Gaussian 09 GINC-KIMIK2022 CBGUSER 000101993 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,19,20,14,15,17,12,13,10,11,8,9,18,7,6,5,4,16,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s4;s5;s5;s6s8;s6s9;s7s10;s7s11;s1s6;s7;s16s17;s2;s2;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5503.inp" -scrdir="/scratch/" chk=000101993.chk nprocshared=4 mem=7GB #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 000101993 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 19 20 5 21 22 8 9 10 11 12 13 16 14 15 17 12 23 13 24 14 25 15 26 27 28 29 30 18 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2258 1.4104 1.4494 1.4494 1.4105 1.4494 1.4494 1.3948 1.3949 1.3949 1.3948 1.3809 1.3809 1.4828 1.3948 1.3949 1.4545 1.3949 1.0863 1.3949 1.0863 1.3949 1.0864 1.3948 1.0863 1.0848 1.086 1.0861 1.0874 1.4895 1.3521 1.0879 1.082 1.0957 1.0959 1.0951 1.0959 1.0951 1.096 1.0951 1.0958 1.0959 1.0959 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 19 5 5 21 2 2 8 3 3 10 12 12 13 14 14 15 4 4 12 4 4 13 5 5 14 5 5 15 6 6 8 6 6 9 7 7 10 7 7 11 1 1 6 7 7 18 16 16 17 2 2 2 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 3 3 3 42 42 43 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 20 21 22 22 8 9 9 10 11 11 13 16 16 15 17 17 12 23 23 13 24 24 14 25 25 15 26 26 8 27 27 9 28 28 10 29 29 11 30 30 6 18 18 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.4188 120.4177 119.1604 120.4182 120.4194 119.1592 120.017 119.9871 119.9959 120.0029 119.9965 120.0006 122.0415 118.9791 118.9795 120.0048 119.9999 119.9953 120.0075 121.8298 118.1625 120.0016 121.8763 118.1184 120.0061 121.8116 118.1743 119.9986 121.8735 118.1235 118.9745 123.3802 117.6015 118.979 121.866 119.1549 119.989 122.6016 117.3924 120.0008 121.0232 118.9755 119.7184 122.6139 117.6529 125.1963 115.3406 119.4618 120.3251 118.6031 120.9002 111.4795 111.1607 110.7542 106.6719 109.1415 107.4625 111.1226 110.7703 111.5042 107.4835 106.6396 109.1486 110.7557 111.1602 111.4749 107.461 109.1384 106.6801 111.1209 111.5041 110.7678 106.6489 107.4818 109.1457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 19 19 20 20 4 4 4 20 20 20 4 4 4 19 19 19 21 21 22 22 5 5 5 22 22 22 5 5 5 21 21 21 2 2 9 9 2 2 8 8 3 3 11 11 3 3 10 10 13 13 16 16 12 12 16 16 12 12 13 13 15 15 17 17 14 14 17 17 14 14 15 15 4 4 23 23 4 4 24 24 5 5 25 25 5 5 26 26 1 1 6 6 7 7 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 4 4 4 4 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 8 9 8 9 33 34 35 33 34 35 36 37 38 36 37 38 10 11 10 11 39 40 41 39 40 41 42 43 44 42 43 44 12 23 12 23 13 24 13 24 14 25 14 25 15 26 15 26 8 27 8 27 9 28 9 28 1 18 1 18 10 29 10 29 11 30 11 30 18 31 18 31 6 27 6 27 6 28 6 28 7 29 7 29 7 30 7 30 17 32 17 32 16 32 16 32 30.007 -149.9254 -150.6429 29.4247 42.3177 161.1933 -79.414 -137.0406 -18.165 101.2277 160.9955 -79.5997 42.1694 -19.6463 99.7585 -138.4723 30.0056 -149.9702 -150.6465 29.3777 -79.4753 161.1331 42.2504 101.1686 -18.223 -137.1057 161.0168 42.1803 -79.5833 -19.6271 -138.4637 99.7728 -179.9252 0.2389 0.0071 -179.8288 179.9382 0.642 0.0058 -179.2904 -179.975 1.0677 0.0008 -178.9565 179.9767 0.7616 0.0009 -179.2142 0.0006 -177.5323 179.9536 2.4207 0.0122 -179.8772 -179.9408 0.1698 -151.3766 29.9911 28.5779 -150.0545 0.0025 178.464 179.9923 -1.5462 -0.0008 179.7518 -179.9906 -0.238 -19.9956 159.5893 159.9942 -20.4209 -0.0103 177.6651 179.8315 -2.4931 -0.0153 179.8772 179.3071 -0.8005 -0.0025 -178.5428 178.9923 0.4521 -0.0009 -179.7586 179.2433 -0.5143 -0.1068 -175.3899 178.4831 3.2 -179.1711 -3.9976 1.2598 176.4333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11742 LenP2D= 36588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.33D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00124 0.00431 0.00698 0.00925 0.01041 0.01044 0.01072 0.01169 0.01580 0.01700 0.01830 0.01890 0.01903 0.01978 0.02015 0.02038 0.02088 0.02127 0.02149 0.02153 0.02154 0.02157 0.02159 0.02164 0.02172 0.02201 0.02202 0.02232 0.02284 0.02344 0.02707 0.05048 0.07248 0.07259 0.07281 0.07298 0.07499 0.07521 0.07530 0.07556 0.15235 0.15480 0.15946 0.15990 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16013 0.16017 0.16041 0.16064 0.16074 0.16112 0.16348 0.16512 0.21871 0.21956 0.22015 0.22107 0.22434 0.22957 0.23230 0.24018 0.24680 0.24983 0.24998 0.25013 0.25029 0.25107 0.26584 0.27476 0.30842 0.33491 0.34004 0.34093 0.34133 0.34140 0.34142 0.34148 0.34151 0.34174 0.34219 0.34234 0.34246 0.34326 0.34422 0.35035 0.35107 0.35214 0.35242 0.35255 0.35272 0.35279 0.35471 0.35659 0.35970 0.37708 0.38315 0.38321 0.38390 0.39254 0.40093 0.42059 0.42308 0.42896 0.43203 0.44110 0.45094 0.46198 0.46456 0.46505 0.46569 0.47142 0.48344 0.49357 0.51398 0.55003 0.87303 RFO step: Lambda=-1.19850634D-08. 1 2 0.00121206 0.00000074 0.00000043 0.00000011 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 R42 R43 R44 R45 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.42660 2.63783 2.77512 2.77647 2.63817 2.77589 2.77600 2.70786 2.71234 2.71371 2.70790 2.68902 2.69092 2.82836 2.69810 2.69569 2.75790 2.65388 2.06660 2.64511 2.06687 2.64614 2.06678 2.65054 2.06633 2.06910 2.07021 2.07113 2.07354 2.80180 2.59748 2.08016 2.06911 2.09581 2.08111 2.09566 2.08117 2.09513 2.09519 2.09557 2.08094 2.09543 2.08101 2.09543 2.09543 2.09646 2.09716 2.08956 2.09812 2.09521 2.08986 2.11678 2.11656 2.04984 2.11515 2.11889 2.04915 2.04426 2.17710 2.06183 2.03617 2.16269 2.08433 2.11015 2.09961 2.07342 2.10726 2.09944 2.07649 2.11224 2.09677 2.07418 2.10592 2.10107 2.07620 2.12478 2.10369 2.05472 2.13008 2.04594 2.10717 2.12828 2.08709 2.06782 2.13461 2.07114 2.07744 2.09100 2.10921 2.08297 2.23514 2.03718 2.01086 2.10674 2.07338 2.10306 1.95091 1.91050 1.94985 1.88366 1.88342 1.88305 1.90977 1.95041 1.95081 1.88341 1.88352 1.88349 1.95126 1.90966 1.95059 1.88281 1.88425 1.88278 1.91032 1.95019 1.95019 1.88354 1.88356 1.88363 -0.00332 3.13795 3.13901 -0.00290 1.06387 -3.13329 -1.04870 -2.07846 0.00757 2.09216 -3.13894 -1.05402 1.05895 0.00339 2.08831 -2.08191 -0.00027 3.14139 -3.13934 0.00232 -1.06211 3.13644 1.05228 2.07697 -0.00766 -2.09182 -3.14088 1.05701 -1.05556 0.00322 -2.08207 2.08854 3.14065 -0.00115 -0.00063 3.14076 -3.14052 0.00054 0.00077 -3.14137 -3.14100 0.00064 0.00053 -3.14102 3.14078 -0.00079 -0.00075 3.14086 0.00058 -3.14128 -3.14000 0.00133 -0.00044 3.14140 3.14021 -0.00114 3.14044 -0.00037 -0.00013 -3.14094 -0.00054 3.14090 3.14086 -0.00088 0.00032 -3.14121 -3.14110 0.00056 -0.00093 3.14154 3.14047 -0.00024 -0.00004 -3.14138 -3.14143 0.00041 -0.00024 3.14110 -3.14129 0.00005 0.00012 -3.14132 -3.14152 0.00023 0.00034 -3.14133 -3.14128 0.00024 -0.00485 3.13748 3.13595 -0.00490 -3.14052 0.00032 0.00021 3.14104 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00007 0.00003 0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00022 0.00023 0.00022 0.00022 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00005 -0.00003 -0.00005 -0.00007 -0.00003 -0.00006 -0.00006 -0.00010 -0.00008 -0.00012 0.00005 0.00002 0.00007 0.00005 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00010 0.00018 0.00009 0.00017 0.00001 -0.00007 0.00004 -0.00004 -0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00003 -0.00006 0.00000 0.00000 0.00005 -0.00006 0.00003 0.00002 0.00000 -0.00005 -0.00004 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00002 -0.00006 -0.00007 0.00005 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00006 0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00005 -0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00002 0.00009 0.00001 -0.00010 -0.00010 0.00002 0.00007 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00009 -0.00001 -0.00005 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00009 -0.00017 -0.00021 -0.00029 0.00049 0.00051 0.00049 0.00060 0.00062 0.00060 0.00032 0.00033 0.00034 0.00021 0.00021 0.00023 -0.00113 -0.00105 0.00068 0.00076 0.00115 0.00105 0.00113 -0.00066 -0.00075 -0.00068 -0.00085 -0.00090 -0.00091 0.00095 0.00090 0.00089 0.00002 -0.00001 0.00010 0.00007 0.00001 -0.00005 -0.00007 -0.00013 -0.00009 -0.00023 -0.00017 -0.00031 0.00013 0.00027 0.00021 0.00035 -0.00002 -0.00017 0.00003 -0.00012 0.00005 0.00009 0.00000 0.00004 -0.00069 -0.00065 -0.00064 -0.00060 0.00013 0.00010 0.00009 0.00006 -0.00008 -0.00010 -0.00005 -0.00006 -0.00050 -0.00049 -0.00054 -0.00053 -0.00006 0.00009 -0.00002 0.00012 0.00000 -0.00005 0.00005 0.00001 0.00000 0.00003 0.00014 0.00017 -0.00009 -0.00007 -0.00022 -0.00021 -0.00030 -0.00031 -0.00034 -0.00035 -0.00006 -0.00005 -0.00007 -0.00006 2.42656 2.63781 2.77512 2.77647 2.63813 2.77592 2.77603 2.70788 2.71228 2.71372 2.70790 2.68908 2.69087 2.82839 2.69812 2.69569 2.75785 2.65384 2.06661 2.64515 2.06687 2.64613 2.06679 2.65053 2.06634 2.06909 2.07020 2.07113 2.07353 2.80187 2.59747 2.08018 2.06910 2.09582 2.08111 2.09564 2.08117 2.09512 2.09519 2.09557 2.08093 2.09543 2.08100 2.09545 2.09540 2.09646 2.09720 2.08953 2.09815 2.09522 2.08980 2.11671 2.11662 2.04986 2.11512 2.11889 2.04917 2.04427 2.17708 2.06184 2.03618 2.16267 2.08433 2.11014 2.09955 2.07349 2.10725 2.09946 2.07647 2.11223 2.09673 2.07423 2.10592 2.10105 2.07621 2.12478 2.10365 2.05476 2.13007 2.04598 2.10713 2.12828 2.08704 2.06787 2.13459 2.07113 2.07746 2.09100 2.10919 2.08300 2.23523 2.03719 2.01077 2.10664 2.07340 2.10314 1.95096 1.91051 1.94983 1.88365 1.88341 1.88303 1.90978 1.95040 1.95085 1.88342 1.88348 1.88348 1.95124 1.90966 1.95058 1.88290 1.88424 1.88272 1.91032 1.95023 1.95016 1.88356 1.88353 1.88364 -0.00341 3.13778 3.13881 -0.00319 1.06435 -3.13278 -1.04822 -2.07786 0.00819 2.09276 -3.13862 -1.05370 1.05929 0.00360 2.08852 -2.08168 -0.00140 3.14034 -3.13866 0.00308 -1.06096 3.13750 1.05341 2.07632 -0.00841 -2.09250 3.14145 1.05611 -1.05647 0.00417 -2.08117 2.08944 3.14067 -0.00116 -0.00053 3.14083 -3.14051 0.00048 0.00070 -3.14150 -3.14109 0.00040 0.00036 -3.14133 3.14091 -0.00052 -0.00054 3.14121 0.00056 -3.14145 -3.13997 0.00121 -0.00039 3.14149 3.14021 -0.00110 3.13975 -0.00102 -0.00077 -3.14154 -0.00041 3.14100 3.14095 -0.00082 0.00023 -3.14130 -3.14115 0.00050 -0.00143 3.14106 3.13993 -0.00077 -0.00010 -3.14129 -3.14146 0.00054 -0.00024 3.14106 -3.14124 0.00006 0.00012 -3.14130 -3.14138 0.00039 0.00025 -3.14140 -3.14150 0.00003 -0.00515 3.13718 3.13562 -0.00525 -3.14058 0.00027 0.00013 3.14098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.004567 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.209793e-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 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 16 4 19 20 5 21 22 8 9 10 11 12 13 16 14 15 17 12 23 13 24 14 25 15 26 27 28 29 30 18 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.2841 1.3959 1.4685 1.4692 1.3961 1.4689 1.469 1.4329 1.4353 1.436 1.433 1.423 1.424 1.4967 1.4278 1.4265 1.4594 1.4044 1.0936 1.3997 1.0937 1.4003 1.0937 1.4026 1.0935 1.0949 1.0955 1.096 1.0973 1.4827 1.3745 1.1008 1.0949 1.1091 1.1013 1.109 1.1013 1.1087 1.1087 1.1089 1.1012 1.1089 1.1012 1.1089 1.1089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 19 5 5 21 2 2 8 3 3 10 12 12 13 14 14 15 4 4 12 4 4 13 5 5 14 5 5 15 6 6 8 6 6 9 7 7 10 7 7 11 1 1 6 7 7 18 16 16 17 2 2 2 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 3 3 3 42 42 43 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 20 21 22 22 8 9 9 10 11 11 13 16 16 15 17 17 12 23 23 13 24 24 14 25 25 15 26 26 8 27 27 9 28 28 10 29 29 11 30 30 6 18 18 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.1185 120.1583 119.7232 120.2134 120.0464 119.7401 121.2827 121.2701 117.4472 121.1891 121.4033 117.4076 117.1276 124.7384 118.134 116.6638 123.913 119.4232 120.9028 120.2989 118.7983 120.7369 120.2889 118.9741 121.0224 120.1361 118.8415 120.6605 120.3822 118.9573 121.7409 120.5325 117.7266 122.0446 117.2235 120.7319 121.9416 119.5814 118.4771 122.3041 118.6673 119.0286 119.8054 120.8491 119.3455 128.0644 116.7216 115.214 120.7074 118.7958 120.4967 111.7791 109.4635 111.7182 107.926 107.9122 107.8907 109.4217 111.75 111.7732 107.9117 107.9177 107.9159 111.7988 109.4155 111.7603 107.8772 107.9595 107.8752 109.4532 111.7377 111.7378 107.9187 107.9199 107.9242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 19 19 20 20 4 4 4 20 20 20 4 4 4 19 19 19 21 21 22 22 5 5 5 22 22 22 5 5 5 21 21 21 2 2 9 9 2 2 8 8 3 3 11 11 3 3 10 10 13 13 16 16 12 12 16 16 12 12 13 13 15 15 17 17 14 14 17 17 14 14 15 15 4 4 23 23 4 4 24 24 5 5 25 25 5 5 26 26 1 1 6 6 7 7 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 4 4 4 4 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 8 9 8 9 33 34 35 33 34 35 36 37 38 36 37 38 10 11 10 11 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-179.9384 0.0183 0.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,14,15,17,12,13,10,11,8,9,18,7,6,5,4,16,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s4;s5;s5;s6s8;s6s9;s7s10;s7s11;s1s6;s7;s16s17;s2;s2;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.351765 0.000000 8.489320 12.374033 0.000000 4.967128 1.410424 11.171593 0.000000 7.078945 11.144125 1.410522 9.900559 0.000000 2.346016 4.171811 8.995474 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16.428216 15.814496 15.814119 1.786632 0.000000 9.405689 12.860601 2.143605 11.722005 2.820299 9.583754 5.225625 10.408514 11.951441 2.867156 4.177208 9.290125 10.979627 4.194298 5.169963 8.722565 6.605253 7.250663 12.863334 14.187156 1.108854 3.286444 10.357845 12.995169 2.321271 4.678838 8.297524 11.359534 4.666874 6.182637 7.377275 6.840390 12.494976 13.921918 12.351237 14.962847 14.454099 14.343954 1.793762 1.786550 0.000000 10.404767 15.057712 2.109062 13.789864 3.387202 11.262356 6.204503 12.609311 13.730534 4.576303 3.963684 11.327417 12.556410 5.828238 5.364898 10.085327 7.637365 8.706386 15.294289 16.265843 2.575376 1.101221 12.770599 14.690869 4.732246 3.620498 10.470701 12.679099 6.723961 6.007395 8.026208 8.669989 14.928454 16.386801 14.910551 17.153860 16.370649 16.369452 3.345335 2.132266 3.351654 0.000000 9.229037 14.278793 2.143377 12.964646 2.819106 10.313391 5.232026 11.876424 12.772406 4.177255 2.870818 10.541157 11.536322 5.175632 4.201848 9.044548 6.579266 7.754223 14.646646 15.409485 3.282809 1.108854 12.156300 13.682741 4.672632 2.331842 9.780680 11.560854 6.181033 4.689137 6.823018 7.881655 14.276912 15.745882 14.371089 16.344728 15.412327 15.514981 3.755896 3.348354 4.166789 1.787072 0.000000 9.227106 14.273130 2.143377 12.959730 2.818547 10.310236 5.230558 11.871909 12.768000 4.178058 2.867925 10.537511 11.532732 5.175724 4.199097 9.042334 6.577361 7.752660 14.640061 15.403965 3.285061 1.108852 12.151586 13.678130 4.674671 2.327116 9.777449 11.557693 6.181829 4.685476 6.820282 7.880742 14.382831 15.737998 14.252443 16.338967 15.511001 15.405692 4.165648 3.347746 3.764920 1.787084 1.793299 0.000000 0.8520316 0.0739738 0.0681837 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= 245 245 245 245 245 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 11501 LenP2D= 35882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.91D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.273017674465 -920.349691019520 -0.076673345055 -920.518060615087 -0.168369595567 -918.073213468379 2.444847146709 -920.412663362122 -2.339449893743 -920.642973286517 -0.230309924395 -920.652957717174 -0.009984430657 -920.656331946783 -0.003374229609 -920.656894224624 -0.000562277841 -920.656916450208 -0.000022225584 -920.656927678934 -0.000011228726 -920.656925746725 0.000001932210 -920.656928549260 -0.000002802536 -920.656928541070 0.000000008190 -920.656928617064 -0.000000075993 -920.656928628641 -0.000000011577 -920.656928628781 -0.000000000140 -920.656928628853 -0.000000000073 -920.656928628844 0.000000000009 -920.656928629 19 9.173742862846e+02 -5.294728855719e+03 1.880502827757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.28745606e-01 2.23493435e+00 3.34717133e-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 41 42 43 44 8 7 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 1 1 1 0.004298777 -0.073419688 -0.005433525 0.006762429 -0.003759643 -0.000202561 -0.007360808 -0.003873902 -0.001193367 -0.034799144 0.021069769 0.002612385 0.038033516 0.017876516 0.003937349 0.041088076 -0.013586948 -0.001461398 -0.029585882 -0.011248706 -0.001731980 0.015907957 0.011556765 -0.014023182 0.001602632 -0.022399188 0.011606205 -0.021950711 0.012705049 -0.001995491 -0.001368739 -0.024771678 0.001254521 -0.014377871 0.025437880 -0.005857619 -0.025218983 -0.005006214 0.008767018 0.012293917 0.021128318 0.000101437 0.015883100 -0.005243540 -0.000664445 0.003821854 0.056199112 0.005045859 0.014238423 -0.003036821 -0.000720655 -0.015582423 -0.006596171 -0.002054454 0.000805003 0.004909269 0.000595924 -0.003943386 -0.003108068 -0.000218079 0.000051936 0.004122087 -0.002943927 0.003134352 -0.002383962 0.003173159 -0.003890925 0.005387482 -0.001136158 -0.006261903 0.000546813 0.001877304 0.003826432 0.005116318 -0.000894678 0.006264844 -0.000070849 0.001313293 0.007496090 -0.000411384 -0.000885758 0.004837355 -0.005525604 -0.000899802 -0.006786449 -0.000733131 -0.002038517 -0.002983099 -0.005419131 0.000880418 -0.005530954 -0.008438959 0.001006697 -0.000717341 0.007986750 0.001522302 0.003915016 -0.001328397 -0.005870355 -0.005214904 -0.000637672 0.002126426 0.003525394 0.011831862 -0.002441738 -0.002289714 0.005024342 -0.001409336 -0.008287463 -0.009075695 0.002718465 0.003661197 -0.003208503 0.004920010 -0.002167573 0.011125760 -0.005267010 0.005405754 -0.001312825 0.000821781 -0.005865963 0.001556274 0.003471045 0.002277729 0.005150947 -0.000330768 -0.001905847 -0.005428080 -0.003812418 0.006958302 -0.008706553 0.005735623 0.073419688 0.012963224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.691503198774 -920.691519324947 -0.000016126173 -920.691519281367 0.000000043580 -920.691519355445 -0.000000074078 -920.691519376981 -0.000000021535 -920.691519378869 -0.000000001888 -920.691519378938 -0.000000000069 -920.691519379006 -0.000000000068 -920.691519379 8 9.159225535507e+02 -5.234867032149e+03 1.851443921624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 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= 34980 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 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 V V V V V V V V V V V -18.705614 -14.031578 -14.027208 -9.949191 -9.949100 -9.944278 -9.937168 -9.936520 -9.933460 -9.932523 -9.901892 -9.900788 -9.900309 -9.900304 -9.898786 -9.897915 -9.895181 -9.893512 -9.891654 -9.889060 -9.888563 -9.881127 -0.897229 -0.874562 -0.870225 -0.768923 -0.759032 -0.708983 -0.682641 -0.682019 -0.676647 -0.663082 -0.660232 -0.654216 -0.616416 -0.600367 -0.555457 -0.545027 -0.536156 -0.523438 -0.502304 -0.480733 -0.474167 -0.459863 -0.443173 -0.434981 -0.427900 -0.421533 -0.417488 -0.402766 -0.397671 -0.393731 -0.380528 -0.375077 -0.373663 -0.371813 -0.368403 -0.367915 -0.361868 -0.354547 -0.346240 -0.341709 -0.337420 -0.335813 -0.328413 -0.327677 -0.306250 -0.305115 -0.304003 -0.287195 -0.276687 -0.271328 -0.240669 -0.222799 -0.216922 -0.211032 -0.167165 -0.165562 -0.159202 -0.080085 -0.033774 -0.028328 -0.022548 0.019545 0.063460 0.063713 0.067366 0.075174 0.079816 0.086785 0.090406 0.093123 0.098685 0.115070 0.120746 0.128095 0.133144 0.134699 0.135433 0.136036 0.137526 0.139514 0.142082 0.154341 0.161399 0.166700 0.172377 0.178031 0.181867 0.182893 0.189995 0.197792 0.208221 0.209741 0.213717 0.214425 0.223808 0.228041 0.231784 0.235544 0.240701 0.256221 0.269559 0.274808 0.275252 0.290748 0.292748 0.294739 0.302433 0.317393 0.317557 0.317791 0.319504 0.321114 0.323437 0.330164 0.333402 0.338972 0.342239 0.347311 0.349368 0.350432 0.354008 0.354934 0.358025 0.373987 0.379892 0.380650 0.382976 0.385175 0.399584 0.402159 0.406007 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13252 0.85920 0.97106 0.86758 1.33307 1.03760 0.99734 0.47580 0.23047 0.37458 1.15907 0.83122 0.80810 0.70094 0.94144 0.93956 1.21384 0.07260 0.05627 0.42766 1.15907 0.83122 0.80816 0.70094 0.94159 0.94013 1.21287 0.07377 0.05528 0.42611 1.17443 0.81405 0.76754 0.32854 0.85127 0.92511 0.78453 -0.09282 -0.14049 0.18465 1.17442 0.81407 0.76658 0.33037 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0.18721 0.21733 1.17434 0.81390 0.74635 0.55144 0.91288 0.92032 0.79215 0.03004 0.10868 0.27660 1.17426 0.81439 0.73363 0.70514 0.95621 0.78168 0.94803 0.22969 0.09083 0.21315 1.17426 0.81439 0.73365 0.70559 0.82261 0.91117 0.95201 0.13516 0.18027 0.21657 1.17426 0.81439 0.73359 0.70584 0.95410 0.78413 0.94787 0.22928 0.09128 0.21239 1.17426 0.81439 0.73364 0.70599 0.83078 0.90322 0.95200 0.14137 0.17428 0.21557 0.51840 0.24844 0.51804 0.24588 0.51819 0.24681 0.51793 0.24488 0.51950 0.26898 0.50970 0.21476 0.51798 0.26026 0.51572 0.25104 0.50961 0.21980 0.52030 0.27964 0.51072 0.25352 0.51342 0.26919 0.51073 0.25327 0.51344 0.27075 0.51062 0.25134 0.51063 0.25152 0.51070 0.25278 0.51330 0.26852 0.51073 0.25266 0.51332 0.26933 0.51055 0.25194 0.51056 0.25195 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 41 42 43 44 O N 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 H H H -0.279208 -0.150717 -0.149149 0.403187 0.400165 0.314834 0.518430 -0.376491 -0.361025 -0.360293 -0.372632 -0.358732 -0.388763 -0.404518 -0.422475 0.082583 -0.301792 -0.326705 -0.647019 -0.645675 -0.647117 -0.645496 0.233153 0.236079 0.234995 0.237187 0.211515 0.275538 0.221755 0.233242 0.270583 0.200056 0.235764 0.217391 0.236001 0.215805 0.238033 0.237854 0.236519 0.218181 0.236611 0.217350 0.237507 0.237487 0.00000 6.19068795e-01 2.41872547e+00 -3.93277683e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5735 6.1478 -0.9996 6.4242 -40.5127 -126.0869 -139.5409 -5.3335 0.1257 -1.5724 61.5341 -24.0400 -37.4941 -5.3335 0.1257 -1.5724 23.2124 12.3432 -38.8851 15.3125 96.6933 -19.4028 -2.6253 -12.7918 -20.2598 -5.0062 -12408.8125 -1681.2200 -227.5041 1.3582 24.2606 -52.7739 119.0218 82.2478 122.7222 -2879.8578 -3277.2185 -328.2612 -55.4041 34.4577 4.6242 0 -920.6915194 8.151E-9 8.469E-6 45.7491191,-17.8731778,-27.8759413,-3.9653234,0.0934884,-1.1690315 C01 [X(C19H22N2O1)] 0.6190688 2.4187255 -0.3932777 @ 0.000005928 0.000007709 0.000005913 0.000020621 -0.000003744 0.000005143 -0.000022438 0.000001655 0.000055985 -0.000009789 -0.000018299 -0.000001663 0.000003715 -0.000005808 -0.000021359 -0.000010681 -0.000014861 0.000006496 -0.000002731 -0.000009229 0.000002471 0.000004965 0.000000003 0.000001756 -0.000009087 0.000018597 -0.000001659 -0.000001235 0.000001013 -0.000002124 0.000002621 0.000006843 -0.000003587 -0.000002242 0.000007922 -0.000001090 0.000019376 -0.000001114 -0.000002042 0.000000344 0.000002738 -0.000002387 -0.000001964 -0.000000733 0.000005276 -0.000006828 -0.000012643 -0.000009187 0.000010462 0.000011789 -0.000000994 0.000003758 0.000005858 0.000002187 -0.000000166 0.000004056 0.000002491 -0.000007859 -0.000004662 -0.000008712 0.000009010 0.000013962 -0.000030898 0.000010470 -0.000004885 -0.000013477 -0.000005378 0.000003663 -0.000000570 0.000004280 -0.000003942 0.000002799 0.000001971 0.000002536 0.000001898 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AuxInfo=1/0/N:21,22,19,20,14,15,17,12,13,10,11,8,9,18,7,6,5,4,16,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s4;s5;s5;s6s8;s6s9;s7s10;s7s11;s1s6;s7;s16s17;s2;s2;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000101993 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,19,20,14,15,17,12,13,10,11,8,9,18,7,6,5,4,16,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s4;s5;s5;s6s8;s6s9;s7s10;s7s11;s1s6;s7;s16s17;s2;s2;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11419.inp" -scrdir="/scratch/" chk=000101993-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 000101993 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 16 14 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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 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| 0.000143 0.000039 0.037769 0.013323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.715839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.8090341703 264 616 264 79 79 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 44 44 44 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 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,14,15,17,12,13,10,11,8,9,18,7,6,5,4,16,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s4;s5;s5;s6s8;s6s9;s7s10;s7s11;s1s6;s7;s16s17;s2;s2;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.469985 0.000000 8.578424 12.963334 0.000000 5.106880 1.395881 11.708734 0.000000 7.184507 11.692786 1.396058 10.410883 0.000000 2.408242 4.284846 9.241650 2.888966 7.881664 0.000000 4.298679 9.168496 4.291856 7.821808 2.895804 5.118966 0.000000 4.877728 2.465572 10.510141 1.432935 9.256531 2.469763 6.827884 0.000000 4.209571 2.467495 11.701318 1.435307 10.347648 2.470229 7.585152 2.451409 0.000000 6.639328 10.516797 2.467304 9.284566 1.436035 6.934048 2.472806 8.057587 9.362943 0.000000 6.472910 11.642089 2.467202 10.299295 1.432957 7.581265 2.478047 9.281068 10.039299 2.451534 0.000000 3.727279 3.746859 9.242398 2.468323 7.953469 1.422969 5.444419 1.404375 2.816614 6.816370 7.908986 0.000000 2.809991 3.742853 10.569256 2.464342 9.193206 1.423976 6.363990 2.812025 1.399730 8.309293 8.782565 2.429074 0.000000 5.294043 9.231007 3.745766 7.964292 2.468937 5.543218 1.427774 6.789242 7.983594 1.400278 2.818239 5.499714 6.911581 0.000000 5.080952 10.481257 3.744351 9.113862 2.463846 6.323439 1.426499 8.189121 8.756728 2.810078 1.402605 6.792724 7.465166 2.429283 0.000000 1.284099 5.779617 8.135533 4.383951 6.746869 1.496703 3.881292 3.868484 3.812124 5.978370 6.278957 2.586922 2.505547 4.583271 4.960937 0.000000 2.844130 8.031313 5.750412 6.651661 4.354408 3.833718 1.459419 5.815256 6.265676 3.828131 3.795375 4.411039 4.988386 2.548253 2.492038 2.483735 0.000000 2.408255 6.681788 6.713289 5.312606 5.337096 2.571656 2.548100 4.440967 5.040167 4.503258 5.017136 3.036659 3.856505 3.105178 3.801338 1.482651 1.374525 0.000000 7.518060 1.468529 13.185479 2.482395 11.990593 5.179851 9.678096 2.877206 3.810123 10.718260 12.111129 4.281538 4.946430 9.526224 11.054277 6.655891 8.692431 7.318163 0.000000 7.088676 1.469242 14.188836 2.483515 12.883498 5.181189 10.247422 3.808969 2.879375 11.767898 12.724192 4.951534 4.279089 10.443443 11.498021 6.623479 9.012546 7.711366 2.540629 0.000000 9.461311 13.224094 1.468939 12.048273 2.484089 9.799783 5.186129 10.759153 12.209996 2.879222 3.810217 9.591122 11.183784 4.279439 4.947536 8.853612 6.620988 7.381390 13.284365 14.527739 0.000000 9.340525 14.167173 1.468997 12.874253 2.482057 10.284131 5.188307 11.736127 12.754342 3.810175 2.878651 10.423848 11.552053 4.950771 4.281248 9.066233 6.600960 7.716783 14.471373 15.340041 2.540989 0.000000 5.840190 2.720888 10.661557 2.197831 9.481643 3.447260 7.274362 1.093599 3.452821 8.194348 9.665486 2.155905 3.905370 7.024269 8.678979 4.740661 6.425228 5.066135 2.528235 4.184234 10.761492 11.959635 0.000000 4.825036 2.722888 12.685011 2.199981 11.317973 3.448473 8.509438 3.452518 1.093740 10.380143 10.935574 3.910104 2.153772 8.991296 9.618179 4.659310 7.141981 5.984511 4.185479 2.530592 13.240257 13.695333 4.374959 0.000000 7.430665 10.706625 2.719467 9.551511 2.198953 7.428137 3.450651 8.243454 9.785803 1.093694 3.451681 7.107563 8.838372 2.152783 3.903558 6.639963 4.699152 5.159777 10.759038 12.025364 2.527023 4.182543 8.235082 10.837871 0.000000 7.159355 12.610550 2.724753 11.251727 2.198627 8.477710 3.454818 10.282671 10.912533 3.453530 1.093457 8.897325 9.615939 3.911423 2.155931 7.113671 4.647888 5.942226 13.130228 13.648694 4.187707 2.532369 10.706541 11.767709 4.374642 0.000000 4.115211 4.608879 8.368824 3.443161 7.130067 2.192428 4.833853 2.145212 3.911154 5.913252 7.236777 1.094920 3.434395 4.661171 6.239297 2.846573 4.038325 2.719536 4.882723 5.910655 8.623068 9.611906 2.440631 5.004778 6.115084 8.270298 0.000000 2.419889 4.637713 10.766552 3.461953 9.373091 2.157569 6.485260 3.907300 2.174075 8.631418 8.799945 3.412556 1.095508 7.235065 7.429591 2.653494 5.041764 4.130444 5.931569 4.926482 11.507102 11.638147 5.000456 2.489429 9.269108 9.543055 4.331561 0.000000 5.209302 8.375780 4.615956 7.165635 3.450365 4.979861 2.187401 5.913169 7.339801 2.150694 3.914092 4.702724 6.393781 1.095993 3.430803 4.278667 2.795013 2.829983 8.571329 9.648236 4.891282 5.916541 6.050485 8.388277 2.450447 5.007360 3.767958 6.866572 0.000000 4.797387 10.674637 4.624113 9.284746 3.451311 6.416398 2.177307 8.500389 8.761192 3.907338 2.159841 7.096740 7.408400 3.426159 1.097267 4.959574 2.687587 4.061529 11.377131 11.582109 5.921479 4.906180 9.103847 9.535925 5.000822 2.464456 6.694554 7.212104 4.343651 0.000000 2.436884 8.388282 6.295496 6.992525 4.924254 4.104065 2.187772 6.348291 6.385997 4.660501 4.069383 4.970330 5.021835 3.502660 2.667796 2.615486 1.100775 2.095265 9.199403 9.228044 7.322695 6.947421 7.082708 7.143932 5.616885 4.722536 4.802289 4.833870 3.877058 2.392533 0.000000 3.372336 6.419124 6.598635 5.122526 5.288555 2.765189 2.837444 4.019766 5.153553 4.214600 5.265367 2.672458 4.179113 2.854400 4.240302 2.227343 2.148423 1.094925 6.848353 7.595947 7.056917 7.753592 4.439286 6.186874 4.663022 6.283289 1.999071 4.695642 2.215084 4.731685 3.084936 0.000000 7.590311 2.143631 12.823851 2.823096 11.663742 5.228433 9.455399 2.873320 4.181483 10.364830 11.851275 4.205687 5.175777 9.218469 10.846428 6.651650 8.548479 7.184593 1.109055 3.281849 12.866597 14.133681 2.330210 4.679112 10.353606 12.885449 4.667588 6.196083 8.237076 11.225656 9.121174 6.634340 0.000000 8.488416 2.108825 14.277793 3.387367 13.088981 6.196458 10.775603 3.962268 4.576244 11.810566 13.211402 5.365514 5.824691 10.625624 12.147914 7.685321 9.773324 8.400094 1.101276 2.574947 14.355612 15.569232 3.616411 4.735403 11.832640 14.228601 5.983979 6.744825 9.665484 12.454845 10.252555 7.947825 1.787362 0.000000 7.577797 2.142819 12.806934 2.816300 11.647068 5.217047 9.439477 2.863408 4.174499 10.349889 11.833543 4.194261 5.166307 9.203965 10.829009 6.639031 8.533125 7.171112 1.108973 3.285910 12.851080 14.115834 2.321618 4.674334 10.340024 12.866908 4.655859 6.186806 8.224563 11.207650 9.105020 6.622318 1.793424 1.786896 0.000000 8.172455 2.108944 15.063232 3.387858 13.782476 6.197277 11.208526 4.574459 3.964369 12.621118 13.686335 5.829066 5.362802 11.325711 12.488709 7.661691 10.013599 8.690157 2.574465 1.101309 15.332936 16.252057 4.733316 3.618938 12.814827 14.632226 6.716855 6.027763 10.482540 12.612334 10.274068 8.498661 3.343426 2.131890 3.352634 0.000000 6.944586 2.143621 14.314133 2.819994 12.989413 5.223458 10.297642 4.175604 2.869670 11.924527 12.759079 5.174933 4.197534 10.580148 11.501365 6.596280 9.018314 7.762235 3.284647 1.108695 14.714830 15.422646 4.674070 2.328210 12.236645 13.651883 6.175181 4.709043 9.836450 11.524004 9.156287 7.738869 3.758969 3.352063 4.167437 1.786935 0.000000 6.945930 2.143929 14.313828 2.822252 12.989392 5.226124 10.298170 4.178661 2.871530 11.925928 12.758062 5.178112 4.199626 10.581989 11.500459 6.598410 9.018990 7.764532 3.282690 1.108725 14.715468 15.421562 4.677326 2.328605 12.238918 13.650060 6.178573 4.710566 9.839818 11.522197 9.155680 7.742602 4.164568 3.344401 3.761711 1.787026 1.792974 0.000000 9.413606 12.876982 2.144136 11.737165 2.824693 9.595623 5.233025 10.423914 11.964885 2.875423 4.180381 9.304029 10.991462 4.202942 5.175070 8.732220 6.613299 7.260092 12.881664 14.202810 1.108928 3.281738 10.374332 13.008443 2.330981 4.679622 8.311670 11.369901 4.676333 6.187033 7.384515 6.850662 12.383990 13.941710 12.498980 14.979131 14.357469 14.470552 0.000000 10.495688 14.319593 2.108510 13.148365 3.388052 10.893673 6.202669 11.855233 13.308550 3.964063 4.575654 10.691995 12.273187 5.363308 5.825679 9.925286 7.651615 8.458557 14.361809 15.627251 1.101186 2.574654 11.842215 14.336265 3.615288 4.737072 9.721080 12.578077 5.992457 6.731274 8.301162 8.155107 13.933834 15.428681 13.917227 16.428216 15.814496 15.814120 1.786632 0.000000 9.405688 12.860601 2.143605 11.722004 2.820299 9.583754 5.225624 10.408514 11.951441 2.867156 4.177208 9.290125 10.979627 4.194298 5.169964 8.722565 6.605253 7.250663 12.863334 14.187156 1.108854 3.286445 10.357845 12.995168 2.321270 4.678838 8.297524 11.359534 4.666874 6.182637 7.377275 6.840390 12.494975 13.921917 12.351237 14.962846 14.454099 14.343954 1.793762 1.786550 0.000000 10.404767 15.057713 2.109062 13.789864 3.387202 11.262356 6.204503 12.609312 13.730534 4.576304 3.963683 11.327418 12.556411 5.828238 5.364898 10.085327 7.637365 8.706386 15.294289 16.265843 2.575376 1.101222 12.770599 14.690869 4.732246 3.620498 10.470701 12.679099 6.723961 6.007395 8.026208 8.669990 14.928454 16.386801 14.910552 17.153860 16.370649 16.369453 3.345334 2.132266 3.351655 0.000000 9.229038 14.278794 2.143376 12.964646 2.819105 10.313391 5.232026 11.876425 12.772407 4.177255 2.870818 10.541157 11.536322 5.175632 4.201849 9.044548 6.579266 7.754223 14.646646 15.409485 3.282808 1.108854 12.156300 13.682741 4.672632 2.331843 9.780680 11.560854 6.181033 4.689137 6.823018 7.881655 14.276912 15.745882 14.371089 16.344729 15.412328 15.514982 3.755895 3.348354 4.166789 1.787072 0.000000 9.227105 14.273130 2.143377 12.959730 2.818547 10.310236 5.230558 11.871909 12.768000 4.178058 2.867925 10.537511 11.532732 5.175725 4.199097 9.042334 6.577361 7.752661 14.640061 15.403965 3.285062 1.108852 12.151587 13.678130 4.674671 2.327116 9.777450 11.557692 6.181829 4.685475 6.820282 7.880742 14.382831 15.737998 14.252443 16.338967 15.511002 15.405693 4.165648 3.347747 3.764921 1.787085 1.793300 0.000000 C19H22N2O 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 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,19,20,14,15,17,12,13,10,11,8,9,18,7,6,5,4,16,3,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:44O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s4;s5;s5;s6s8;s6s9;s7s10;s7s11;s1s6;s7;s16s17;s2;s2;s3;s3;s8;s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8520316 0.0739738 0.0681837 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= 15576 NPrTT= 79134 LenC2= 11501 LenP2D= 35882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.91D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 244 244 244 244 244 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.315005072897 -919.902579715980 0.412425356916 -920.170830403947 -0.268250687966 -920.473340944315 -0.302510540368 -920.630503037531 -0.157162093216 -920.683511480775 -0.053008443244 -920.687649368685 -0.004137887910 -920.690856347350 -0.003206978665 -920.691282612207 -0.000426264857 -920.691324124554 -0.000041512347 -920.691328673618 -0.000004549064 -920.691526274773 -0.000197601155 -920.691529377247 -0.000003102474 -920.691525721030 0.000003656217 -920.691530884612 -0.000005163582 -920.691531097858 -0.000000213246 -920.691531106169 -0.000000008311 -920.691531106805 -0.000000000636 -920.691531106852 -0.000000000046 -920.691531106879 -0.000000000028 -920.691531107 20 9.159225676158e+02 -5.234866787957e+03 1.851443655064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 2.54D+03 4.60D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 4.95D+02 3.68D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.90D+00 1.44D-01. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 7.06D-04 3.31D-03. 86 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.55D-08 2.46D-05. 12 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.18D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 2.17D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 628 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 614.178 1.598 235.795 0.083 -0.216 107.594 1087.386 12.538 527.547 0.404 -0.549 166.341 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4272.400S 2017-07-27T10:50:06.000+02:00 -18.70562 -14.03159 -14.02722 -9.94920 -9.94911 -9.94427 -9.93717 -9.93653 -9.93346 -9.93253 -9.90189 -9.90079 -9.90031 -9.90030 -9.89878 -9.89791 -9.89519 -9.89351 -9.89164 -9.88906 -9.88856 -9.88114 -0.89723 -0.87456 -0.87023 -0.76892 -0.75903 -0.70899 -0.68264 -0.68202 -0.67665 -0.66308 -0.66023 -0.65422 -0.61642 -0.60037 -0.55546 -0.54503 -0.53616 -0.52344 -0.50230 -0.48073 -0.47417 -0.45987 -0.44317 -0.43498 -0.42790 -0.42154 -0.41749 -0.40277 -0.39767 -0.39373 -0.38053 -0.37508 -0.37366 -0.37181 -0.36840 -0.36792 -0.36187 -0.35455 -0.34624 -0.34171 -0.33742 -0.33581 -0.32841 -0.32767 -0.30625 -0.30512 -0.30400 -0.28720 -0.27669 -0.27134 -0.24067 -0.22280 -0.21693 -0.21104 -0.16717 -0.16557 -0.15921 -0.08010 -0.03378 -0.02833 -0.02255 0.01953 0.06344 0.06370 0.06735 0.07517 0.07981 0.08679 0.09041 0.09312 0.09869 0.11506 0.12072 0.12808 0.13314 0.13461 0.13543 0.13597 0.13753 0.13951 0.14206 0.15434 0.16140 0.16670 0.17238 0.17803 0.18186 0.18289 0.18999 0.19779 0.20822 0.20972 0.21371 0.21443 0.22381 0.22803 0.23176 0.23554 0.24069 0.25619 0.26957 0.27480 0.27525 0.29081 0.29270 0.29479 0.30241 0.31737 0.31757 0.31779 0.31950 0.32113 0.32342 0.33017 0.33338 0.33896 0.34223 0.34730 0.34937 0.35041 0.35401 0.35492 0.35803 0.37395 0.37989 0.38064 0.38298 0.38518 0.39961 0.40220 0.40596 0.41358 0.41498 0.41939 0.42237 0.42713 0.43677 0.43828 0.44100 0.44225 0.44617 0.44972 0.46473 0.47553 0.49294 0.49858 0.49878 0.51454 0.51620 0.52931 0.53340 0.54337 0.56689 0.57773 0.58002 0.60483 0.61034 0.62728 0.63813 0.65529 0.66028 0.66724 0.67510 0.68074 0.70214 0.72708 0.73379 0.75559 0.76057 0.77610 0.77840 0.81088 0.82380 0.83717 0.85986 0.87184 0.90406 0.90718 0.92126 0.93057 0.94420 0.95856 0.97359 0.98818 0.99864 1.01811 1.01988 1.03535 1.04807 1.04816 1.05214 1.05619 1.06085 1.07705 1.09275 1.09415 1.09661 1.10666 1.11483 1.12489 1.12965 1.13576 1.14230 1.16214 1.18468 1.20542 1.24009 1.27311 1.30365 1.30996 1.31831 1.36288 1.38896 1.41763 1.46810 1.47790 1.52042 1.55257 1.57468 1.71142 22.27817 22.41302 22.51847 22.52065 22.52395 22.55186 22.56288 22.56681 22.58053 22.58796 22.60563 22.62520 22.66904 22.73172 22.75848 22.76057 22.78530 22.80754 22.82052 31.54425 31.54895 41.59329 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 41 42 43 44 O N 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 H H H -0.279185 -0.150736 -0.148949 0.403169 0.399889 0.314971 0.518486 -0.376450 -0.361162 -0.360189 -0.372755 -0.358806 -0.388838 -0.404512 -0.422480 0.082534 -0.301865 -0.326605 -0.646895 -0.645772 -0.647162 -0.645652 0.233198 0.236108 0.235045 0.237220 0.211538 0.275583 0.221766 0.233271 0.270599 0.200035 0.235743 0.217348 0.235974 0.215830 0.238060 0.237882 0.236524 0.218169 0.236616 0.217384 0.237544 0.237528 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 22 O N N C C C C C C C C C C C C C C C C C C C -0.279185 -0.150736 -0.148949 0.403169 0.399889 0.314971 0.518486 -0.143252 -0.125054 -0.125144 -0.135535 -0.147268 -0.113255 -0.182745 -0.189209 0.082534 -0.031267 -0.126571 0.042170 0.045999 0.044147 0.046804 0.00000 6.22537542e-01 2.44946217e+00 5.96310167e-03 6.14177693e+02 1.59828648e+00 2.35795291e+02 8.34470542e-02 -2.16279515e-01 1.07594462e+02 -0.0010 -0.0005 0.0013 2.0257 2.7497 3.3719 17.1492 23.9593 33.7549 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 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|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 16.4857 23.8184 33.7195 51.3516 70.7659 74.7285 78.5963 107.1123 110.2364 122.1978 126.3020 158.2867 167.4585 194.1408 198.0276 206.1823 207.8364 255.2419 259.0835 290.2910 323.3997 343.9549 381.9685 399.4038 419.7760 424.5317 452.7087 461.1119 482.6897 507.7835 518.1248 522.3239 536.6411 587.3604 631.9354 635.5456 672.4611 692.3153 737.7972 741.0176 762.2090 798.2454 804.2474 806.8911 822.1007 836.7236 875.1306 879.7528 942.1365 942.9750 943.3475 948.3276 958.8378 991.3601 994.5267 996.4369 1011.9334 1035.2453 1056.2062 1056.5619 1107.4882 1107.6468 1111.1815 1111.2467 1127.5039 1133.0709 1165.4377 1166.5298 1190.7183 1204.6836 1228.9213 1242.0621 1259.6379 1260.7493 1294.8293 1314.8427 1331.8706 1340.8328 1365.1131 1370.8936 1377.3724 1382.7245 1428.4666 1430.2402 1444.9798 1448.8031 1458.8220 1459.8943 1463.8645 1464.9410 1475.8745 1476.3962 1489.5374 1492.3338 1498.7855 1504.4636 1505.9665 1527.7490 1531.4528 1550.3942 1559.1337 1614.6142 1630.8784 1637.6348 2942.3967 2942.6798 2950.0991 2950.8722 3008.3262 3009.4857 3012.7817 3013.5897 3090.0556 3096.6896 3097.6908 3107.2060 3107.3674 3123.2199 3130.0966 3133.6875 3142.7039 3146.0044 3162.9551 3163.3549 3167.7580 3168.1202 3.1746 3.5787 4.7828 4.7274 3.4320 2.3206 2.8419 1.9388 1.7495 4.6362 2.2995 1.9168 5.3641 1.1459 1.1394 4.1163 2.1486 2.3199 3.5458 5.5929 3.8088 4.1804 3.8044 3.5997 2.9232 2.9554 3.6094 3.9780 3.4704 2.6207 3.8677 2.2676 4.2476 4.5952 7.1724 7.0463 3.1581 4.9277 3.2098 5.4213 3.7264 6.6912 1.3262 1.2773 1.7582 1.7680 1.9799 4.5105 3.1091 1.3933 3.0936 1.3869 1.3493 3.5519 2.9217 1.3448 1.2353 2.9946 1.5086 1.4982 1.2382 1.2387 1.3237 1.3229 1.4688 1.4802 1.7237 1.6816 1.2789 1.1452 1.3015 2.3065 2.8677 2.9261 1.5452 1.8844 1.3844 1.9120 2.9144 3.4434 4.6486 4.2039 1.3757 1.2759 2.4707 2.5647 1.2529 1.2262 1.0401 1.0398 1.0458 1.0456 1.4785 1.1053 2.6014 1.1557 1.1732 2.5133 2.6501 6.1135 6.7851 5.4193 6.2430 6.0035 1.0369 1.0366 1.0391 1.0392 1.1001 1.0997 1.1026 1.1021 1.0887 1.0965 1.0962 1.0944 1.0943 1.0894 1.0887 1.0882 1.0873 1.0866 1.0945 1.0935 1.0942 1.0948 0.0005 0.0012 0.0032 0.0073 0.0101 0.0076 0.0103 0.0131 0.0125 0.0408 0.0216 0.0283 0.0886 0.0254 0.0263 0.1031 0.0547 0.0890 0.1402 0.2777 0.2347 0.2914 0.3270 0.3383 0.3035 0.3138 0.4358 0.4983 0.4764 0.3981 0.6117 0.3645 0.7207 0.9340 1.6876 1.6769 0.8414 1.3916 1.0295 1.7539 1.2755 2.5120 0.5054 0.4900 0.7001 0.7293 0.8934 2.0568 1.6260 0.7299 1.6220 0.7349 0.7309 2.0567 1.7026 0.7867 0.7453 1.8909 0.9916 0.9854 0.8948 0.8954 0.9630 0.9625 1.1002 1.1197 1.3794 1.3483 1.0683 0.9792 1.1581 2.0965 2.6809 2.7403 1.5264 1.9194 1.4469 2.0253 3.2000 3.8128 5.1960 4.7356 1.6540 1.5378 3.0394 3.1718 1.5710 1.5397 1.3132 1.3147 1.3422 1.3428 1.9328 1.4503 3.4430 1.5412 1.5676 3.4563 3.6620 8.6581 9.7179 8.3240 9.7834 9.4862 5.2891 5.2889 5.3281 5.3314 5.8660 5.8682 5.8965 5.8972 6.1250 6.1954 6.1976 6.2253 6.2253 6.2610 6.2844 6.2961 6.3271 6.3362 6.4515 6.4470 6.4694 6.4741 0.2493 1.3106 1.4981 0.0229 0.0185 0.0225 0.2749 4.7906 6.8682 0.5146 0.2153 0.2248 0.2416 0.1589 0.0078 1.7238 4.4070 1.4507 0.9873 2.6047 1.0432 9.8361 3.5520 1.1769 0.0404 0.2396 2.1579 3.3708 12.0999 0.7145 12.2664 32.4436 26.5911 14.0750 3.1493 0.2880 6.3352 29.8497 0.4078 4.4120 1.7735 0.5320 10.9999 0.7779 137.7654 26.2269 4.2490 1.7483 39.6660 1.6634 35.2708 0.9358 0.2008 17.2472 0.0477 0.5017 39.2187 111.0690 16.8842 33.0115 0.0169 0.0207 1.0301 1.1900 14.1663 30.9014 47.4465 1.5001 657.8390 35.8176 45.9304 171.2691 29.5482 28.3780 58.6939 138.9091 70.1774 75.5837 445.5490 43.7188 7.8274 131.0092 13.2688 24.1205 9.1716 47.1345 47.2408 4.1534 0.0421 0.0029 21.6697 22.5176 65.8476 11.0797 188.4600 131.2713 6.3662 490.7297 110.7469 15.9470 89.0563 1527.2404 79.3173 42.6714 72.6889 118.8580 351.0131 20.1799 22.6239 10.0656 73.7317 65.1527 1.0739 4.3047 4.0163 64.1624 42.4290 8.1562 4.0862 13.5747 0.7834 19.0693 27.0545 30.5634 36.1425 7.8419 8 7 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 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 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