Gaussian 09 GINC-KIMIK2077 CBGUSER 000127528 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.2140999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,11,14,15,9,10,12,13,22,23,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,23.2/rA:39N2N2N2N2NNNNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;;s1s9s11;s2s10s11;;s14;s9s14;s10s15;s14;s15;s18;s19s20;s3s5s6;s4s7s8;s11;s11;s16;s17;s18;s19;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1003.inp" -scrdir="/scratch/" chk=000127528.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127528 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 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 14 14 14 15 15 16 17 18 18 19 19 20 20 21 3 12 4 13 22 23 22 32 33 22 34 35 23 36 37 23 38 39 10 12 16 13 17 12 13 24 25 15 16 18 17 19 26 27 20 28 21 29 21 30 31 1.3917 1.2876 1.3919 1.2873 1.3072 1.3071 1.3766 1.0142 1.0141 1.3738 1.0142 1.0142 1.3765 1.0143 1.0141 1.374 1.0142 1.0142 1.3916 1.4573 1.382 1.4613 1.3822 1.5073 1.5088 1.0942 1.0942 1.4285 1.4057 1.4031 1.4069 1.4032 1.086 1.0861 1.3953 1.0881 1.3954 1.0882 1.3916 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 22 22 32 22 22 34 23 23 36 23 23 38 10 10 12 9 9 13 12 12 12 13 13 24 1 1 9 2 2 10 15 15 16 14 14 17 9 9 14 10 10 15 14 14 20 15 15 21 18 18 21 19 19 20 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 12 13 22 23 32 33 33 34 35 35 36 37 37 38 39 39 12 16 16 13 17 17 13 24 25 24 25 25 9 11 11 10 11 11 16 18 18 17 19 19 14 26 26 15 27 27 20 28 28 21 29 29 21 30 30 20 31 31 5 6 6 7 8 8 110.4224 110.4303 112.4186 112.426 121.0891 121.4847 117.4261 121.4661 121.2211 117.3128 121.0874 121.4884 117.4241 121.4539 121.2221 117.324 109.5397 121.8481 128.6122 109.2946 121.3826 129.3228 103.0875 110.4695 110.463 110.3986 110.399 111.7034 127.565 123.3551 109.0799 127.444 123.5577 108.9983 120.1086 119.1172 120.7742 120.1631 119.0785 120.7585 118.1723 120.6242 121.2035 118.3253 120.5121 121.1626 120.748 120.5676 118.6843 120.7598 120.5666 118.6736 120.1416 119.8961 119.9623 120.1549 119.8891 119.956 126.5761 121.0408 112.3831 126.5767 121.0392 112.3841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 13 4 4 1 1 2 2 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 12 12 16 16 10 10 16 16 10 10 12 12 9 9 17 17 9 9 13 13 13 13 24 24 25 25 12 12 24 24 25 25 16 16 18 18 15 15 18 18 15 15 16 16 14 14 19 19 14 14 17 17 14 14 28 28 15 15 29 29 18 18 30 30 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 3 12 12 4 13 13 22 22 23 23 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 9 11 23 10 11 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 13 17 13 17 1 11 1 11 14 26 14 26 2 11 2 11 15 27 15 27 1 9 1 9 1 9 2 10 2 10 2 10 17 19 17 19 9 26 9 26 20 28 20 28 10 27 10 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 -179.9988 -179.9958 0.0353 179.9985 179.9953 -0.0579 179.9962 0.0033 -179.9954 0.0145 -0.0203 179.9731 -179.9353 0.0581 179.9723 -0.0215 0.0177 -179.9761 -0.0292 179.9617 -179.9274 0.0635 -179.9495 0.0591 -0.0345 179.974 -0.0041 -179.9646 179.9653 0.0048 -179.9862 -0.0138 0.047 -179.9805 -0.0043 -179.9936 179.9588 -0.0306 179.9734 0.0204 -0.0702 179.9768 -0.0004 179.9875 -179.9522 0.0357 179.9986 0.0247 -62.0488 117.9773 62.0485 -117.9254 -179.9823 -0.0271 62.0153 -118.0294 -61.9873 117.9679 0.0047 -179.9907 -179.9998 0.0049 -0.0004 179.9889 -179.9959 -0.0066 -0.0052 179.9981 179.9903 -0.0064 -0.0042 -179.992 179.9911 0.0032 0.005 179.9992 -179.9903 0.0039 -0.0044 179.9983 179.9924 -0.0049 -0.0147 179.999 179.991 0.0047 0.0144 -179.9993 -179.9884 -0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11960 LenP2D= 37503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.57D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00783 0.01153 0.01379 0.01402 0.01405 0.01787 0.01831 0.01900 0.01938 0.01959 0.02001 0.02001 0.02002 0.02002 0.02008 0.02036 0.02036 0.02038 0.02038 0.02093 0.02098 0.02099 0.02163 0.02165 0.02167 0.02176 0.02180 0.02193 0.02203 0.02204 0.02920 0.02920 0.03179 0.03182 0.04887 0.06670 0.08766 0.09744 0.12272 0.15855 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16040 0.16144 0.22000 0.22176 0.22659 0.23147 0.23505 0.23933 0.24444 0.24556 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.26433 0.30341 0.30944 0.34211 0.34331 0.34943 0.35031 0.35092 0.35249 0.35260 0.35272 0.35360 0.35486 0.36639 0.36818 0.37883 0.41446 0.41858 0.42088 0.44127 0.44686 0.45039 0.45263 0.45274 0.45275 0.45282 0.45293 0.45323 0.45635 0.45724 0.45845 0.46664 0.47007 0.47425 0.48576 0.49078 0.49734 0.50197 0.50235 0.53547 0.65242 0.70802 0.71605 0.76035 RFO step: Lambda=-9.77690586D-07. 1 2 0.00062025 0.00000011 0.00000005 0.00000001 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 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 2.68047 2.49422 2.68051 2.49424 2.54759 2.54757 2.61252 1.92164 1.91686 2.60098 1.91652 1.93540 2.61252 1.92165 1.91687 2.60097 1.91652 1.93539 2.73736 2.77934 2.64010 2.77932 2.64009 2.88107 2.88102 2.09027 2.09027 2.75620 2.70672 2.71254 2.70670 2.71253 2.07012 2.07012 2.63971 2.07284 2.63967 2.07284 2.70716 2.07064 2.07063 1.99267 1.99267 1.92449 1.92449 2.03545 2.14715 2.10058 2.17174 1.97938 2.13207 2.03539 2.14724 2.10055 2.17177 1.97942 2.13200 1.90090 2.10559 2.27670 1.90099 2.10576 2.27644 1.81446 1.95678 1.95679 1.95679 1.95680 1.82635 2.15133 2.22763 1.90423 2.15139 2.22760 1.90420 2.08719 2.07149 2.12451 2.08710 2.07160 2.12448 2.09039 2.09974 2.09306 2.09035 2.09970 2.09313 2.11422 2.06980 2.09916 2.11422 2.06975 2.09922 2.09747 2.09867 2.08704 2.09738 2.09875 2.08706 2.04469 2.15583 2.08266 2.04461 2.15585 2.08272 -3.14154 3.14157 -0.00001 -3.14156 -3.14158 0.00000 -3.14146 0.00009 -3.14124 0.00036 -0.00011 3.14153 -3.14083 0.00081 -3.14140 0.00014 -0.00001 3.14153 -0.00004 3.14154 -3.13991 0.00168 -3.14031 0.00128 -0.00022 3.14138 0.00000 3.14158 -3.14159 0.00000 -3.14159 0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00001 0.00001 -3.14157 0.00001 -3.14159 3.14159 -0.00001 -3.14159 0.00001 -1.02421 2.11739 1.02420 -2.11738 3.14159 -0.00001 1.02421 -2.11739 -1.02421 2.11737 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00024 -0.00014 -0.00025 -0.00015 0.00003 0.00004 -0.00006 -0.00007 0.00010 0.00000 0.00003 -0.00008 -0.00006 -0.00007 0.00010 0.00000 0.00003 -0.00007 -0.00010 0.00006 0.00014 0.00006 0.00013 0.00015 0.00016 0.00001 0.00001 0.00006 0.00015 0.00001 0.00014 0.00001 0.00002 0.00003 0.00013 0.00002 0.00013 0.00002 -0.00001 0.00004 0.00004 -0.00005 -0.00005 -0.00014 -0.00013 0.00008 0.00001 -0.00008 0.00003 0.00000 -0.00003 0.00008 0.00001 -0.00008 0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00004 -0.00009 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00010 -0.00012 0.00002 0.00008 -0.00010 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00013 0.00008 0.00004 -0.00012 0.00008 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.67998 2.49400 2.68000 2.49400 2.54769 2.54769 2.61237 1.92148 1.91708 2.60097 1.91660 1.93523 2.61237 1.92149 1.91709 2.60096 1.91660 1.93523 2.73701 2.77947 2.64037 2.77947 2.64035 2.88154 2.88152 2.09028 2.09028 2.75631 2.70703 2.71252 2.70701 2.71250 2.07018 2.07018 2.63999 2.07290 2.63996 2.07289 2.70708 2.07075 2.07074 1.99255 1.99256 1.92429 1.92433 2.03601 2.14717 2.10001 2.17191 1.97941 2.13187 2.03594 2.14725 2.09999 2.17194 1.97943 2.13181 1.90099 2.10566 2.27653 1.90104 2.10580 2.27634 1.81411 1.95684 1.95684 1.95682 1.95682 1.82654 2.15179 2.22706 1.90433 2.15178 2.22711 1.90430 2.08714 2.07157 2.12448 2.08706 2.07169 2.12443 2.09036 2.09972 2.09310 2.09035 2.09968 2.09316 2.11407 2.07019 2.09893 2.11407 2.07014 2.09897 2.09753 2.09847 2.08719 2.09744 2.09853 2.08721 2.04494 2.15539 2.08286 2.04484 2.15544 2.08291 3.14155 3.14159 -0.00001 -3.14147 3.14158 0.00000 -3.14145 0.00010 -3.14120 0.00039 -0.00009 3.14155 -3.14085 0.00078 -3.14132 0.00023 -0.00002 3.14153 -0.00004 3.14155 -3.13983 0.00177 -3.14026 0.00133 -0.00020 3.14139 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00001 -3.14158 0.00000 0.00002 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 -1.02436 2.11723 1.02436 -2.11724 3.14158 0.00000 1.02434 -2.11724 -1.02436 2.11724 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000055 0.002189 0.000620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.434431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 14 14 14 15 15 16 17 18 18 19 19 20 20 21 3 12 4 13 22 23 22 32 33 22 34 35 23 36 37 23 38 39 10 12 16 13 17 12 13 24 25 15 16 18 17 19 26 27 20 28 21 29 21 30 31 1.4184 1.3199 1.4185 1.3199 1.3481 1.3481 1.3825 1.0169 1.0144 1.3764 1.0142 1.0242 1.3825 1.0169 1.0144 1.3764 1.0142 1.0242 1.4485 1.4708 1.3971 1.4708 1.3971 1.5246 1.5246 1.1061 1.1061 1.4585 1.4323 1.4354 1.4323 1.4354 1.0955 1.0955 1.3969 1.0969 1.3969 1.0969 1.4326 1.0957 1.0957 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 2 22 22 32 22 22 34 23 23 36 23 23 38 10 10 12 9 9 13 12 12 12 13 13 24 1 1 9 2 2 10 15 15 16 14 14 17 9 9 14 10 10 15 14 14 20 15 15 21 18 18 21 19 19 20 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 22 22 22 23 23 23 12 13 22 23 32 33 33 34 35 35 36 37 37 38 39 39 12 16 16 13 17 17 13 24 25 24 25 25 9 11 11 10 11 11 16 18 18 17 19 19 14 26 26 15 27 27 20 28 28 21 29 29 21 30 30 20 31 31 5 6 6 7 8 8 114.1714 114.1713 110.265 110.2653 116.6229 123.0225 120.3546 124.4313 113.4101 122.1586 116.6194 123.0277 120.3527 124.433 113.4122 122.1547 108.9135 120.6412 130.4452 108.9186 120.651 130.4305 103.9608 112.1154 112.1157 112.1159 112.1164 104.6419 123.262 127.6337 109.1043 123.2654 127.6318 109.1028 119.587 118.6875 121.7256 119.5822 118.694 121.7238 119.7704 120.3064 119.9233 119.7683 120.304 119.9277 121.1357 118.5911 120.2732 121.136 118.5879 120.2762 120.1761 120.2452 119.5787 120.1708 120.2494 119.5798 117.152 123.5202 119.3277 117.1475 123.5213 119.3312 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 12 3 3 13 4 4 1 1 2 2 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 12 12 16 16 10 10 16 16 10 10 12 12 9 9 17 17 9 9 13 13 13 13 24 24 25 25 12 12 24 24 25 25 16 16 18 18 15 15 18 18 15 15 16 16 14 14 19 19 14 14 17 17 14 14 28 28 15 15 29 29 18 18 30 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 3 12 12 4 13 13 22 22 23 23 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 22 9 11 23 10 11 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 13 17 13 17 1 11 1 11 14 26 14 26 2 11 2 11 15 27 15 27 1 9 1 9 1 9 2 10 2 10 2 10 17 19 17 19 9 26 9 26 20 28 20 28 10 27 10 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 180.0032 179.9988 -0.0008 -179.9983 180.0005 0.0 -179.9923 0.0049 -179.9797 0.0206 -0.0062 179.9965 -179.9563 0.0463 -179.9892 0.008 -0.0005 179.9967 -0.0025 179.9973 -179.9033 0.0964 -179.9268 0.0735 -0.0125 179.9878 -0.0002 179.9992 -179.9996 -0.0002 180.0001 -0.0003 -0.0006 179.9991 -0.0001 -180.0 -179.9994 0.0007 -179.9999 0.0006 0.0009 -179.9987 0.0004 -179.9996 179.9996 -0.0004 -179.9998 0.0006 -58.6828 121.3176 58.6824 -121.3172 179.9997 -0.0007 58.683 -121.3174 -58.6829 121.3166 -0.0001 179.9997 180.0001 -0.0001 0.0002 180.0002 180.0 -0.0001 0.0 -179.9999 -179.9998 0.0003 -0.0002 179.9998 -180.0 0.0 0.0001 180.0001 179.9999 -0.0001 -0.0001 180.0001 179.9999 0.0 -0.0002 -180.0 -180.0001 0.0001 0.0001 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 292.2140999999998 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4.176626 3.461193 5.605863 6.689159 7.520088 5.256833 7.133676 7.540534 8.934350 8.920297 9.548224 0.000000 6.730742 2.270274 6.773810 1.348117 8.595325 9.104716 1.382488 1.376375 5.836388 4.726192 4.176579 5.605861 3.461212 7.519910 6.688938 7.133667 5.256621 8.934148 7.540149 9.547876 8.919922 8.095205 0.000000 2.928305 2.928268 2.861256 2.861201 4.831293 5.118899 4.831228 5.118733 3.214030 3.213980 1.106122 2.194918 2.194899 5.571772 5.571756 4.532226 4.532106 6.917064 6.916984 8.001159 8.001156 4.156334 4.156248 0.000000 2.928306 2.928275 2.861244 2.861208 4.831309 5.118821 4.831091 5.118906 3.214030 3.213980 1.106121 2.194921 2.194906 5.571761 5.571745 4.532219 4.532097 6.917052 6.916970 8.001144 8.001141 4.156296 4.156270 1.750873 0.000000 2.914525 5.797198 4.315890 6.796396 6.183586 4.338031 9.124250 8.335797 2.167135 3.468602 4.340830 2.909173 4.541642 2.194775 3.493238 1.095462 3.968271 2.747057 4.680924 4.138401 4.937701 4.801569 8.002853 4.983399 4.983393 0.000000 5.797117 2.914083 6.796234 4.315462 9.124149 8.335717 6.183143 4.337637 3.468666 2.167105 4.340544 4.541538 2.908846 3.493215 2.194812 3.968267 1.095459 4.680881 2.747084 4.937622 4.138413 8.002730 4.801126 4.983089 4.983079 5.063705 0.000000 5.423546 7.373000 6.824211 8.599477 8.608662 6.564456 10.900722 9.665556 4.115039 4.921351 6.538433 5.263004 6.307265 2.184168 3.479588 2.725508 4.677586 1.096900 3.933647 2.167789 3.450517 7.229711 9.642992 7.220512 7.220501 2.509427 5.636514 0.000000 7.373067 5.423061 8.599460 6.823726 10.900778 9.665687 8.608090 6.563836 4.921428 4.114930 6.538209 6.307256 5.262678 3.479617 2.184123 4.677619 2.725402 3.933646 1.096899 3.450477 2.167805 9.643048 7.229134 7.220265 7.220250 5.636515 2.509380 5.030544 0.000000 7.683708 8.456028 9.102070 9.824948 11.023001 9.048918 11.993780 10.345668 5.891416 6.192709 8.293459 7.258876 7.663447 3.460211 3.954717 4.668746 5.386989 2.166522 3.438921 1.095735 2.191474 9.640519 10.643592 9.005003 9.004988 4.842562 6.015159 2.501769 4.348278 0.000000 8.456337 7.683397 9.825199 9.101779 11.994123 10.346093 11.022598 9.048432 6.192887 5.891388 8.293455 7.663640 7.258719 3.954844 3.460218 5.387124 4.668736 3.438987 2.166550 2.191483 1.095732 10.643938 9.640113 9.004989 9.004972 6.015226 4.842622 4.348287 2.501869 2.514333 0.000000 3.863476 7.189005 2.470529 6.815118 1.016889 3.280222 8.180297 9.214912 6.152778 6.970755 4.800526 4.711675 6.324723 8.376514 8.998589 6.964380 8.354112 9.372539 10.433866 10.721901 11.206047 2.050679 8.012385 4.487936 4.487971 6.681848 9.064716 9.164979 11.012373 11.513071 12.295673 0.000000 4.382423 8.541329 3.272273 8.348765 1.014358 2.632732 9.867774 10.741073 6.836047 7.901238 6.027137 5.530850 7.524833 8.775142 9.633754 7.344731 9.223728 9.554103 11.046349 10.945516 11.633108 2.113916 9.602020 5.829458 5.829265 6.807457 10.060512 9.147477 11.755370 11.608439 12.728069 1.762246 0.000000 3.617410 8.522487 3.332033 8.744198 2.652722 1.014179 10.666546 11.007582 5.857153 7.190128 6.006831 4.937063 7.294914 7.257289 8.377342 5.902638 8.326631 7.746997 9.699201 9.137143 10.034318 2.121675 10.084458 6.084868 6.084832 5.097827 9.315719 7.151066 10.560962 9.652552 11.106755 3.656816 2.501084 0.000000 2.149424 7.094890 2.534461 7.523478 3.264271 1.024169 9.623096 9.658445 4.137570 5.520145 4.697234 3.408089 5.810157 5.481361 6.594697 4.118681 6.591266 6.042399 7.915768 7.438773 8.278949 2.015805 8.870460 4.951079 4.950985 3.343512 7.606236 5.540311 8.778653 8.025337 9.358604 4.059810 3.636333 1.784151 0.000000 7.188772 3.863365 6.814885 2.470381 8.180192 9.214680 1.016891 3.280227 6.970638 6.152641 4.800282 6.324505 4.711528 8.998302 8.376198 8.353964 6.964046 10.433585 9.372089 11.205642 10.721476 8.012164 2.050646 4.487824 4.487566 9.064728 6.681305 11.012251 9.164347 12.295274 11.512622 7.410724 9.133242 10.116666 9.208257 0.000000 8.541251 4.382489 8.348648 3.272257 9.867735 10.740960 1.014362 2.632887 7.901328 6.836138 6.027045 7.524789 5.530887 9.633635 8.775002 9.223750 7.344608 11.046209 9.553806 11.632830 10.945217 9.601902 2.113974 5.829076 5.829391 10.060662 6.807140 11.755369 9.147001 12.727793 11.608110 9.133292 10.837143 11.677779 10.635764 1.762236 0.000000 8.522500 3.617433 8.744206 3.332039 10.666661 11.007582 2.652813 1.014178 7.190240 5.857248 6.006802 7.294937 4.937097 8.377119 7.257022 8.326597 5.902447 9.698905 7.746519 10.033844 9.136631 10.084475 2.121686 6.084886 6.084735 9.315781 5.097448 10.560792 7.150400 11.106273 9.651992 10.116902 11.677902 12.006482 10.670483 3.656895 2.501313 0.000000 7.094963 2.149491 7.523542 2.534504 9.623257 9.658499 3.264310 1.024164 5.520310 4.137719 4.697261 5.810239 3.408172 6.594512 5.481133 6.591268 4.118528 7.915512 6.041971 8.278528 7.438325 8.870533 2.015821 4.950941 4.951154 7.606321 3.343147 8.778518 5.539696 9.358178 8.024855 9.208543 10.635911 10.670537 9.218075 4.059801 3.636479 1.784113 0.000000 0.2079686 0.1857916 0.0981867 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= 243 244 245 246 248 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 75222 LenC2= 11833 LenP2D= 36968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.82D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1017.49333985943 -1017.59194305018 -0.098603190754 -1017.79069128872 -0.198748238541 -1017.38929521239 0.401396076331 -1017.79968625418 -0.410391041788 -1017.84645079201 -0.046764537828 -1017.84759064063 -0.001139848622 -1017.84767002878 -0.000079388148 -1017.84768083962 -0.000010810837 -1017.84772960139 -0.000048761772 -1017.84773395671 -0.000004355321 -1017.84773202605 0.000001930656 -1017.84773527462 -0.000003248566 -1017.84773535517 -0.000000080550 -1017.84773535720 -0.000000002032 -1017.84773535734 -0.000000000141 -1017.84773535737 -0.000000000028 -1017.84773535733 0.000000000044 -1017.84773536 18 1.014572794626e+03 -5.880508370997e+03 2.095142102714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -1.92090284e+00 -1.41847772e-02 1.20660223e-03 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 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009882603 -0.029481182 -0.000027428 0.009095249 0.029544642 -0.000036554 -0.031210377 0.019912610 -0.000014853 -0.030852079 -0.020565873 -0.000004065 -0.016966138 0.013050680 -0.000010533 0.006664870 -0.028249478 0.000022500 -0.016837139 -0.013354123 -0.000018025 0.006190648 0.028260353 0.000032454 -0.006229430 -0.043148874 -0.000025836 -0.007526020 0.041632456 -0.000047123 0.016106801 0.001107321 -0.000096932 0.004141842 0.029051436 0.000064974 0.007244544 -0.029510036 0.000104165 0.000001826 -0.009545802 0.000007360 -0.000726084 0.009819600 0.000013248 -0.007481866 -0.005701459 0.000010349 -0.007833593 0.006619351 0.000010719 0.022686754 -0.007389996 -0.000006508 0.022484635 0.007722365 -0.000021201 0.000170417 -0.026114039 -0.000004649 -0.000003013 0.026105359 0.000019471 0.014584503 -0.035451566 0.000042419 0.014184327 0.035740080 0.000004776 -0.010922305 -0.000099336 0.001788536 -0.010936846 -0.000089059 -0.001762727 0.000564071 -0.005646076 -0.000000677 0.000793132 0.005686248 -0.000001508 -0.002753404 -0.005653265 0.000004029 -0.002787184 0.005557310 -0.000000054 0.005574879 -0.003513040 -0.000003879 0.005570918 0.003575874 -0.000005370 0.001464900 0.004338054 -0.000007094 0.001685389 -0.000427271 -0.000003899 -0.000687363 -0.002034689 -0.000008291 0.000980949 0.011162965 -0.000011561 0.001572097 -0.004275796 0.000007453 0.001662468 0.000482338 -0.000001782 -0.000673565 0.002006133 0.000001339 0.001118582 -0.011124215 -0.000013245 0.043148874 0.012947602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1017.88223192231 -1017.88242875382 -0.000196831507 -1017.88237887428 0.000049879540 -1017.88243790853 -0.000059034253 -1017.88244152075 -0.000003612217 -1017.88252374128 -0.000082220527 -1017.88252754691 -0.000003805629 -1017.88252575991 0.000001786991 -1017.88252781349 -0.000002053579 -1017.88252787779 -0.000000064298 -1017.88252788003 -0.000000002241 -1017.88252788015 -0.000000000114 -1017.88252788020 -0.000000000055 -1017.88252788021 -0.000000000005 -1017.88252788 14 1.013083204316e+03 -5.816639721467e+03 2.064055761004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. (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 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 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 -14.016673 -14.016668 -14.008441 -14.008440 -13.995497 -13.995492 -13.975073 -13.975069 -9.999290 -9.999289 -9.913851 -9.913837 -9.903076 -9.902880 -9.895692 -9.895475 -9.894112 -9.893859 -9.892532 -9.892514 -9.889175 -9.889156 -9.876728 -0.911098 -0.910614 -0.852246 -0.848244 -0.802325 -0.801687 -0.785862 -0.760194 -0.725313 -0.715841 -0.685621 -0.676231 -0.636673 -0.633050 -0.575595 -0.563456 -0.554731 -0.539706 -0.523230 -0.514430 -0.514163 -0.497324 -0.497298 -0.470550 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-0.000088073 -0.000000533 0.000026187 -0.000035918 -0.000002247 -0.000064104 -0.000041751 -0.000000246 -0.000011337 0.000108347 -0.000000070 -0.000073869 0.000086667 -0.000002135 0.000025114 0.000037033 0.000001275 -0.000063737 0.000038855 -0.000000269 292.2140999999998 AuxInfo=1/0/N:20,21,18,19,16,17,11,14,15,9,10,12,13,22,23,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,23.2/rA:39N2N2N2N2NNNNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;;s1s9s11;s2s10s11;;s14;s9s14;s10s15;s14;s15;s18;s19s20;s3s5s6;s4s7s8;s11;s11;s16;s17;s18;s19;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000127528 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H16N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2140999999998 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,11,14,15,9,10,12,13,22,23,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,23.2/rA:39N2N2N2N2NNNNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;;s1s9s11;s2s10s11;;s14;s9s14;s10s15;s14;s15;s18;s19s20;s3s5s6;s4s7s8;s11;s11;s16;s17;s18;s19;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1569.inp" -scrdir="/scratch/" chk=000127528-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 000127528 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 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000329 0.000105 0.002885 0.000715 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.119231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.6182625160 262 616 262 81 81 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 39 39 39 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 0 292.2140999999998 AuxInfo=1/0/N:20,21,18,19,16,17,11,14,15,9,10,12,13,22,23,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,23.2/rA:39N2N2N2N2NNNNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;;s1s9s11;s2s10s11;;s14;s9s14;s10s15;s14;s15;s18;s19s20;s3s5s6;s4s7s8;s11;s11;s16;s17;s18;s19;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.959583 0.000000 1.418442 5.386099 0.000000 5.386097 1.418464 5.443611 0.000000 3.558099 7.533402 2.330189 7.336544 0.000000 2.605946 7.511131 2.400255 7.760837 2.381115 0.000000 7.533301 3.558086 7.336433 2.330126 8.890135 9.727511 0.000000 7.511146 2.605972 7.760844 2.400255 9.727622 10.006119 2.381156 0.000000 2.456556 3.635826 3.701327 4.646037 5.982376 4.891099 6.976155 6.198255 0.000000 3.635747 2.456592 4.645954 3.701362 6.976135 6.198140 5.982376 4.891196 1.448547 0.000000 2.554204 2.554168 2.832956 2.832919 5.030027 5.003228 5.029904 5.003200 2.440353 2.440295 0.000000 1.319887 3.695365 2.299408 4.285282 4.622622 3.925830 6.536303 6.280803 1.470764 2.375412 1.524598 0.000000 3.695358 1.319897 4.285277 2.299435 6.536386 6.280778 4.622593 3.925868 2.375474 1.470750 1.524570 2.402134 0.000000 4.518896 5.258532 5.909730 6.546957 8.042082 6.439909 8.811240 7.487555 2.447567 2.846538 4.833250 3.867818 4.296805 0.000000 5.258717 4.518689 6.547091 5.909561 8.811436 7.487756 8.041853 6.439667 2.846697 2.447532 4.833241 4.296937 3.867696 1.458519 0.000000 3.101259 4.885178 4.505368 5.994672 6.610885 5.047610 8.321161 7.363632 1.397081 2.472439 3.813264 2.604023 3.698830 1.432332 2.498359 0.000000 4.885211 3.101037 5.994653 4.505171 8.321204 7.363654 6.610657 5.047424 2.472557 1.397078 3.813153 3.698844 2.603852 2.498292 1.432324 2.872823 0.000000 5.528146 6.680295 6.946320 7.980623 8.920586 7.055176 10.236717 8.840531 3.771174 4.281364 6.201503 5.102776 5.731571 1.435417 2.489512 2.504853 3.797804 0.000000 6.680494 5.527820 7.980756 6.946018 10.236924 8.840790 8.920202 7.054742 4.281515 3.771124 6.201436 5.731689 5.102582 2.489587 1.435406 3.797897 2.504816 2.836747 0.000000 6.863315 7.362447 8.277159 8.735285 10.297815 8.452025 10.898306 9.260854 4.914356 5.121024 7.280010 6.324338 6.590612 2.466821 2.859057 3.781591 4.291291 1.396872 2.452521 0.000000 7.362761 6.863011 8.735543 8.276888 10.898654 9.261277 10.297442 8.451574 5.121194 4.914301 7.280015 6.590808 6.324178 2.859189 2.466802 4.291431 3.781549 2.452601 1.396856 1.432566 0.000000 2.270259 6.730752 1.348126 6.773821 1.382485 1.376379 8.595222 9.104732 4.726143 5.836305 4.176625 3.461193 5.605863 6.689159 7.520088 5.256833 7.133676 7.540534 8.934350 8.920297 9.548225 0.000000 6.730742 2.270274 6.773810 1.348116 8.595325 9.104716 1.382488 1.376375 5.836388 4.726192 4.176579 5.605861 3.461212 7.519909 6.688938 7.133667 5.256621 8.934148 7.540149 9.547876 8.919922 8.095205 0.000000 2.928305 2.928267 2.861257 2.861201 4.831293 5.118900 4.831227 5.118732 3.214030 3.213980 1.106122 2.194919 2.194899 5.571772 5.571756 4.532226 4.532106 6.917064 6.916984 8.001159 8.001157 4.156335 4.156247 0.000000 2.928307 2.928275 2.861244 2.861208 4.831309 5.118821 4.831090 5.118906 3.214030 3.213980 1.106122 2.194922 2.194906 5.571762 5.571745 4.532220 4.532097 6.917052 6.916970 8.001144 8.001141 4.156297 4.156270 1.750873 0.000000 2.914524 5.797197 4.315890 6.796396 6.183586 4.338031 9.124250 8.335796 2.167135 3.468601 4.340829 2.909173 4.541641 2.194774 3.493237 1.095462 3.968271 2.747057 4.680923 4.138401 4.937701 4.801569 8.002852 4.983399 4.983393 0.000000 5.797117 2.914083 6.796234 4.315461 9.124149 8.335717 6.183143 4.337636 3.468666 2.167105 4.340544 4.541538 2.908846 3.493215 2.194812 3.968267 1.095459 4.680881 2.747084 4.937622 4.138413 8.002730 4.801126 4.983089 4.983080 5.063705 0.000000 5.423546 7.372999 6.824211 8.599477 8.608663 6.564456 10.900722 9.665556 4.115040 4.921351 6.538432 5.263004 6.307265 2.184168 3.479588 2.725508 4.677586 1.096900 3.933646 2.167789 3.450517 7.229711 9.642992 7.220513 7.220502 2.509427 5.636514 0.000000 7.373067 5.423061 8.599460 6.823726 10.900779 9.665686 8.608090 6.563836 4.921428 4.114929 6.538209 6.307256 5.262678 3.479617 2.184123 4.677619 2.725402 3.933645 1.096900 3.450476 2.167805 9.643048 7.229134 7.220265 7.220251 5.636514 2.509379 5.030543 0.000000 7.683708 8.456028 9.102070 9.824949 11.023002 9.048918 11.993780 10.345667 5.891417 6.192709 8.293459 7.258876 7.663447 3.460212 3.954717 4.668747 5.386989 2.166522 3.438921 1.095735 2.191474 9.640519 10.643592 9.005004 9.004989 4.842562 6.015159 2.501769 4.348278 0.000000 8.456337 7.683397 9.825199 9.101778 11.994123 10.346092 11.022598 9.048431 6.192887 5.891388 8.293455 7.663640 7.258718 3.954844 3.460217 5.387124 4.668736 3.438987 2.166550 2.191483 1.095731 10.643938 9.640113 9.004989 9.004972 6.015225 4.842621 4.348287 2.501869 2.514333 0.000000 3.863476 7.189005 2.470529 6.815118 1.016889 3.280222 8.180297 9.214912 6.152778 6.970756 4.800526 4.711675 6.324723 8.376514 8.998590 6.964380 8.354112 9.372539 10.433866 10.721901 11.206048 2.050679 8.012386 4.487937 4.487971 6.681848 9.064717 9.164979 11.012373 11.513072 12.295673 0.000000 4.382424 8.541329 3.272273 8.348765 1.014357 2.632733 9.867774 10.741073 6.836047 7.901238 6.027137 5.530850 7.524833 8.775142 9.633754 7.344731 9.223728 9.554103 11.046349 10.945516 11.633108 2.113916 9.602020 5.829458 5.829265 6.807458 10.060512 9.147478 11.755370 11.608439 12.728069 1.762246 0.000000 3.617410 8.522486 3.332034 8.744199 2.652722 1.014179 10.666546 11.007582 5.857153 7.190128 6.006830 4.937063 7.294914 7.257289 8.377342 5.902638 8.326631 7.746997 9.699200 9.137143 10.034318 2.121675 10.084458 6.084869 6.084832 5.097827 9.315719 7.151066 10.560962 9.652552 11.106755 3.656817 2.501085 0.000000 2.149425 7.094890 2.534461 7.523479 3.264271 1.024168 9.623096 9.658445 4.137570 5.520146 4.697234 3.408089 5.810157 5.481361 6.594697 4.118681 6.591266 6.042399 7.915768 7.438774 8.278950 2.015805 8.870460 4.951080 4.950985 3.343513 7.606236 5.540311 8.778654 8.025338 9.358604 4.059810 3.636333 1.784151 0.000000 7.188772 3.863365 6.814885 2.470380 8.180192 9.214679 1.016891 3.280227 6.970637 6.152641 4.800282 6.324505 4.711528 8.998301 8.376198 8.353964 6.964045 10.433585 9.372089 11.205641 10.721476 8.012163 2.050645 4.487823 4.487566 9.064727 6.681305 11.012251 9.164347 12.295274 11.512621 7.410724 9.133242 10.116666 9.208257 0.000000 8.541251 4.382489 8.348649 3.272257 9.867736 10.740960 1.014363 2.632887 7.901328 6.836138 6.027046 7.524789 5.530887 9.633635 8.775002 9.223750 7.344608 11.046209 9.553806 11.632829 10.945217 9.601902 2.113974 5.829075 5.829391 10.060662 6.807140 11.755369 9.147001 12.727792 11.608110 9.133292 10.837143 11.677779 10.635765 1.762236 0.000000 8.522500 3.617434 8.744206 3.332038 10.666661 11.007582 2.652813 1.014178 7.190240 5.857248 6.006802 7.294938 4.937097 8.377119 7.257023 8.326597 5.902447 9.698905 7.746520 10.033844 9.136631 10.084475 2.121686 6.084885 6.084735 9.315781 5.097449 10.560792 7.150401 11.106273 9.651992 10.116902 11.677902 12.006483 10.670483 3.656894 2.501312 0.000000 7.094963 2.149492 7.523542 2.534503 9.623257 9.658499 3.264310 1.024163 5.520310 4.137720 4.697261 5.810240 3.408172 6.594512 5.481133 6.591268 4.118528 7.915512 6.041972 8.278528 7.438325 8.870533 2.015821 4.950940 4.951154 7.606321 3.343148 8.778518 5.539696 9.358178 8.024855 9.208544 10.635912 10.670538 9.218075 4.059801 3.636478 1.784113 0.000000 C15H16N8 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 0 292.2140999999998 AuxInfo=1/0/N:20,21,18,19,16,17,11,14,15,9,10,12,13,22,23,5,6,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17,18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,23.2/rA:39N2N2N2N2NNNNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;s9;;s1s9s11;s2s10s11;;s14;s9s14;s10s15;s14;s15;s18;s19s20;s3s5s6;s4s7s8;s11;s11;s16;s17;s18;s19;s20;s21;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2079686 0.1857917 0.0981867 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= 14535 NPrTT= 75222 LenC2= 11833 LenP2D= 36968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.82D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1017.55285560219 -1017.63188307532 -0.079027473129 -1017.80751326321 -0.175630187883 -1017.28282694376 0.524686319449 -1017.81715438258 -0.534327438821 -1017.87977242415 -0.062618041569 -1017.88220577848 -0.002433354332 -1017.88241791212 -0.000212133642 -1017.88245221319 -0.000034301072 -1017.88245560364 -0.000003390450 -1017.88252298915 -0.000067385508 -1017.88252734621 -0.000004357057 -1017.88252375906 0.000003587151 -1017.88252767153 -0.000003912473 -1017.88252783470 -0.000000163172 -1017.88252783522 -0.000000000513 -1017.88252783540 -0.000000000180 -1017.88252783544 -0.000000000042 -1017.88252784 18 1.013083206595e+03 -5.816639788361e+03 2.064055791415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 680000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 1.98D+03 3.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.81D+02 2.90D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.89D+00 1.63D-01. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.32D-03 3.18D-03. 97 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 1.70D-07 3.63D-05. 19 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 1.40D-11 3.97D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.31D-15 9.56D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 586 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 463.273 0.018 382.699 -0.004 0.009 89.828 963.575 0.047 755.011 -0.011 0.017 138.903 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4521.400S Tue Jul 4 04:41:04 2017 -14.01667 -14.01667 -14.00844 -14.00844 -13.99550 -13.99549 -13.97507 -13.97507 -9.99929 -9.99929 -9.91385 -9.91384 -9.90308 -9.90288 -9.89569 -9.89548 -9.89411 -9.89386 -9.89253 -9.89251 -9.88917 -9.88916 -9.87673 -0.91110 -0.91061 -0.85225 -0.84824 -0.80232 -0.80169 -0.78586 -0.76019 -0.72531 -0.71584 -0.68562 -0.67623 -0.63667 -0.63305 -0.57560 -0.56346 -0.55473 -0.53971 -0.52323 -0.51443 -0.51416 -0.49732 -0.49730 -0.47055 -0.46378 -0.44513 -0.42949 -0.42867 -0.41633 -0.41632 -0.39577 -0.38387 -0.38364 -0.37833 -0.36718 -0.36599 -0.35786 -0.35730 -0.34729 -0.33149 -0.32254 -0.30645 -0.29458 -0.29371 -0.28779 -0.28649 -0.27309 -0.26173 -0.25905 -0.24211 -0.22571 -0.22569 -0.21693 -0.19256 -0.16668 -0.16508 -0.15789 -0.14883 -0.06927 -0.05743 -0.01198 0.00280 0.02052 0.04116 0.04498 0.04551 0.05661 0.08061 0.08124 0.09675 0.10339 0.10372 0.11550 0.12159 0.12436 0.13432 0.14307 0.14349 0.15064 0.15417 0.15498 0.15707 0.17939 0.17986 0.18951 0.19470 0.20705 0.21465 0.22249 0.22981 0.23196 0.24031 0.25135 0.25509 0.26552 0.27248 0.27682 0.27763 0.27977 0.29718 0.29926 0.30039 0.30127 0.30749 0.31307 0.31555 0.31873 0.33267 0.33627 0.34590 0.36571 0.36681 0.36889 0.37165 0.38551 0.38605 0.39091 0.39199 0.39281 0.39505 0.39573 0.40316 0.40706 0.40752 0.41668 0.41786 0.43528 0.43682 0.44501 0.44780 0.44907 0.45114 0.46306 0.46665 0.46830 0.46949 0.47702 0.48687 0.48696 0.49231 0.49756 0.50491 0.50912 0.51987 0.52326 0.52658 0.53384 0.53992 0.56960 0.56965 0.58755 0.59610 0.59971 0.60864 0.62167 0.64381 0.65274 0.66185 0.67389 0.69505 0.69930 0.70066 0.70445 0.71336 0.71692 0.73934 0.74530 0.77340 0.78120 0.79347 0.79479 0.80372 0.82503 0.83715 0.87109 0.88989 0.89456 0.90824 0.91628 0.93969 0.94345 0.95263 0.95682 0.98488 0.98888 1.00150 1.00600 1.02421 1.02813 1.05715 1.08161 1.10505 1.10634 1.11246 1.13938 1.15260 1.16192 1.18159 1.18219 1.19980 1.20395 1.22032 1.26347 1.30144 1.30542 1.31674 1.37917 1.38697 1.39810 1.43029 1.43532 1.45412 1.47184 1.50553 1.56253 1.59570 22.32172 22.37571 22.37590 22.48166 22.55868 22.58500 22.63792 22.63944 22.67808 22.69765 22.73883 22.74386 22.78761 22.79107 22.84382 31.42923 31.43177 31.47937 31.48042 31.53880 31.54388 31.57893 31.60642 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 N N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.118751 -0.118771 -0.142623 -0.142637 -0.631876 -0.631524 -0.631883 -0.631512 0.253165 0.253042 -0.580746 -0.103026 -0.103077 0.417030 0.417028 -0.629904 -0.629945 -0.439756 -0.439725 -0.245137 -0.245173 0.270300 0.270306 0.264089 0.264088 0.257942 0.257950 0.237724 0.237729 0.223069 0.223083 0.336573 0.309524 0.300832 0.362834 0.336573 0.309525 0.300834 0.362828 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 23 N N N N N N N N C C C C C C C C C C C C C C C -0.118751 -0.118771 -0.142623 -0.142637 0.014220 0.032142 0.014215 0.032150 0.253165 0.253042 -0.052569 -0.103026 -0.103077 0.417030 0.417028 -0.371962 -0.371995 -0.202032 -0.201996 -0.022068 -0.022090 0.270300 0.270306 0.00000 1.74775930e+00 5.65974936e-04 -3.14211019e-04 4.63273430e+02 1.77336411e-02 3.82699051e+02 -4.47271013e-03 8.89662026e-03 8.98279486e+01 -128.0062 -126.4318 -2.3199 -0.0010 -0.0004 0.0009 2.0759 2.4991 36.8420 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 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 -128.0062 -126.4312 36.8411 49.7089 49.8894 56.6846 67.0370 69.7167 120.7457 128.0496 159.3223 178.7411 200.6298 230.5018 248.8653 249.5542 263.9580 325.0783 351.8826 360.2031 376.5868 379.0505 416.0822 422.8942 449.9550 473.8274 481.1005 494.0591 499.9684 500.5221 518.8992 521.6799 554.7488 563.9075 566.1215 615.3797 634.0375 646.3698 646.6797 694.7462 719.3701 720.5533 749.8873 753.0873 755.6324 762.9410 794.9568 799.2807 859.3716 884.9727 900.8100 914.6488 919.9735 931.1280 943.4249 963.1073 968.6285 983.7423 995.4348 1004.9338 1020.8186 1028.5877 1048.3173 1094.8328 1107.3138 1113.0916 1124.9524 1131.1146 1169.1078 1194.6557 1208.1177 1217.1494 1251.1409 1266.7066 1312.4343 1342.6681 1410.0176 1415.5522 1423.8900 1450.0207 1452.6988 1490.3667 1491.8334 1506.3933 1509.6515 1520.4930 1578.8804 1583.8304 1585.1741 1585.3910 1602.7473 1613.8828 1619.9379 1630.4203 1640.3680 3007.5565 3045.6464 3115.3091 3120.6011 3137.0256 3139.1581 3140.2478 3158.6894 3476.5310 3476.6385 3564.8865 3565.3609 3684.4895 3684.6140 3721.1494 3721.2792 1.3614 1.3738 4.8211 4.2889 5.3549 3.5939 5.0977 2.9101 4.8408 3.4904 3.6368 5.0895 4.5038 3.8112 3.6570 5.7767 5.1070 4.1958 2.1558 2.3852 1.4729 1.8429 3.5724 2.8778 3.9867 2.4916 3.2739 2.2290 1.6326 1.1783 3.5772 2.5040 7.0110 5.9200 3.5270 6.6151 4.7872 2.5219 2.5123 7.3649 1.5696 1.5551 4.5412 5.7201 1.2522 5.3093 2.4078 4.4412 1.3781 4.6523 1.4908 5.2071 4.6177 1.8856 2.2739 1.4667 3.9904 1.3458 2.0897 1.7066 2.3037 1.7847 2.1709 2.1980 1.1742 3.1489 4.1139 1.7076 1.0780 3.1835 2.0750 1.3718 1.8660 2.2634 6.1006 1.9360 4.2556 1.2675 2.5120 4.3571 3.3473 1.9310 1.9448 3.7403 3.9163 3.3438 1.8545 3.7166 3.6266 2.7668 2.3550 6.2664 1.6412 2.4170 8.1001 1.0623 1.0968 1.0852 1.0887 1.0925 1.0938 1.0916 1.1003 1.0497 1.0497 1.0450 1.0451 1.0983 1.0984 1.1048 1.1048 0.0131 0.0129 0.0039 0.0062 0.0079 0.0068 0.0135 0.0083 0.0416 0.0337 0.0544 0.0958 0.1068 0.1193 0.1334 0.2120 0.2096 0.2612 0.1573 0.1823 0.1231 0.1560 0.3644 0.3032 0.4756 0.3296 0.4465 0.3206 0.2404 0.1739 0.5675 0.4015 1.2712 1.1091 0.6660 1.4760 1.1339 0.6208 0.6190 2.0945 0.4786 0.4757 1.5046 1.9114 0.4213 1.8208 0.8965 1.6717 0.5996 2.1467 0.7127 2.5666 2.3027 0.9632 1.1925 0.8015 2.2059 0.7674 1.2200 1.0154 1.4144 1.1125 1.4057 1.5523 0.8483 2.2986 3.0674 1.2872 0.8681 2.6770 1.7843 1.1974 1.7209 2.1397 6.1913 2.0563 4.9850 1.4964 3.0007 5.3976 4.1619 2.5271 2.5502 5.0008 5.2588 4.5547 2.7238 5.4930 5.3691 4.0973 3.5642 9.6164 2.5375 3.7855 12.8418 5.6614 5.9945 6.2055 6.2465 6.3342 6.3504 6.3421 6.4678 7.4749 7.4753 7.8246 7.8276 8.7848 8.7860 9.0135 9.0140 7.9251 0.0051 8.0043 0.0009 2.4242 0.9427 0.1768 0.0001 0.0000 3.4270 22.4868 0.0691 3.7358 0.0001 28.2086 3.9884 1.8980 5.5848 0.0007 218.8206 670.1084 0.0002 7.9744 4.3080 6.5053 21.8505 4.7463 0.0004 0.0631 69.1167 33.2246 6.3524 0.0901 2.5358 0.0000 3.5744 14.5367 0.0215 40.2582 0.1117 0.0710 220.8239 0.0000 0.5094 63.8815 0.0974 0.0000 0.0257 0.0000 0.6627 58.2086 88.5238 113.7964 0.0000 0.3396 18.1980 15.3359 0.0000 0.3823 2.2113 8.6479 0.0402 2.5363 7.3454 0.0000 181.1611 118.3834 25.6979 0.7640 19.4770 21.0968 0.1213 2.7779 6.9018 3.8191 27.9234 13.5281 8.6220 0.0732 33.8614 38.0091 149.1581 11.2260 2.8057 736.4157 1005.0929 1067.1598 10.7818 183.6201 0.4920 189.8685 3.0959 582.7863 624.6955 3.8146 0.0517 4.8076 6.5365 0.0080 0.5440 51.2482 0.0033 63.6142 8.1319 50.8747 37.6974 203.8562 149.6685 22.6375 78.3451 3.9302 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.04 -0.02 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.55 0.00 0.00 0.43 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.53 0.00 0.00 0.41 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.07 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