.487282 4.298969 0.000000 6.240900 5.206722 5.644207 3.850738 3.407412 4.737661 7.079570 3.409330 2.153854 2.150365 1.086772 7.863721 7.864745 9.239161 9.240099 9.855548 6.764076 5.191602 4.305531 2.478548 2.468182 0.000000 3.744216 3.397462 2.693719 4.365957 4.407593 3.454747 2.165235 5.542419 5.639411 6.541970 6.584924 1.087338 3.407842 2.144788 3.876860 3.394625 3.430795 3.732118 5.880191 6.052693 7.493467 7.558672 0.000000 3.739853 3.395408 2.693701 4.365091 4.409028 3.457067 2.164310 5.540946 5.641741 6.541450 6.586019 3.407451 1.087372 3.877212 2.145816 3.395493 4.834057 3.736130 5.876846 6.056188 7.492361 7.560088 4.316732 0.000000 5.394199 5.402620 4.609132 6.582726 6.651110 5.497137 3.398344 7.777513 7.933906 8.876970 8.947183 2.154131 3.876012 1.086079 3.400159 2.153993 5.097589 5.553080 7.989578 8.269567 9.825001 9.935898 2.465769 4.963282 0.000000 5.394491 5.403392 4.609859 6.583871 6.652570 5.498314 3.398142 7.778755 7.935794 8.878408 8.948916 3.875787 2.154219 3.400175 1.086137 2.154090 6.129481 5.554333 7.990118 8.271611 9.826304 9.937695 4.962985 2.467216 4.297031 0.000000 6.057846 6.170583 5.318431 7.453485 7.531684 6.278420 3.873135 8.688204 8.867021 9.845337 9.925925 3.400057 3.400274 2.154028 2.154065 1.086085 6.239459 6.272192 8.863951 9.185030 10.810393 10.938817 4.288848 4.289852 2.480811 2.480804 0.000000 2.048409 3.240875 4.139746 4.117190 5.287513 5.286518 4.275563 4.373768 6.449716 5.715361 6.614380 4.313246 4.995035 5.060860 5.653022 5.682185 1.093751 6.233298 3.844932 7.387975 6.231148 7.645054 4.210635 5.385304 5.485685 6.431519 6.477298 0.000000 2.089103 2.579465 3.592291 2.986568 4.097473 4.384549 4.228458 3.140778 5.082875 4.338674 5.167553 4.318687 5.271106 5.418001 6.203769 6.266679 1.094799 5.360411 2.829064 6.023778 4.890255 6.153179 3.907143 5.615205 5.846857 7.100658 7.198369 1.771801 0.000000 2.096450 2.617863 3.031676 3.643462 4.449916 4.139498 3.048699 4.360741 5.697566 5.612356 6.176022 2.782873 4.103142 3.707457 4.778597 4.614055 1.091778 4.941715 4.258047 6.480771 6.352150 7.218338 2.479148 4.727480 4.093855 5.737572 5.492958 1.769083 1.792995 0.000000 1.2044201 0.2839014 0.2537127 -9.91779 -9.90848 -9.90790 -9.90755 -9.90672 -9.90618 -9.89614 -9.89388 -9.89181 -9.89032 -9.88687 -9.88175 -1.04058 -0.88478 -0.79563 -0.76514 -0.71975 -0.70292 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2.145117 2.649150 3.586752 3.016719 4.074390 4.333377 4.268585 3.241868 5.065328 4.401041 5.183164 5.246132 4.558357 6.257641 5.690316 6.455621 1.104257 5.308533 3.029743 5.987077 4.994313 6.168391 5.458496 4.250188 7.107775 6.208372 7.416399 1.814319 0.000000 2.144643 2.705257 3.038445 3.721087 4.495326 4.143814 3.074806 4.477162 5.757476 5.715987 6.257389 3.917492 3.205467 4.691220 4.110172 4.778742 1.103954 4.948347 4.410101 6.526976 6.482553 7.305253 4.348847 3.180521 5.550789 4.667535 5.683180 1.812535 1.817985 0.000000 1.1472046 0.2805588 0.2370506 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7521 LenP2D= 25124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.071759128328 -708.113645836540 -0.041886708213 -708.281093981706 -0.167448145166 -708.303323034217 -0.022229052511 -708.351146124913 -0.047823090695 -708.353657445000 -0.002511320088 -708.353766329108 -0.000108884107 -708.353794833100 -0.000028503992 -708.353796083819 -0.000001250718 -708.353700869083 0.000095214735 -708.353701118105 -0.000000249021 -708.353701107241 0.000000010864 -708.353701240059 -0.000000132818 -708.353701245468 -0.000000005409 -708.353701245645 -0.000000000177 -708.353701245681 -0.000000000036 -708.353701245704 -0.000000000023 -708.353701246 17 7.060036325168e+02 -3.881326292046e+03 1.350526772615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.18851225e-01 5.58159890e-01 -5.54964697e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 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 0.005003229 0.004728797 0.029107325 -0.010178391 0.005534688 0.003367587 0.008609704 -0.014468019 -0.003397306 -0.016292083 0.030212753 0.007301964 -0.010278494 -0.024021149 -0.005750148 0.002268306 -0.022180470 -0.005466623 -0.002044193 0.001895051 0.000799730 -0.000994523 0.008104506 0.001502585 -0.003527866 -0.005553243 -0.001343228 -0.003387213 0.019630867 0.004725159 -0.002276820 -0.020829181 -0.005178676 0.004845182 0.003385228 -0.012602629 0.003582244 -0.002977317 0.013587782 0.006069692 0.002484687 -0.009747988 0.005656481 -0.002480725 0.009403844 0.013257821 0.000696363 0.000159707 0.001831323 0.020153002 -0.021361349 0.002912134 -0.003463397 -0.000622489 0.001163803 0.006418911 0.002469961 0.000487254 -0.006363050 -0.001519320 -0.004701499 0.003649636 0.000981453 -0.005438851 -0.002664309 -0.000655050 -0.005294926 -0.000199832 -0.003831826 -0.005252649 -0.000784696 0.002779433 0.003343891 0.001318353 -0.005607437 0.003199284 -0.001331068 0.005501603 0.006780942 0.000242822 0.000048794 0.001695159 0.003643062 0.006133257 -0.006264430 -0.000298624 -0.005306469 0.005225489 -0.004483648 -0.005479646 0.030212753 0.008894345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.375445394887 -708.375465120749 -0.000019725862 -708.375464334820 0.000000785928 -708.375465571564 -0.000001236744 -708.375465606323 -0.000000034759 -708.375465628398 -0.000000022075 -708.375465629689 -0.000000001291 -708.375465629741 -0.000000000052 -708.375465629759 -0.000000000018 -708.375465630 9 7.047813482017e+02 -3.841953152259e+03 1.331612071986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 402653184 MDV= 216146504 LenX= 216146504 LenY= 216107647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826660 -14.085829 -9.953509 -9.946586 -9.937731 -9.926491 -9.909606 -9.909022 -9.908742 -9.908423 -9.907072 -9.905757 -9.904580 -9.900927 -9.900697 -9.896594 -9.895692 -1.012137 -0.865193 -0.781799 -0.758342 -0.713952 -0.694143 -0.677309 -0.667936 -0.645650 -0.625719 -0.574789 -0.554445 -0.536849 -0.525788 -0.515470 -0.485959 -0.466341 -0.438951 -0.430233 -0.423502 -0.414182 -0.406314 -0.395827 -0.391774 -0.382380 -0.375008 -0.369583 -0.365711 -0.355699 -0.335378 -0.325945 -0.316722 -0.310135 -0.302787 -0.297913 -0.287885 -0.249075 -0.248049 -0.236932 -0.228842 -0.192960 -0.177651 -0.067896 -0.039906 -0.024397 -0.016347 0.002941 0.035151 0.067397 0.089064 0.099037 0.103874 0.109822 0.117261 0.122669 0.128725 0.129830 0.136557 0.138555 0.141547 0.151716 0.160115 0.165284 0.173060 0.182904 0.200997 0.203126 0.209667 0.211706 0.224628 0.228697 0.236866 0.239435 0.253009 0.267932 0.274324 0.277462 0.285063 0.294368 0.297958 0.302172 0.306941 0.315076 0.334415 0.340680 0.341990 0.354588 0.359680 0.365902 0.370925 0.375743 0.378991 0.381802 0.390334 0.391769 0.397452 0.402013 0.406841 0.416645 0.423070 0.429560 0.435345 0.441523 0.451141 0.458895 0.465655 0.474297 0.482670 0.511540 0.520663 0.525597 0.532606 0.560842 0.572809 0.593749 0.609308 0.611906 0.623054 0.626280 0.642009 0.648834 0.662469 0.664337 0.690885 0.707187 0.720510 0.740374 0.775253 0.803176 0.854074 0.871040 0.883205 0.907901 0.922031 0.932735 0.940670 0.951676 0.968973 0.984981 0.987838 0.998830 1.035006 1.040494 1.059648 1.068067 1.086846 1.110669 1.113459 1.129799 1.156715 1.174922 1.183873 1.207040 1.218731 1.272463 1.298863 1.328677 1.356287 1.461184 1.493568 1.522819 1.664837 22.269368 22.410840 22.499996 22.508006 22.540815 22.553034 22.583955 22.607989 22.650882 22.679392 22.683523 22.700908 22.751222 22.776594 22.792447 31.514526 41.482652 29.118339 22.045730 15.957868 15.954855 15.952907 15.954308 15.955428 15.954569 15.955994 15.956070 15.953452 15.954378 15.955085 15.955253 15.956633 15.956435 15.953732 2.404374 1.966133 1.495798 1.568752 1.704180 1.616682 1.605417 1.673190 1.700297 1.736974 1.540250 1.440747 1.609459 1.481199 1.649747 1.390983 1.246352 1.375485 1.327813 1.352654 1.394905 1.193967 1.375434 1.334749 1.249086 1.202900 1.333826 1.249290 1.362928 1.320698 1.330473 1.455177 1.466545 1.373716 1.420372 1.278635 1.665262 1.910457 1.141321 1.158481 1.441718 1.353213 1.446056 1.377905 1.489680 2.061091 2.244937 1.744939 2.355583 1.240969 1.311349 1.627699 1.210764 1.452913 1.412163 1.221164 1.131784 1.195396 1.217010 1.136510 1.117702 1.185273 1.535031 1.437508 1.469574 1.346698 1.543435 1.561785 1.061759 1.431184 1.317869 1.139521 1.192983 1.442542 1.284081 1.535471 1.576501 1.413483 1.386447 1.648719 1.840871 1.670344 1.366821 1.433384 1.451971 1.539938 1.647440 1.605368 1.724092 1.687916 1.649374 1.844511 1.687417 1.772783 1.663025 1.652118 1.935803 1.751319 2.103122 1.688320 2.096096 2.111098 1.944906 2.058634 1.766882 1.886188 2.008149 2.133482 1.729008 1.755002 2.025167 1.746617 2.322203 2.009512 2.562525 2.340304 2.523435 2.927482 2.285426 2.735102 2.052058 2.245835 2.309322 2.211574 2.413984 3.045341 2.372544 2.474177 2.240503 2.833645 2.776702 2.803550 2.866421 2.873063 2.938710 2.908791 2.991446 2.874397 2.983411 2.948597 2.977439 2.840433 2.795368 2.783317 2.774057 2.738984 2.776487 2.666593 2.607897 2.577472 2.666915 2.693362 2.753371 2.933183 2.737047 2.728372 2.709677 2.884895 2.918547 2.975221 4.166076 5.209651 57.410642 57.408625 57.396128 57.406540 57.412490 57.405957 57.402416 57.400862 57.404688 57.396381 57.397330 57.398276 57.391046 57.380341 57.380042 80.068873 105.844039 7.047813482017D+02 PT3398S 2017-06-14T06:25:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N 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 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13260 0.85907 0.96737 0.94074 1.35777 0.88809 1.09405 0.45314 0.16170 0.36352 1.15927 0.83087 0.83078 0.74836 0.97774 0.90652 1.13838 0.13734 0.17360 0.33458 1.17435 0.81396 0.76058 0.33978 0.90950 0.84008 0.83066 -0.13401 0.00519 0.14519 1.17431 0.81390 0.76066 0.32505 0.83772 0.90549 0.85901 -0.04004 0.01686 0.12268 1.17431 0.81394 0.75227 0.41949 0.92673 0.87086 0.82631 -0.13537 -0.06598 0.11816 1.17425 0.81406 0.73461 0.60325 0.88792 0.90866 0.85221 0.07489 0.22789 0.25772 1.17434 0.81386 0.75239 0.45656 0.89510 0.82664 0.88704 -0.09618 0.13222 -0.13873 1.17432 0.81413 0.74652 0.53320 0.90237 0.89995 0.83050 0.03418 0.20212 0.23259 1.17437 0.81407 0.74966 0.56064 0.90873 0.89340 0.81176 0.05982 0.20862 0.23736 1.17441 0.81418 0.75374 0.53280 0.92438 0.87176 0.80448 0.08323 0.06746 0.19036 1.17440 0.81418 0.75245 0.52580 0.92939 0.86985 0.80774 0.12406 0.06705 0.18814 1.17438 0.81401 0.75122 0.56269 0.92490 0.80324 0.88393 0.06330 0.22737 0.18451 1.17438 0.81399 0.75172 0.55853 0.92538 0.80481 0.88264 0.05565 0.21919 0.18862 1.17441 0.81412 0.75406 0.52843 0.92042 0.80235 0.88279 0.02166 0.20751 0.13195 1.17441 0.81413 0.75428 0.52969 0.92127 0.80090 0.88253 0.01736 0.20941 0.13526 1.17442 0.81417 0.75537 0.53030 0.93827 0.79738 0.86566 0.14789 0.17252 0.04690 1.17440 0.81428 0.75282 0.68775 0.97132 0.81359 0.83795 0.19957 0.12690 0.13238 0.51313 0.22681 0.51314 0.23617 0.51574 0.24568 0.51590 0.26157 0.51615 0.26257 0.51660 0.24394 0.51277 0.21385 0.51607 0.25805 0.51617 0.25671 0.51582 0.25426 0.51122 0.25352 0.51157 0.25016 0.51116 0.24205 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N 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 -0.218039 -0.237435 0.314725 0.224380 0.299276 -0.535472 0.296764 -0.369889 -0.418424 -0.216803 -0.253063 -0.389549 -0.374904 -0.237693 -0.239248 -0.242880 -0.510965 0.260058 0.250691 0.238587 0.222529 0.221279 0.239460 0.273378 0.225874 0.227119 0.229918 0.235257 0.238276 0.246793 0.00000 4.42811684e-01 6.80961426e-01 -4.96950628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1255 1.7308 -1.2631 2.4203 -89.2098 -89.8046 -99.9576 -0.3278 -0.3320 5.8003 3.7808 3.1861 -6.9669 -0.3278 -0.3320 5.8003 14.4681 21.1652 11.9848 -10.8292 -3.9117 5.7445 14.3662 -6.7638 -7.3340 1.8371 -4305.1433 -863.5067 -443.1005 1.2990 9.2115 34.2413 -143.9093 12.0115 -160.2516 -972.0215 -881.4106 -219.8570 41.3504 7.3754 -0.7470 0 -708.3754656 8.063E-9 1.924E-5 2.8109622,2.3687918,-5.179754,-0.2437352,-0.2468047,4.312403 C01 [X(C15H13N1O1)] 0.4428117 0.6809614 -0.4969506 @ 0.000038164 -0.000006314 0.000022383 -0.000036041 0.000025454 0.000010323 -0.000001703 -0.000021697 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-0.000007098 -0.000005065 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,11,10,12,13,9,8,6,7,5,4,3,2,1/E:(3,4)(7,8)/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/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3s5;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000085514 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:17,16,14,15,11,10,12,13,9,8,6,7,5,4,3,2,1/E:(3,4)(7,8)/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/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3s5;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10049.inp" -scrdir="/scratch/" chk=000085514-Freq.chk nprocshared=4 mem=3GB #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 000085514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 14 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 15.9949146 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 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 2 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 (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| 0.000108 0.000033 0.066283 0.013215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.704268e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1097.1842518547 196 460 196 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,11,10,12,13,9,8,6,7,5,4,3,2,1/E:(3,4)(7,8)/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/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3s5;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.427939 0.000000 2.533383 1.418961 0.000000 2.475592 1.397902 2.323527 0.000000 3.641283 2.271563 2.314470 1.441504 0.000000 3.644874 2.263518 1.404963 2.324368 1.443684 0.000000 3.085847 2.553185 1.470590 3.729632 3.756179 2.598432 0.000000 3.087381 2.551372 3.705014 1.410275 2.507796 3.678578 5.057431 0.000000 4.895484 3.607718 3.720569 2.459785 1.421419 2.639397 5.135834 2.890319 0.000000 4.477386 3.758767 4.676334 2.403785 2.837304 4.249162 6.117493 1.409887 2.471565 0.000000 5.213264 4.164313 4.682097 2.790246 2.437405 3.848238 6.149248 2.473461 1.407901 1.428336 0.000000 4.419767 3.791154 2.497472 4.790031 4.475650 3.103801 1.425176 6.170339 5.723652 7.089875 6.901968 0.000000 3.010494 3.075991 2.537696 4.428639 4.796986 3.834226 1.425392 5.587284 6.205189 6.806187 7.065094 2.448703 0.000000 5.377033 4.993365 3.797911 6.107765 5.870182 4.494459 2.465243 7.464883 7.123093 8.449390 8.301943 1.409051 2.826822 0.000000 4.294339 4.474635 3.823275 5.829013 6.118595 5.025742 2.462223 6.991548 7.515628 8.213749 8.438667 2.819192 1.411154 2.442529 0.000000 5.333419 5.277532 4.323903 6.553114 6.579551 5.302434 2.854103 7.827549 7.921929 8.953257 8.993629 2.449604 2.454407 1.415544 1.414156 0.000000 1.496336 2.399619 3.234493 3.244321 4.310913 4.284922 3.608729 3.721523 5.497634 5.026478 5.776085 4.680419 3.636789 5.555183 4.706602 5.572548 0.000000 4.655444 3.314073 2.215103 3.378907 2.266252 1.088991 2.967830 4.687515 3.084752 5.091302 4.445515 2.997412 4.299112 4.311749 5.298551 5.313895 5.237860 0.000000 2.894362 2.890814 4.240025 2.188143 3.498713 4.508561 5.435139 1.094253 3.984409 2.193335 3.473629 6.660042 5.717491 7.864820 7.085612 8.057067 3.466283 5.566765 0.000000 5.820164 4.461887 4.281878 3.462028 2.190613 2.984461 5.582309 3.985946 1.095687 3.465469 2.180191 5.937541 6.764409 7.306799 7.993144 8.238284 6.394614 3.038321 5.080014 0.000000 5.213635 4.693302 5.714091 3.403544 3.932735 5.343239 7.133099 2.169372 3.453263 1.095696 2.184734 8.146674 7.736475 9.493335 9.144965 9.946828 5.690828 6.183525 2.524807 4.356327 0.000000 6.297668 5.258874 5.723755 3.885651 3.432896 4.784107 7.182303 3.453316 2.170593 2.181826 1.095670 7.861169 8.133850 9.264904 9.498061 10.012172 6.822724 5.242587 4.365408 2.508601 2.496747 0.000000 4.920106 4.057330 2.698650 4.791085 4.194522 2.808971 2.181434 6.177384 5.280840 6.920235 6.543139 1.095597 3.441777 2.173045 3.914596 3.440643 5.097849 2.432246 6.807983 5.338130 7.997522 7.423422 0.000000 2.391201 2.791372 2.766019 4.133544 4.783680 4.106641 2.181822 5.105768 6.170106 6.399655 6.846562 3.441078 1.093532 3.920275 2.175812 3.443731 3.283652 4.766129 5.074483 6.862269 7.244472 7.928279 4.347495 0.000000 6.393255 5.932496 4.667879 6.957925 6.568487 5.156803 3.453970 8.334482 7.727658 9.237775 8.973030 2.171454 3.922590 1.095785 3.437818 2.181160 6.476776 4.785095 8.797848 7.783461 10.299319 9.883438 2.496864 5.016051 0.000000 4.719844 5.145220 4.705133 6.519856 6.960283 5.965496 3.450611 7.570637 8.362846 8.852743 9.197497 3.915051 2.170707 3.437513 1.095877 2.179012 5.150353 6.305049 7.530688 8.902334 9.723746 10.269791 5.010464 2.497757 4.346620 0.000000 6.327159 6.353493 5.419376 7.642891 7.669406 6.375335 3.949653 8.904849 9.002790 10.044470 10.086939 3.442816 3.447015 2.183767 2.183047 1.095549 6.503746 6.326554 9.100491 9.289213 11.032306 11.101773 4.345749 4.348356 2.516823 2.514805 0.000000 2.061731 3.300011 4.194763 4.140855 5.319888 5.323087 4.389496 4.403003 6.480768 5.736219 6.639659 5.485683 4.093734 6.189958 4.995655 5.983993 1.100865 6.280559 3.896903 7.418745 6.267429 7.670412 6.020209 3.578888 7.136403 5.219283 6.817651 0.000000 2.145117 2.649150 3.586753 3.016720 4.074390 4.333377 4.268585 3.241868 5.065328 4.401041 5.183165 5.246132 4.558357 6.257641 5.690316 6.455621 1.104257 5.308534 3.029743 5.987077 4.994313 6.168392 5.458496 4.250188 7.107776 6.208372 7.416399 1.814318 0.000000 2.144643 2.705258 3.038446 3.721088 4.495326 4.143815 3.074806 4.477162 5.757477 5.715987 6.257390 3.917492 3.205466 4.691220 4.110172 4.778742 1.103954 4.948348 4.410101 6.526975 6.482553 7.305254 4.348847 3.180521 5.550789 4.667535 5.683180 1.812535 1.817986 0.000000 C15H13NO 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 0 210.1665999999999 AuxInfo=1/0/N:17,16,14,15,11,10,12,13,9,8,6,7,5,4,3,2,1/E:(3,4)(7,8)/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/rA:30ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;s2;s2;s4;s3s5;s3;s4;s5;s8;s9s10;s7;s7;s12;s13;s14s15;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1472044 0.2805588 0.2370506 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42591 LenC2= 7521 LenP2D= 25124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 6.69D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -708.114309268198 -708.128541418969 -0.014232150771 -708.303069234258 -0.174527815288 -708.342564734934 -0.039495500676 -708.372855397346 -0.030290662412 -708.375295883616 -0.002440486270 -708.375382594993 -0.000086711377 -708.375414496775 -0.000031901782 -708.375479321097 -0.000064824322 -708.375479266608 0.000000054489 -708.375479745787 -0.000000479179 -708.375479818448 -0.000000072661 -708.375479843558 -0.000000025110 -708.375479845496 -0.000000001937 -708.375479845540 -0.000000000044 -708.375479845542 -0.000000000002 -708.375479846 16 7.047812203743e+02 -3.841952893860e+03 1.331611941785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 402653184 MDV= 216146180 LenX= 216146180 LenY= 216107323 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.69D-15 1.08D-09 XBig12= 9.02D+02 2.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.69D-15 1.08D-09 XBig12= 1.09D+02 1.78D+00. 90 vectors produced by pass 2 Test12= 8.69D-15 1.08D-09 XBig12= 7.22D-01 8.36D-02. 90 vectors produced by pass 3 Test12= 8.69D-15 1.08D-09 XBig12= 2.77D-04 1.24D-03. 69 vectors produced by pass 4 Test12= 8.69D-15 1.08D-09 XBig12= 6.22D-08 2.61D-05. 8 vectors produced by pass 5 Test12= 8.69D-15 1.08D-09 XBig12= 7.12D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 8.69D-15 1.08D-09 XBig12= 1.53D-15 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 439 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.340 -6.324 166.626 -0.868 -15.479 85.600 586.092 -24.429 359.494 1.463 -57.763 145.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1754.500S 2017-06-14T06:32:45.000+02:00 -18.82667 -14.08584 -9.95351 -9.94657 -9.93773 -9.92648 -9.90961 -9.90902 -9.90874 -9.90842 -9.90707 -9.90575 -9.90459 -9.90094 -9.90070 -9.89660 -9.89568 -1.01214 -0.86520 -0.78180 -0.75834 -0.71395 -0.69414 -0.67731 -0.66794 -0.64565 -0.62572 -0.57479 -0.55445 -0.53685 -0.52579 -0.51547 -0.48596 -0.46634 -0.43895 -0.43024 -0.42350 -0.41418 -0.40632 -0.39583 -0.39177 -0.38238 -0.37501 -0.36958 -0.36571 -0.35570 -0.33538 -0.32595 -0.31672 -0.31014 -0.30279 -0.29791 -0.28789 -0.24908 -0.24805 -0.23693 -0.22884 -0.19296 -0.17765 -0.06789 -0.03991 -0.02440 -0.01635 0.00294 0.03516 0.06740 0.08905 0.09903 0.10388 0.10982 0.11727 0.12267 0.12873 0.12983 0.13656 0.13855 0.14154 0.15171 0.16012 0.16529 0.17308 0.18291 0.20102 0.20311 0.20967 0.21174 0.22463 0.22871 0.23686 0.23942 0.25300 0.26795 0.27432 0.27745 0.28504 0.29435 0.29794 0.30215 0.30691 0.31510 0.33446 0.34068 0.34198 0.35463 0.35967 0.36590 0.37089 0.37575 0.37902 0.38180 0.39031 0.39181 0.39743 0.40202 0.40689 0.41665 0.42309 0.42958 0.43535 0.44151 0.45111 0.45890 0.46565 0.47430 0.48268 0.51154 0.52076 0.52560 0.53260 0.56082 0.57281 0.59374 0.60932 0.61190 0.62305 0.62628 0.64201 0.64884 0.66247 0.66435 0.69090 0.70721 0.72051 0.74037 0.77525 0.80316 0.85408 0.87105 0.88320 0.90790 0.92202 0.93271 0.94067 0.95168 0.96896 0.98498 0.98782 0.99881 1.03503 1.04045 1.05964 1.06807 1.08686 1.11069 1.11346 1.12980 1.15674 1.17492 1.18388 1.20703 1.21879 1.27248 1.29884 1.32867 1.35629 1.46117 1.49356 1.52283 1.66485 22.26937 22.41084 22.49999 22.50801 22.54081 22.55303 22.58395 22.60799 22.65088 22.67939 22.68352 22.70091 22.75122 22.77660 22.79245 31.51452 41.48265 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N 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 -0.218012 -0.237657 0.314994 0.224545 0.299048 -0.535623 0.296913 -0.369902 -0.418391 -0.216774 -0.253035 -0.389634 -0.375100 -0.237695 -0.239229 -0.242897 -0.510951 0.260060 0.250706 0.238614 0.222526 0.221277 0.239480 0.273486 0.225879 0.227116 0.229924 0.235260 0.238284 0.246788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C C C C C C C C C C -0.218012 -0.237657 0.314994 0.224545 0.299048 -0.275563 0.296913 -0.119196 -0.179777 0.005752 -0.031758 -0.150154 -0.101615 -0.011816 -0.012113 -0.012974 0.209381 0.00000 -4.40451511e-01 3.96144329e-01 7.45910946e-01 3.11339944e+02 -6.32384344e+00 1.66626069e+02 -8.67941920e-01 -1.54787907e+01 8.55996511e+01 -7.1462 -3.6033 -0.0008 -0.0006 -0.0002 4.7419 44.6234 57.1792 73.3937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5108 57.1730 73.3854 82.7964 111.2804 165.1501 183.7777 220.2589 264.6109 275.4374 293.1983 338.9249 403.6482 405.6515 432.8938 488.3454 530.3681 565.7523 572.8454 596.5632 614.2541 632.3737 662.6465 695.9126 700.0424 743.0424 746.9027 769.6641 803.9958 817.6318 853.1374 856.9259 879.3045 892.6316 925.8728 936.5814 972.8830 979.4152 987.4136 996.0409 1006.7984 1013.7568 1035.5680 1081.1885 1101.3533 1101.4680 1136.4877 1150.3621 1163.0366 1173.3824 1193.3116 1196.6379 1235.6936 1297.2798 1317.8067 1326.3220 1340.5140 1376.6185 1406.8636 1413.8914 1436.4858 1445.3849 1452.2181 1465.1566 1466.8455 1482.6509 1544.7198 1580.5029 1584.0863 1614.1987 1623.8233 2985.2183 3093.6538 3125.4037 3126.7445 3130.5499 3134.1970 3138.7462 3147.8543 3153.8967 3161.5487 3167.3503 3175.2170 3212.5494 3.7504 4.5903 3.2730 3.5686 4.2437 1.1927 3.7915 4.2698 5.1157 5.2139 5.4340 4.8117 3.0326 3.9622 3.0391 3.9265 4.4950 5.1296 4.4082 5.8238 5.9068 3.2774 6.3209 3.8858 2.2378 1.5267 2.0989 1.7677 1.6826 4.6061 1.2585 1.4724 6.9688 6.0272 1.4502 1.3760 1.2992 1.4175 5.5648 1.3149 2.1545 4.4121 2.2207 1.6325 1.9212 1.2752 1.7036 1.5150 1.1154 1.0593 1.4959 1.3162 2.2212 2.3961 3.8558 1.7085 2.2658 6.9931 2.4922 1.2803 2.4984 1.0761 4.1491 2.5908 1.0633 2.8522 5.9804 6.1079 6.7581 6.0242 7.8190 1.0282 1.1066 1.0847 1.0851 1.1039 1.0884 1.0897 1.0939 1.0951 1.0981 1.0997 1.0973 1.0970 0.0044 0.0088 0.0104 0.0144 0.0310 0.0192 0.0754 0.1220 0.2110 0.2331 0.2752 0.3257 0.2911 0.3841 0.3356 0.5517 0.7450 0.9674 0.8523 1.2211 1.3131 0.7722 1.6353 1.1088 0.6461 0.4966 0.6899 0.6169 0.6408 1.8143 0.5397 0.6370 3.1746 2.8295 0.7324 0.7111 0.7245 0.8011 3.1967 0.7686 1.2867 2.6716 1.4031 1.1244 1.3730 0.9115 1.2964 1.1813 0.8890 0.8593 1.2551 1.1104 1.9983 2.3759 3.9452 1.7708 2.3989 7.8081 2.9063 1.5080 3.0375 1.3245 5.1554 3.2768 1.3480 3.6941 8.4078 8.9895 9.9916 9.2483 12.1473 5.3984 6.2402 6.2426 6.2502 6.3744 6.2993 6.3252 6.3867 6.4181 6.4667 6.4998 6.5183 6.6703 0.5045 1.0335 5.1053 1.2933 2.5412 0.0897 0.3693 2.8109 4.9975 1.5806 3.5355 2.2131 0.2779 3.3414 5.5207 7.0810 5.5710 6.5487 0.2329 9.8565 1.7984 2.1558 1.3903 9.7577 36.2624 3.2043 60.1676 109.7521 32.7434 0.8506 0.2603 2.8271 15.3716 2.7189 4.0155 4.6541 0.0575 0.3806 0.3894 0.5291 7.0876 7.9587 14.0990 9.8440 0.9386 0.2103 2.5323 4.8033 1.7296 0.0308 6.8540 3.4343 9.9909 0.7332 15.9769 6.4863 9.1658 2.2330 30.0937 9.4669 5.7487 12.6928 6.7409 9.6630 6.8674 17.3440 8.3819 1.3054 0.8724 29.1734 1.1396 30.1073 21.5187 2.9170 0.6831 13.5453 6.6098 10.2278 30.7016 29.0620 31.1344 30.5097 8.4474 3.8822 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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