Gaussian 09 GINC-KIMIK2033 CBGUSER 000291379 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:9,10,21,19,20,12,15,11,16,17,18,7,8,5,6,4,13,3,14,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:40O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s4;s11;;s1s13;s12;s13;s13;s14s15;s16;s17;s19s20;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18007.inp" -scrdir="/scratch/" chk=000291379.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 000291379 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 16 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 14 3 9 10 5 6 7 8 11 7 22 8 23 24 25 26 27 28 29 30 31 12 32 15 33 14 16 17 18 18 34 19 35 20 36 37 21 38 21 39 40 1.2173 1.4207 1.4884 1.4884 1.416 1.4175 1.407 1.4097 1.4619 1.3902 1.0876 1.3888 1.0878 1.0916 1.0912 1.1047 1.1026 1.1014 1.1026 1.1048 1.1014 1.3471 1.097 1.458 1.0922 1.5 1.4012 1.4023 1.4797 1.3454 1.1001 1.3976 1.09 1.3975 1.0921 1.088 1.3993 1.0884 1.3986 1.0886 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 3 3 9 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 2 2 2 26 26 27 2 2 2 29 29 30 4 4 12 11 11 15 14 14 16 1 1 13 12 12 18 13 13 19 13 13 20 14 14 15 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 9 10 10 5 6 6 8 11 11 7 22 22 8 23 23 5 24 24 6 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 32 15 33 33 16 17 17 13 18 18 18 34 34 19 35 35 20 36 36 15 37 37 21 38 38 21 39 39 20 40 40 116.9646 116.9642 111.7869 120.7307 120.6103 118.3683 118.1339 122.4824 119.3835 120.4654 120.4217 119.1077 120.4464 120.3452 119.2029 121.2987 119.5462 119.1542 121.2839 119.5877 119.1285 109.5989 109.5032 113.6634 106.7601 108.5636 108.5153 109.4878 109.6265 113.6564 106.7595 108.522 108.5524 125.0905 114.8294 120.0797 122.17 121.4608 116.3692 121.3308 118.6529 120.0015 120.7703 122.5558 116.6665 123.2974 116.8797 119.8228 119.8703 120.2163 119.91 119.9693 119.4974 120.5314 120.9326 116.6489 122.4094 120.0808 119.9276 119.9915 119.9706 119.927 120.1013 120.0992 119.9349 119.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 6 6 2 2 5 5 8 8 11 11 7 7 11 11 7 7 8 8 3 3 22 22 3 3 23 23 4 4 32 32 11 11 33 33 16 16 17 17 14 14 17 17 14 14 16 16 1 1 13 13 12 12 34 34 13 13 35 35 13 13 36 36 16 16 38 38 17 17 39 39 2 2 2 2 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 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 6 5 6 26 27 28 26 27 28 29 30 31 29 30 31 7 22 7 22 8 23 8 23 5 24 5 24 6 25 6 25 12 32 12 32 4 24 4 24 4 25 4 25 15 33 15 33 18 34 18 34 1 18 1 18 19 35 19 35 20 36 20 36 15 37 15 37 14 37 14 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 24.5799 -161.714 161.1351 -25.1588 -56.2813 -173.0791 65.386 165.0221 48.2243 -73.3106 172.7991 55.9951 -65.6733 -48.5041 -165.3082 73.0234 173.1367 -6.028 -0.7077 -179.8724 -173.2831 5.8579 0.569 179.71 -0.1697 -179.8285 179.6492 -0.0097 0.0289 -179.9453 -179.7958 0.2301 8.2053 -172.0169 -171.978 7.7998 0.5187 -179.8211 179.6943 -0.6456 -0.2374 179.7368 -179.3882 0.5861 -179.8768 0.1754 0.3562 -179.5916 -178.6315 1.2858 1.3189 -178.7639 -141.1257 39.8397 37.4761 -141.5585 179.1759 -0.1586 0.5928 -178.7418 -179.6766 -0.1663 -1.0557 178.4546 11.1241 -167.8071 -169.8601 11.2087 -179.5672 -0.6987 0.5179 179.3865 0.1909 -179.7338 179.5275 -0.3972 0.7334 -179.6487 -178.7718 0.8461 -0.5139 179.7222 179.4107 -0.3531 0.0503 179.8141 -179.567 0.1968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 10027 LenP2D= 31535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.40D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00113 0.00533 0.00640 0.01010 0.01169 0.01327 0.01578 0.01714 0.01732 0.01844 0.01887 0.01977 0.02021 0.02038 0.02052 0.02056 0.02065 0.02074 0.02077 0.02089 0.02099 0.02101 0.02107 0.02110 0.02113 0.02125 0.02138 0.02149 0.02251 0.02771 0.02828 0.05384 0.06976 0.06997 0.07129 0.07315 0.14798 0.15325 0.15802 0.15982 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16011 0.16043 0.16057 0.16072 0.16111 0.16126 0.16558 0.21345 0.21932 0.21993 0.22002 0.22017 0.22030 0.22399 0.22985 0.23515 0.23896 0.24453 0.24990 0.25007 0.25134 0.26992 0.28690 0.32859 0.33170 0.33233 0.33245 0.33399 0.33450 0.33460 0.33608 0.33673 0.33775 0.34041 0.34572 0.34575 0.34641 0.34674 0.34728 0.34808 0.34923 0.34952 0.34984 0.35096 0.35367 0.36820 0.36970 0.37239 0.38726 0.40420 0.41654 0.42105 0.42761 0.43664 0.45427 0.45500 0.45725 0.45927 0.45994 0.46876 0.48051 0.49011 0.55917 0.56407 0.84431 RFO step: Lambda=-1.26801017D-08. 1 2 0.00079453 0.00000031 0.00000019 0.00000008 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 R39 R40 R41 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 A65 A66 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 2.42244 2.63478 2.77787 2.77738 2.71491 2.70954 2.70102 2.69830 2.75137 2.64451 2.06643 2.64782 2.06612 2.07069 2.07385 2.09492 2.08047 2.09484 2.08041 2.09509 2.09478 2.61577 2.08093 2.72090 2.07744 2.85567 2.68685 2.68687 2.78719 2.61077 2.08037 2.66872 2.06828 2.66145 2.06945 2.07045 2.67223 2.07086 2.67634 2.07072 2.07115 2.09882 2.09553 2.08882 2.11538 2.11859 2.04922 2.03652 2.16145 2.08522 2.11338 2.09611 2.07370 2.10571 2.10109 2.07639 2.12671 2.08910 2.06737 2.13484 2.07309 2.07526 1.95035 1.90935 1.95011 1.88320 1.88545 1.88297 1.91019 1.95011 1.94922 1.88367 1.88323 1.88505 2.23163 2.01536 2.03620 2.13834 2.09624 2.04861 2.16186 2.05059 2.07071 2.08061 2.11595 2.08662 2.18780 2.06280 2.03259 2.10413 2.10633 2.07269 2.10936 2.05101 2.12281 2.11204 2.08736 2.08375 2.09824 2.09109 2.09385 2.09526 2.09384 2.09408 2.08866 2.09625 2.09827 -0.00462 3.13724 -3.13948 0.00238 -1.05660 -3.14093 1.05836 2.07828 -0.00605 -2.08994 -3.13759 1.06028 -1.05337 0.01070 -2.07462 2.09492 -3.14110 0.00000 0.00024 3.14134 3.14106 -0.00077 -0.00029 3.14107 0.00017 3.14146 -3.14073 0.00056 -0.00022 -3.14127 3.14071 -0.00035 -0.00104 3.14044 3.14127 -0.00043 -0.00019 -3.14148 -3.14130 0.00060 0.00029 3.14134 -3.14107 -0.00002 3.14072 -0.00040 -0.00076 3.14131 3.13889 -0.00365 -0.00316 3.13748 3.06101 -0.08501 -0.07301 3.06416 -3.13446 -0.00224 -0.00052 3.13170 3.13768 -0.00169 0.00326 -3.13612 -0.02241 3.10913 3.12369 -0.02795 3.13414 0.00258 -0.00651 -3.13807 -0.00259 3.13769 -3.13499 0.00530 -0.00287 3.13927 3.13641 -0.00463 0.00300 -3.14025 -3.13729 0.00264 -0.00028 -3.14021 3.14076 0.00082 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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0.00009 -0.00008 0.00010 -0.00002 -0.00006 0.00011 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 0.00001 0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00000 2.42232 2.63481 2.77785 2.77735 2.71490 2.70954 2.70100 2.69828 2.75140 2.64452 2.06642 2.64783 2.06611 2.07069 2.07385 2.09490 2.08047 2.09485 2.08042 2.09508 2.09480 2.61575 2.08093 2.72093 2.07745 2.85572 2.68681 2.68688 2.78723 2.61076 2.08036 2.66874 2.06828 2.66144 2.06945 2.07045 2.67222 2.07086 2.67636 2.07072 2.07115 2.09883 2.09554 2.08881 2.11538 2.11858 2.04922 2.03653 2.16145 2.08521 2.11338 2.09613 2.07367 2.10571 2.10110 2.07638 2.12670 2.08911 2.06737 2.13483 2.07309 2.07526 1.95037 1.90935 1.95013 1.88316 1.88544 1.88295 1.91021 1.95011 1.94926 1.88362 1.88322 1.88504 2.23163 2.01534 2.03622 2.13839 2.09624 2.04856 2.16189 2.05056 2.07072 2.08065 2.11601 2.08652 2.18774 2.06278 2.03266 2.10412 2.10635 2.07267 2.10936 2.05102 2.12280 2.11205 2.08733 2.08375 2.09825 2.09106 2.09387 2.09526 2.09386 2.09407 2.08866 2.09626 2.09826 -0.00402 3.13771 -3.13995 0.00178 -1.05717 -3.14148 1.05781 2.07878 -0.00553 -2.08942 -3.13754 1.06037 -1.05330 0.00969 -2.07559 2.09393 -3.14105 0.00021 0.00041 -3.14151 3.14102 -0.00092 -0.00044 3.14080 0.00003 3.14126 -3.14083 0.00041 -0.00007 -3.14114 3.14083 -0.00025 -0.00131 3.14019 3.14104 -0.00065 -0.00021 -3.14145 -3.14148 0.00047 0.00028 3.14135 -3.14097 0.00010 3.14072 -0.00043 -0.00078 3.14126 3.13888 -0.00368 -0.00315 3.13748 3.06021 -0.08570 -0.07374 3.06353 -3.13439 -0.00230 -0.00052 3.13156 3.13763 -0.00171 0.00327 -3.13607 -0.02255 3.10880 3.12345 -0.02838 3.13405 0.00268 -0.00659 -3.13797 -0.00261 3.13764 -3.13488 0.00537 -0.00288 3.13927 3.13637 -0.00467 0.00302 -3.14025 -3.13722 0.00269 -0.00030 -3.14021 3.14074 0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000006 0.003703 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.647418e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 14 3 9 10 5 6 7 8 11 7 22 8 23 24 25 26 27 28 29 30 31 12 32 15 33 14 16 17 18 18 34 19 35 20 36 37 21 38 21 39 40 1.2819 1.3943 1.47 1.4697 1.4367 1.4338 1.4293 1.4279 1.456 1.3994 1.0935 1.4012 1.0933 1.0958 1.0974 1.1086 1.1009 1.1085 1.1009 1.1087 1.1085 1.3842 1.1012 1.4398 1.0993 1.5112 1.4218 1.4218 1.4749 1.3816 1.1009 1.4122 1.0945 1.4084 1.0951 1.0956 1.4141 1.0959 1.4163 1.0958 1.096 -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 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 A65 A66 3 3 9 2 2 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 2 2 2 26 26 27 2 2 2 29 29 30 4 4 12 11 11 15 14 14 16 1 1 13 12 12 18 13 13 19 13 13 20 14 14 15 16 16 21 17 17 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 20 20 20 21 21 21 9 10 10 5 6 6 8 11 11 7 22 22 8 23 23 5 24 24 6 25 25 26 27 28 27 28 28 29 30 31 30 31 31 12 32 32 15 33 33 16 17 17 13 18 18 18 34 34 19 35 35 20 36 36 15 37 37 21 38 38 21 39 39 20 40 40 120.2535 120.0648 119.6806 121.2024 121.386 117.4116 116.6839 123.8418 119.4743 121.0876 120.0984 118.814 120.6482 120.3834 118.9684 121.8515 119.6968 118.4517 122.3172 118.7794 118.9034 111.7467 109.3974 111.7332 107.8992 108.0283 107.8861 109.4459 111.733 111.682 107.9261 107.9012 108.0056 127.8628 115.4716 116.6656 122.5176 120.1055 117.3769 123.8657 117.4901 118.6428 119.2102 121.2347 119.5546 125.3515 118.1895 116.459 120.5577 120.6835 118.7566 120.8573 117.5144 121.6281 121.0109 119.5969 119.3898 120.2205 119.8107 119.9688 120.0497 119.9684 119.9819 119.6715 120.1061 120.2223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 9 9 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 6 6 2 2 5 5 8 8 11 11 7 7 11 11 7 7 8 8 3 3 22 22 3 3 23 23 4 4 32 32 11 11 33 33 16 16 17 17 14 14 17 17 14 14 16 16 1 1 13 13 12 12 34 34 13 13 35 35 13 13 36 36 16 16 38 38 17 17 39 2 2 2 2 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 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 6 5 6 26 27 28 26 27 28 29 30 31 29 30 31 7 22 7 22 8 23 8 23 5 24 5 24 6 25 6 25 12 32 12 32 4 24 4 24 4 25 4 25 15 33 15 33 18 34 18 34 1 18 1 18 19 35 19 35 20 36 20 36 15 37 15 37 14 37 14 37 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -0.2646 179.7504 -179.8787 0.1363 -60.539 -179.9622 60.6394 119.0767 -0.3465 -119.745 -179.7704 60.7496 -60.3536 0.6132 -118.8668 120.03 -179.9719 0.0001 0.0137 -180.0143 179.9692 -0.0443 -0.0163 179.9702 0.0096 179.9921 -179.9503 0.0323 -0.0124 -179.9816 179.9493 -0.0199 -0.0595 179.934 179.9817 -0.0248 -0.0108 -179.9935 -179.9831 0.0341 0.0164 179.9855 -179.9703 -0.0012 179.9501 -0.0228 -0.0433 179.9837 179.8454 -0.2093 -0.181 179.7643 175.3828 -4.8706 -4.1834 175.5632 -179.5913 -0.1286 -0.0298 179.4329 179.7761 -0.0971 0.1866 -179.6866 -1.2842 178.1398 178.9745 -1.6015 179.5732 0.148 -0.373 -179.7982 -0.1486 179.7767 -179.6215 0.3037 -0.1646 179.8671 179.7032 -0.265 0.1718 -179.9233 -179.7533 0.1515 -0.0162 -179.921 179.952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 258.20939999999985 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4.194518 3.287263 1.108511 6.571491 7.753142 12.814046 11.503878 9.026358 13.033985 14.009039 10.244829 14.378827 15.265978 15.442199 4.673434 2.323712 6.179839 4.679101 4.166364 3.350999 3.766452 1.786342 1.793802 0.000000 4.890831 6.270721 4.901895 2.170588 4.642910 4.044099 3.490931 2.643848 7.301749 6.921260 1.101182 2.120556 6.449922 4.991592 2.662353 7.075467 7.457123 4.043286 8.487561 8.805731 9.266367 5.601566 4.696509 3.873666 2.370492 7.360616 8.278456 7.362662 7.999884 6.798629 6.792089 0.000000 4.920649 6.586839 5.279799 2.836205 4.202005 5.261953 2.843703 4.241868 7.043390 7.744838 2.156647 1.099335 5.220920 4.215559 2.176558 5.222368 6.567661 2.748847 6.546787 7.661528 7.657055 4.647847 6.281207 2.201609 4.739418 6.832132 8.141408 6.830495 8.659400 7.875811 7.872046 3.106224 0.000000 2.477738 8.453788 7.059984 4.166897 6.472242 6.393257 5.115815 5.011736 9.308588 9.250268 2.711138 2.186925 4.149425 2.646651 1.100885 4.996941 5.054156 2.115652 6.381279 6.423864 6.995580 7.242490 7.111420 4.996488 4.786935 9.242292 10.350388 9.244613 10.306652 9.157920 9.153245 2.425800 3.141200 0.000000 4.103471 10.935347 9.671970 7.197875 8.490080 9.660629 7.208348 8.542496 11.206379 12.147538 6.138295 4.760834 2.192641 2.839779 4.034021 1.094484 3.446392 2.713325 2.163208 3.920281 3.432744 8.694717 10.649366 6.352804 8.815566 10.889777 12.303144 10.846319 13.030806 12.292148 12.252465 6.633958 4.421695 4.814352 0.000000 2.404356 13.140136 11.753478 8.879864 10.939291 11.220179 9.540169 9.855174 13.817907 14.047765 7.452521 6.450371 2.158587 2.651128 5.038251 3.425290 1.095108 4.118895 3.916256 2.190979 3.450292 11.499937 11.967732 9.061577 9.629433 13.617855 14.900666 13.643398 15.080066 13.963298 13.982667 7.282018 6.862743 4.859324 4.337198 0.000000 3.373850 9.133832 7.823524 5.236843 6.734284 7.711944 5.389907 6.558000 9.544064 10.280771 4.137600 2.761076 2.785208 2.229806 2.143549 2.685309 4.191341 1.095635 4.042327 5.166171 5.110571 7.086481 8.679854 4.656180 6.816169 9.275729 10.644818 9.273730 11.205549 10.375516 10.371371 4.659076 2.547289 3.093743 2.011420 4.698040 0.000000 5.847808 13.274308 12.053504 9.662637 10.811487 12.114427 9.585059 11.019664 13.428877 14.534282 8.621245 7.243147 3.451547 4.760448 6.459537 2.175774 3.917379 5.094812 1.095852 3.441111 2.179151 10.902701 13.116529 8.663022 11.297272 13.056411 14.513359 13.013938 15.380563 14.702931 14.664978 9.093090 6.857411 7.133608 2.483577 5.012051 4.488120 0.000000 4.843364 15.182040 13.819496 11.012330 12.862580 13.432127 11.479864 12.106541 15.712587 16.197311 9.640332 8.486907 3.452164 4.681531 7.166203 3.921783 2.173948 5.995909 3.440787 1.095778 2.181188 13.284677 14.249569 10.842952 11.984628 15.442415 16.810602 15.460297 17.192287 16.167462 16.180439 9.616075 8.670006 7.201651 5.016051 2.530081 6.207445 4.347754 0.000000 6.138850 15.232766 13.941055 11.331332 12.800800 13.809129 11.491456 12.593311 15.534558 16.403536 10.111073 8.795865 3.942845 5.452238 7.711851 3.443250 3.440639 6.356316 2.180754 2.183959 1.096008 13.022002 14.740953 10.671182 12.687649 15.189425 16.631740 15.177655 17.317443 16.485620 16.472997 10.354971 8.661520 8.091436 4.334213 4.361254 6.123944 2.511257 2.515533 0.000000 1.2295441 0.0695851 0.0659257 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 9828 LenP2D= 31098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.20D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.846788774679 -863.966108988678 -0.119320213999 -864.076686928294 -0.110577939616 -861.565411261621 2.511275666672 -863.923696824119 -2.358285562498 -864.162498991213 -0.238802167094 -864.180161537977 -0.017662546764 -864.187818091076 -0.007656553099 -864.188181500323 -0.000363409247 -864.188204532741 -0.000023032419 -864.188209185832 -0.000004653090 -864.188228174537 -0.000018988705 -864.188228263987 -0.000000089451 -864.188228378177 -0.000000114190 -864.188228568391 -0.000000190214 -864.188228587495 -0.000000019104 -864.188228588695 -0.000000001200 -864.188228588743 -0.000000000048 -864.188228588765 -0.000000000022 -864.188228589 19 8.605733372543e+02 -4.752678005984e+03 1.656300913175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49942727e+00 -1.37573827e+00 -3.10927542e-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 31 32 33 34 35 36 37 38 39 40 8 7 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 1 1 1 1 1 1 -0.009360686 0.082141937 0.001234433 0.007997392 0.005113836 -0.020438067 0.015916875 -0.007102686 0.010009883 -0.014614102 0.009791044 0.001873087 -0.001997935 -0.005732118 -0.002661492 0.006028201 0.003264380 0.001209980 -0.002368794 -0.008233428 -0.003396190 0.000387415 0.006041898 0.000231156 -0.002805343 -0.005603351 0.013456297 -0.002187915 -0.003929685 0.014289402 0.030002292 0.008586444 0.003764694 -0.035777476 -0.000985640 -0.003408949 0.007800127 0.006138659 -0.001934774 0.008736105 -0.070524756 -0.001925999 0.036724426 0.005395126 0.002065000 0.006226284 -0.005773359 0.002505994 -0.004114537 0.008192419 -0.004128949 -0.026525028 -0.009080038 -0.000807854 0.000070750 -0.008293420 0.005793735 -0.006774945 0.004916144 -0.005360522 -0.008769096 -0.007365041 0.000430316 -0.000561630 -0.002516910 -0.001551407 0.001139024 0.002461656 0.000708682 -0.000583380 -0.002004117 -0.001475652 -0.001436091 0.003551646 0.001037622 0.002706192 0.000249930 -0.000979471 0.000556979 0.001457390 0.000819501 -0.001069593 0.003003686 -0.005708130 -0.000542035 -0.001579797 -0.000456472 0.002297318 -0.001131219 -0.001543331 -0.001296612 0.002630755 -0.005855160 -0.003426835 0.001432902 0.001105356 0.000697472 -0.003580271 -0.000321588 -0.003063698 -0.000303369 0.000000541 0.003419076 -0.000846013 0.001999738 0.001336618 0.002035809 -0.000545839 0.003258844 -0.005818344 -0.000225024 -0.000316654 -0.004224618 0.002865110 -0.003938792 0.001056628 -0.002667344 -0.003770211 -0.002834111 -0.000008315 0.082141937 0.012636856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.207241375690 -864.207259006450 -0.000017630760 -864.207259032247 -0.000000025797 -864.207259034392 -0.000000002145 -864.207259079619 -0.000000045226 -864.207259079823 -0.000000000204 -864.207259079887 -0.000000000065 -864.207259079931 -0.000000000044 -864.207259080 8 8.596828434516e+02 -4.718432614587e+03 1.639776199129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V V V V V V V V -18.721379 -14.041444 -9.962944 -9.959024 -9.944523 -9.944150 -9.913145 -9.912773 -9.912336 -9.911598 -9.910131 -9.908235 -9.907918 -9.907629 -9.906848 -9.906736 -9.905003 -9.903700 -9.902543 -9.896855 -9.892754 -0.913077 -0.883896 -0.780303 -0.771979 -0.736253 -0.704126 -0.691776 -0.683632 -0.670998 -0.669792 -0.660274 -0.618232 -0.579721 -0.558533 -0.548977 -0.538861 -0.520539 -0.499865 -0.488194 -0.475397 -0.456688 -0.448931 -0.429787 -0.429461 -0.417975 -0.411119 -0.398869 -0.391632 -0.388766 -0.384609 -0.379527 -0.371562 -0.368788 -0.356386 -0.356055 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213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13253 0.85918 0.97265 0.87002 1.33726 1.04269 0.98467 0.47475 0.22466 0.37045 1.15908 0.83122 0.80902 0.70184 0.94358 0.93381 1.21518 0.07582 0.04419 0.43387 1.17442 0.81407 0.76684 0.33033 0.84025 0.93809 0.78461 -0.08879 -0.15275 0.19234 1.17432 0.81397 0.75291 0.41498 0.91082 0.90878 0.79901 -0.13412 -0.38516 0.21430 1.17432 0.81405 0.74516 0.54414 0.91034 0.92423 0.79946 0.01602 0.14624 0.28223 1.17431 0.81407 0.74356 0.55167 0.93419 0.89943 0.80379 0.09102 0.07411 0.28207 1.17438 0.81395 0.75019 0.57876 0.93276 0.92628 0.74867 0.13995 0.10883 0.23713 1.17441 0.81396 0.75202 0.57454 0.92362 0.93466 0.74456 0.09808 0.15952 0.24688 1.17426 0.81439 0.73367 0.70704 0.94619 0.78687 0.95359 0.22452 0.09101 0.21494 1.17426 0.81439 0.73370 0.70706 0.85006 0.88277 0.95384 0.15600 0.15783 0.21526 1.17444 0.81391 0.75893 0.55275 0.92509 0.93706 0.72877 0.01141 0.17434 0.25192 1.17436 0.81402 0.75178 0.51898 0.91811 0.92651 0.77386 0.02353 0.08336 0.24685 1.17440 0.81382 0.75525 0.47175 0.91177 0.90996 0.77071 -0.10269 -0.21984 0.22247 1.17458 0.81378 0.78576 0.36488 0.93425 0.85415 0.69313 0.04680 0.04823 0.18866 1.17447 0.81392 0.76355 0.52942 0.92807 0.95610 0.69890 -0.00892 0.09704 0.20537 1.17439 0.81399 0.75327 0.55686 0.93761 0.91753 0.75158 0.12217 0.07656 0.24072 1.17440 0.81400 0.75508 0.56112 0.91199 0.96018 0.73152 0.03227 0.19832 0.21873 1.17436 0.81397 0.75040 0.53803 0.90972 0.92541 0.78547 0.03798 0.11493 0.28728 1.17441 0.81411 0.75326 0.53015 0.91120 0.93450 0.76048 -0.03271 0.15908 0.24672 1.17441 0.81413 0.75441 0.53254 0.93708 0.91380 0.75480 0.11332 -0.00478 0.24466 1.17444 0.81414 0.75813 0.52967 0.93285 0.91660 0.74522 0.11207 0.01162 0.23800 0.51786 0.24432 0.51767 0.24286 0.51768 0.25869 0.51597 0.25516 0.51051 0.25094 0.51310 0.26663 0.51054 0.25096 0.51314 0.26704 0.51037 0.25083 0.51044 0.25062 0.51570 0.25461 0.51711 0.26447 0.50890 0.22896 0.51882 0.26191 0.50930 0.21073 0.51757 0.27517 0.51625 0.25886 0.51596 0.25585 0.51591 0.25582 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 35 36 37 38 39 40 O N 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 H H H H H H -0.268863 -0.147609 0.400595 0.530191 -0.356168 -0.368207 -0.410904 -0.422242 -0.646486 -0.645165 -0.328608 -0.231367 0.292403 0.095782 -0.157931 -0.344692 -0.357611 -0.337547 -0.251204 -0.234377 -0.232737 0.237815 0.239462 0.223622 0.228875 0.238555 0.220269 0.238497 0.219822 0.238801 0.238940 0.229685 0.218420 0.262141 0.219263 0.279966 0.207266 0.224885 0.228195 0.228269 0.00000 3.24040480e+00 -1.59614955e+00 -8.38746205e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2363 -4.0570 -0.2132 9.1837 -66.2474 -115.5049 -133.3704 7.3883 0.8187 1.3741 38.7935 -10.4640 -28.3295 7.3883 0.8187 1.3741 305.9428 -8.0280 -4.1519 30.0586 -86.4974 0.0079 -7.2340 8.7202 -4.4914 -3.4243 -14291.3039 -1179.8565 -169.1608 -83.5105 -56.7549 114.8680 -28.9399 -62.5501 -42.3598 -3138.2676 -3546.7128 -246.4383 40.2864 -0.1563 -13.1073 0 -864.2072591 7.758E-9 1.262E-5 28.8420504,-7.7797602,-21.0622902,5.4930198,0.6086629,1.021587 C01[X(C19H19N1O1)] 3.2404048 -1.5961495 -0.0838746 @ 0.000000760 -0.000070186 -0.000021511 -0.000001161 0.000000806 0.000013735 -0.000002712 0.000000366 -0.000009934 0.000005655 0.000000265 -0.000001322 0.000006175 0.000002645 -0.000004596 0.000002170 -0.000000115 -0.000008372 -0.000003343 0.000000912 0.000001988 -0.000004877 -0.000000502 -0.000004254 -0.000002153 0.000012739 0.000002388 -0.000008456 -0.000011574 -0.000007234 -0.000003520 -0.000005097 -0.000006427 0.000006586 0.000007762 -0.000002002 -0.000002324 -0.000030579 -0.000013826 0.000002287 0.000090959 0.000032556 -0.000006242 0.000004243 -0.000001212 0.000006522 0.000014503 0.000007752 -0.000002839 0.000000436 -0.000000177 0.000003358 -0.000012143 -0.000017184 -0.000013203 0.000000730 0.000007730 0.000001144 0.000006961 -0.000001029 0.000004409 -0.000009100 0.000000211 -0.000003718 0.000001712 0.000016419 -0.000005399 0.000000169 0.000002238 0.000001814 0.000000402 0.000006887 0.000000341 -0.000000814 -0.000006527 0.000003817 -0.000000848 0.000005313 0.000001927 -0.000001987 0.000002480 0.000001497 -0.000002113 0.000008314 0.000004264 0.000002634 0.000000854 0.000001756 0.000005509 -0.000003683 0.000004538 -0.000001601 -0.000001896 0.000000311 0.000000296 -0.000003990 -0.000001243 -0.000001003 0.000000829 0.000000707 -0.000001439 -0.000005938 -0.000000146 -0.000002526 0.000002007 -0.000000795 -0.000001447 -0.000005772 -0.000001552 0.000000903 0.000006030 0.000003058 -0.000000383 0.000006701 0.000000005 -0.000002389 -0.000002873 0.000000583 0.000000894 0.000005327 258.20939999999985 AuxInfo=1/0/N:9,10,21,19,20,12,15,11,16,17,18,7,8,5,6,4,13,3,14,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:40O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s4;s11;;s1s13;s12;s13;s13;s14s15;s16;s17;s19s20;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291379 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:9,10,21,19,20,12,15,11,16,17,18,7,8,5,6,4,13,3,14,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:40O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s4;s11;;s1s13;s12;s13;s13;s14s15;s16;s17;s19s20;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18869.inp" -scrdir="/scratch/" chk=000291379-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 000291379 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 16 14 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 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000093 0.000022 0.121172 0.027414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.822505e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.7663126933 248 580 248 74 74 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 40 40 40 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 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,10,21,19,20,12,15,11,16,17,18,7,8,5,6,4,13,3,14,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:40O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s4;s11;;s1s13;s12;s13;s13;s14s15;s16;s17;s19s20;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.875971 0.000000 9.482481 1.394264 0.000000 6.589082 4.289815 2.895558 0.000000 8.777887 2.466464 1.436668 2.472326 0.000000 8.867980 2.466200 1.433830 2.478156 2.452873 0.000000 7.386809 3.744374 2.469536 1.429316 1.399415 2.820340 0.000000 7.489105 3.741729 2.463209 1.427877 2.810378 1.401164 2.432030 0.000000 11.648942 1.469985 2.483961 5.185661 2.879463 3.810879 4.278807 4.946783 0.000000 11.717831 1.469726 2.481383 5.187133 3.810369 2.877706 4.950702 4.278863 2.541758 0.000000 5.140075 5.744943 4.350731 1.455962 3.823952 3.792354 2.545707 2.490877 6.616941 6.596571 0.000000 4.291664 6.711567 5.337619 2.551430 4.500343 5.021192 3.102974 3.808556 7.378864 7.717751 1.384208 0.000000 2.411962 11.751582 10.398846 7.633761 9.416054 10.086611 8.036696 8.803328 12.264182 12.803187 6.313909 5.086934 0.000000 1.281900 10.557542 9.180522 6.342372 8.311520 8.752174 6.913444 7.429528 11.188074 11.529451 4.959910 3.846265 1.511153 0.000000 2.852892 8.104350 6.718959 3.860069 5.936410 6.267164 4.540866 4.957452 8.813163 9.045800 2.476269 1.439836 3.852233 2.486709 0.000000 3.722686 11.799679 10.500991 7.903249 9.379112 10.380851 8.056516 9.191208 12.146444 12.961793 6.726420 5.384324 1.421821 2.588387 4.414903 0.000000 2.798022 13.032346 11.663514 8.843458 10.739532 11.258924 9.349184 9.933529 13.603052 14.029916 7.466852 6.326733 1.421831 2.507740 4.993191 2.445662 0.000000 2.404052 9.187459 7.826601 5.055095 6.889385 7.514528 5.497316 6.253010 9.757923 10.223331 3.763316 2.506736 2.580254 1.474917 1.381560 3.034499 3.852873 0.000000 4.871971 13.090781 11.816857 9.276716 10.648462 11.751765 9.357136 10.583084 13.363902 14.288471 8.127660 6.775642 2.461226 3.872569 5.826619 1.412224 2.821533 4.445983 0.000000 4.205882 14.209778 12.858841 10.087558 11.862368 12.531743 10.488913 11.231344 14.698516 15.261681 8.748092 7.544385 2.461559 3.817801 6.274233 2.826006 1.408377 5.038820 2.447084 0.000000 5.069976 14.241352 12.933533 10.285517 11.825701 12.761365 10.497055 11.529737 14.592632 15.386237 9.043270 7.741975 2.846838 4.356382 6.629306 2.450370 2.446822 5.282464 1.414085 1.416260 0.000000 9.440982 2.718562 2.198965 3.450331 1.093507 3.452590 2.151558 3.903694 2.526811 4.182448 4.695280 5.155080 9.841243 8.854172 6.589407 9.651554 11.207827 7.394882 10.848571 12.252153 12.093361 0.000000 9.584884 2.724187 2.199335 3.455081 3.454724 1.093345 3.913429 2.154669 4.188328 2.531414 4.645449 5.947618 10.957773 9.576850 7.110286 11.329636 12.077868 8.406593 12.714705 13.383148 13.680517 4.375349 0.000000 7.056624 4.613936 3.450445 2.189852 2.149457 3.915951 1.095763 3.433975 4.889624 5.915856 2.794877 2.825863 7.396757 6.414688 4.223711 7.264504 8.759726 4.950354 8.511687 9.817268 9.711708 2.448499 5.009125 0.000000 7.230199 4.620654 3.450191 2.179915 3.907802 2.157328 3.429728 1.097436 5.920033 4.902176 2.690026 4.073750 8.805413 7.359005 4.976017 9.355015 9.827352 6.340288 10.764613 11.174866 11.604532 5.001130 2.461133 4.348279 0.000000 11.516617 2.144143 2.822011 5.228664 2.872801 4.178016 4.198706 5.170788 1.108581 3.282192 6.604921 7.252170 12.015016 10.995834 8.682360 11.842321 13.362911 9.553716 13.025768 14.420187 14.269106 2.329465 4.677587 4.671355 6.182118 0.000000 12.713435 2.109002 3.387055 6.201531 3.963898 4.575157 5.362311 5.823841 1.100936 2.574459 7.646959 8.455911 13.362317 12.275387 9.886178 13.246431 14.697750 10.850441 14.459918 15.798265 15.692372 3.614995 4.736401 5.990558 6.728401 1.786399 0.000000 11.524771 2.143946 2.822456 5.229218 2.870432 4.180527 4.197241 5.172895 1.108541 3.286086 6.605802 7.251980 12.011726 10.997363 8.682876 11.817295 13.374988 9.552922 12.998991 14.428187 14.259298 2.323269 4.681379 4.668723 6.185112 1.794012 1.786218 0.000000 12.766617 2.109366 3.385839 6.202819 4.575773 3.962380 5.827334 5.362145 2.575265 1.100907 7.632416 8.706120 13.779950 12.537682 10.061050 13.879454 15.030693 11.204237 15.183307 16.240096 16.315849 4.731396 3.619244 6.722292 6.003068 3.347474 2.131557 3.348004 0.000000 11.621875 2.143818 2.819958 5.233026 4.178488 2.872476 5.177319 4.202085 3.280849 1.108672 6.577122 7.757831 12.820807 11.507214 9.031143 13.058686 14.001901 10.249554 14.404417 15.262032 15.453474 4.672970 2.334169 6.181976 4.687813 3.753044 3.343310 4.165200 1.786755 0.000000 11.623553 2.143065 2.816443 5.227515 4.176854 2.864667 5.174186 4.194517 3.287263 1.108511 6.571491 7.753142 12.814046 11.503878 9.026357 13.033985 14.009039 10.244829 14.378827 15.265977 15.442198 4.673433 2.323712 6.179838 4.679100 4.166363 3.350999 3.766452 1.786342 1.793803 0.000000 4.890831 6.270722 4.901895 2.170588 4.642910 4.044098 3.490931 2.643849 7.301749 6.921260 1.101182 2.120556 6.449921 4.991592 2.662353 7.075467 7.457123 4.043285 8.487560 8.805731 9.266367 5.601565 4.696509 3.873666 2.370493 7.360616 8.278456 7.362662 7.999884 6.798629 6.792089 0.000000 4.920649 6.586839 5.279799 2.836205 4.202005 5.261953 2.843703 4.241869 7.043390 7.744838 2.156647 1.099336 5.220920 4.215558 2.176558 5.222368 6.567661 2.748847 6.546788 7.661528 7.657055 4.647847 6.281207 2.201610 4.739418 6.832132 8.141409 6.830495 8.659400 7.875811 7.872046 3.106224 0.000000 2.477738 8.453787 7.059984 4.166897 6.472242 6.393257 5.115815 5.011737 9.308587 9.250267 2.711138 2.186925 4.149426 2.646652 1.100885 4.996941 5.054157 2.115652 6.381279 6.423865 6.995580 7.242489 7.111419 4.996487 4.786935 9.242292 10.350388 9.244613 10.306651 9.157920 9.153244 2.425799 3.141200 0.000000 4.103471 10.935347 9.671970 7.197875 8.490079 9.660628 7.208348 8.542497 11.206380 12.147538 6.138295 4.760834 2.192641 2.839779 4.034022 1.094484 3.446392 2.713325 2.163208 3.920281 3.432744 8.694717 10.649367 6.352804 8.815567 10.889777 12.303144 10.846320 13.030806 12.292149 12.252464 6.633957 4.421695 4.814352 0.000000 2.404357 13.140136 11.753478 8.879864 10.939291 11.220179 9.540170 9.855174 13.817907 14.047766 7.452521 6.450371 2.158587 2.651128 5.038251 3.425291 1.095108 4.118895 3.916256 2.190979 3.450292 11.499937 11.967732 9.061578 9.629434 13.617855 14.900667 13.643399 15.080066 13.963299 13.982667 7.282017 6.862744 4.859324 4.337199 0.000000 3.373850 9.133832 7.823525 5.236844 6.734284 7.711944 5.389908 6.558001 9.544064 10.280772 4.137601 2.761077 2.785208 2.229805 2.143549 2.685308 4.191341 1.095636 4.042327 5.166170 5.110570 7.086482 8.679855 4.656180 6.816169 9.275730 10.644819 9.273731 11.205549 10.375517 10.371371 4.659076 2.547289 3.093743 2.011420 4.698040 0.000000 5.847808 13.274308 12.053503 9.662637 10.811486 12.114426 9.585059 11.019665 13.428877 14.534282 8.621245 7.243146 3.451547 4.760448 6.459537 2.175774 3.917380 5.094812 1.095853 3.441111 2.179151 10.902700 13.116529 8.663022 11.297273 13.056411 14.513359 13.013938 15.380562 14.702932 14.664978 9.093090 6.857411 7.133609 2.483576 5.012051 4.488119 0.000000 4.843365 15.182041 13.819496 11.012331 12.862580 13.432127 11.479864 12.106541 15.712587 16.197312 9.640332 8.486907 3.452165 4.681531 7.166204 3.921783 2.173948 5.995909 3.440787 1.095779 2.181188 13.284677 14.249570 10.842952 11.984628 15.442416 16.810602 15.460297 17.192287 16.167463 16.180439 9.616075 8.670006 7.201652 5.016050 2.530082 6.207444 4.347754 0.000000 6.138851 15.232766 13.941055 11.331332 12.800800 13.809128 11.491456 12.593311 15.534558 16.403537 10.111073 8.795865 3.942846 5.452238 7.711851 3.443250 3.440639 6.356316 2.180754 2.183960 1.096009 13.022001 14.740953 10.671182 12.687650 15.189425 16.631740 15.177655 17.317443 16.485621 16.472997 10.354970 8.661520 8.091436 4.334213 4.361254 6.123943 2.511257 2.515533 0.000000 C19H19NO 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 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:9,10,21,19,20,12,15,11,16,17,18,7,8,5,6,4,13,3,14,2,1/E:(1,2)(4,5)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:40O1NC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s3;s4s5;s4s6;s2;s2;s4;s11;;s1s13;s12;s13;s13;s14s15;s16;s17;s19s20;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2295440 0.0695851 0.0659257 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= 13530 NPrTT= 69133 LenC2= 9828 LenP2D= 31098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.20D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 231 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -863.870734151423 -863.530374371630 0.340359779792 -863.562230505200 -0.031856133570 -864.063661380081 -0.501430874880 -864.143278242706 -0.079616862625 -864.195767249296 -0.052489006589 -864.203821385765 -0.008054136469 -864.206900233311 -0.003078847546 -864.207231511522 -0.000331278211 -864.207257855281 -0.000026343760 -864.207268879150 -0.000011023869 -864.207260380122 0.000008499028 -864.207259863724 0.000000516398 -864.207260619312 -0.000000755588 -864.207260723998 -0.000000104686 -864.207260756618 -0.000000032620 -864.207260758530 -0.000000001913 -864.207260758721 -0.000000000191 -864.207260758778 -0.000000000056 -864.207260759 19 8.596828104389e+02 -4.718432568775e+03 1.639776184884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410103. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 4.44D+03 6.26D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.15D+03 8.95D+00. 120 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 3.65D+00 2.24D-01. 120 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.52D-03 3.52D-03. 79 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.85D-07 3.75D-05. 13 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.46D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.28D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 718.939 -5.455 213.767 1.608 -0.840 93.667 1476.597 -49.010 467.838 5.322 -2.551 141.247 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2669S 2018-04-11T07:45:30.000+02:00 -18.72138 -14.04145 -9.96294 -9.95903 -9.94452 -9.94415 -9.91315 -9.91277 -9.91234 -9.91160 -9.91013 -9.90824 -9.90791 -9.90763 -9.90685 -9.90673 -9.90500 -9.90370 -9.90254 -9.89686 -9.89276 -0.91307 -0.88390 -0.78030 -0.77198 -0.73625 -0.70413 -0.69178 -0.68363 -0.67100 -0.66979 -0.66027 -0.61823 -0.57972 -0.55853 -0.54898 -0.53886 -0.52054 -0.49987 -0.48820 -0.47540 -0.45669 -0.44893 -0.42979 -0.42946 -0.41797 -0.41112 -0.39887 -0.39163 -0.38877 -0.38461 -0.37953 -0.37156 -0.36879 -0.35639 -0.35605 -0.35440 -0.34555 -0.34020 -0.33459 -0.32294 -0.31026 -0.30898 -0.30335 -0.29751 -0.29336 -0.28880 -0.26028 -0.23321 -0.22427 -0.21876 -0.20802 -0.18058 -0.16662 -0.10082 -0.05637 -0.04177 -0.03344 -0.01280 0.02609 0.05419 0.05575 0.06850 0.08154 0.08497 0.09024 0.10318 0.10954 0.11944 0.12166 0.12313 0.12686 0.12805 0.12917 0.13340 0.13773 0.14294 0.15111 0.15974 0.17099 0.17405 0.17815 0.18952 0.19465 0.20230 0.20841 0.21308 0.22007 0.22389 0.22507 0.23656 0.24669 0.25290 0.26321 0.27115 0.27411 0.28151 0.28576 0.28839 0.29280 0.29508 0.29950 0.30918 0.30957 0.31512 0.31679 0.32008 0.33302 0.33467 0.33766 0.33995 0.34353 0.35161 0.35204 0.35322 0.36184 0.36859 0.37069 0.37750 0.38266 0.38652 0.39230 0.39487 0.40473 0.41227 0.41307 0.41484 0.41894 0.42591 0.42643 0.43154 0.43519 0.43716 0.44152 0.45057 0.46312 0.47295 0.48130 0.48524 0.49614 0.50713 0.51025 0.51950 0.53005 0.54480 0.55107 0.56671 0.58188 0.59173 0.61419 0.61632 0.62203 0.64375 0.65280 0.65530 0.66519 0.67081 0.67818 0.72551 0.73929 0.74504 0.76123 0.76731 0.79417 0.81901 0.82563 0.84973 0.89181 0.90098 0.90679 0.91598 0.92722 0.94078 0.95373 0.96407 0.97334 0.98242 1.00182 1.01091 1.02252 1.03611 1.04132 1.04496 1.06072 1.07707 1.08596 1.09084 1.10810 1.11638 1.13634 1.14288 1.15655 1.17542 1.19236 1.24493 1.26026 1.29664 1.31256 1.31452 1.35607 1.40453 1.41952 1.45597 1.46670 1.50058 1.55074 1.69316 22.26657 22.38020 22.46935 22.50555 22.51164 22.53655 22.55533 22.55877 22.56935 22.59237 22.61233 22.64653 22.68687 22.70438 22.74631 22.75789 22.77695 22.78761 22.79396 31.53476 41.57675 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 35 36 37 38 39 40 O N 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 H H H H H H -0.268870 -0.147618 0.400628 0.530171 -0.356175 -0.368208 -0.410893 -0.422254 -0.646487 -0.645176 -0.328602 -0.231364 0.292457 0.095824 -0.157938 -0.344784 -0.357649 -0.337532 -0.251205 -0.234404 -0.232724 0.237818 0.239462 0.223622 0.228879 0.238549 0.220270 0.238503 0.219826 0.238796 0.238951 0.229686 0.218420 0.262142 0.219271 0.279990 0.207252 0.224893 0.228210 0.228267 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 O N C C C C C C C C C C C C C C C C C C C -0.268870 -0.147618 0.400628 0.530171 -0.118358 -0.128746 -0.187271 -0.193375 0.050835 0.052396 -0.098916 -0.012944 0.292457 0.095824 0.104204 -0.125512 -0.077659 -0.130281 -0.026313 -0.006195 -0.004457 0.00000 -3.25089627e+00 1.57698653e+00 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562.5489 614.2665 634.9965 661.2036 677.4816 696.1881 718.9900 739.2818 787.8829 804.5640 820.9212 825.2232 842.4184 849.5578 859.1033 901.1837 937.1130 941.4148 942.1660 957.6616 962.1107 987.2975 989.2386 994.6840 1010.3776 1017.4296 1021.6643 1037.6361 1056.9894 1084.6398 1105.9578 1111.2154 1130.8942 1166.5377 1169.8837 1178.2245 1186.2318 1202.2557 1208.9534 1248.5976 1257.7023 1260.8614 1283.3537 1300.2146 1316.5688 1333.8395 1354.7484 1369.7927 1384.3494 1386.9736 1430.8534 1431.1635 1453.1202 1460.3292 1465.2289 1477.4932 1478.3071 1493.0136 1500.3788 1507.4202 1530.0401 1547.8389 1585.2475 1603.2322 1606.9746 1612.1610 1642.2015 2946.7443 2953.5772 3014.7489 3017.3064 3080.9938 3089.9453 3102.1084 3102.8153 3111.2825 3120.8245 3123.5660 3132.7213 3134.2593 3137.7143 3149.8102 3158.6894 3164.3923 3167.5991 3168.3815 3.6497 3.8813 5.1113 5.9547 3.0311 2.9499 5.2168 2.7586 1.6325 6.5598 3.2347 1.1454 3.2962 2.3335 2.8564 4.3137 2.7838 5.2061 4.8175 2.8462 3.2481 4.9260 3.1149 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