Gaussian 09 GINC-KIMIK2033 CBGUSER 000104177 EM64L-G09RevD.01 28-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 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18554.inp" -scrdir="/scratch/" chk=000104177.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 000104177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 26 27 3 6 8 18 4 19 20 5 21 22 7 23 7 9 10 11 12 13 24 14 25 15 28 16 29 14 30 31 17 32 17 33 34 1.4685 1.0194 1.0194 1.5409 1.5219 1.5266 1.1008 1.5261 1.0982 1.0968 1.5354 1.0967 1.0974 1.5155 1.0979 1.4092 1.4075 1.4069 1.39 1.3899 1.394 1.0879 1.394 1.0878 1.395 1.0863 1.3949 1.0856 1.3901 1.086 1.0859 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 26 3 3 3 6 6 8 2 2 2 4 4 19 3 3 3 5 5 21 1 1 1 4 4 7 2 2 7 5 5 6 2 2 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 26 27 27 6 8 18 8 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 7 23 7 23 23 7 9 9 6 10 10 11 12 12 13 24 24 14 25 25 15 28 28 16 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 109.5627 109.7557 105.9936 113.2599 110.8459 105.9151 113.7234 105.5337 106.8933 112.0721 108.8093 111.2203 108.4796 109.8881 106.153 111.8119 109.6273 109.6995 109.4185 110.4251 105.6722 110.7381 110.3137 107.6515 112.5989 106.9295 108.4015 122.1166 118.7649 119.108 122.0653 118.7342 119.1685 119.6574 119.6513 120.6913 120.9682 120.1978 118.8331 120.9598 120.1838 118.8557 119.6576 121.0312 119.311 119.6575 122.1487 118.1909 119.8962 120.0113 120.0923 119.896 120.0138 120.0894 119.9885 120.0072 120.0043 119.9971 120.022 119.9808 120.008 119.9892 120.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 26 26 26 27 27 27 6 6 6 8 8 8 18 18 18 3 3 8 8 18 18 3 3 6 6 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 4 4 23 23 2 2 9 9 2 2 7 7 5 5 6 6 2 2 12 12 2 2 11 11 6 6 24 24 7 7 25 25 8 8 28 28 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 33 1 1 1 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 4 7 23 4 7 23 4 19 20 4 19 20 4 19 20 7 9 7 9 7 9 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 1 7 23 1 7 23 1 7 23 6 10 6 10 6 10 5 10 5 10 13 24 13 24 14 25 14 25 15 28 15 28 16 29 16 29 14 30 14 30 13 31 13 31 17 32 17 32 17 33 17 33 10 31 10 31 16 34 16 34 15 34 15 34 -54.5281 -179.8601 62.0384 -170.5248 64.1432 -53.9583 42.0355 -77.9277 165.4871 -87.1817 152.8551 36.2699 157.2292 37.266 -79.3192 -14.9456 166.2452 112.7875 -66.0217 -130.3664 50.8244 -90.0189 90.0085 141.0119 -38.9607 24.9605 -155.0121 -59.2074 62.3207 177.9349 60.948 -177.5239 -61.9096 176.5954 -61.8765 53.7378 -77.2977 46.7362 165.6906 161.0537 -74.9124 44.0421 45.1463 169.1802 -71.8653 104.5975 -73.329 -19.6707 162.4029 -137.7625 44.311 3.8883 -178.1939 -177.3064 0.6113 178.2976 -1.37 -0.5481 179.7843 177.7717 -1.9186 -0.2159 -179.9062 -179.9822 0.1607 -0.0099 -179.867 179.9869 -0.635 0.0146 179.3927 0.0736 -179.7926 179.7456 -0.1205 -0.2614 -179.9499 179.4329 -0.2556 0.0015 -179.9531 179.8611 -0.0935 -0.0108 179.8525 -179.4134 0.4499 0.3329 -179.9788 -179.801 -0.1127 0.0021 -179.9619 179.9567 -0.0073 0.0025 179.9665 -179.8608 0.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8680 LenP2D= 29226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.16D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00406 0.00456 0.00654 0.01036 0.01229 0.01497 0.01582 0.02067 0.02076 0.02082 0.02154 0.02157 0.02158 0.02163 0.02176 0.02184 0.02188 0.02192 0.02196 0.02223 0.02268 0.02817 0.03022 0.03391 0.04657 0.04687 0.04993 0.05193 0.05724 0.05974 0.06161 0.06649 0.07616 0.07895 0.08046 0.10575 0.13987 0.15547 0.15876 0.15980 0.15997 0.15999 0.15999 0.16000 0.16000 0.16003 0.16004 0.16031 0.16134 0.16767 0.19027 0.21957 0.21999 0.22007 0.22586 0.22876 0.23478 0.24295 0.24635 0.27482 0.27948 0.28791 0.29681 0.30458 0.30654 0.33617 0.33888 0.33949 0.33961 0.34020 0.34147 0.35022 0.35067 0.35183 0.35259 0.35264 0.35268 0.35281 0.35285 0.35370 0.36516 0.40001 0.41206 0.42265 0.42835 0.44033 0.44281 0.44444 0.45747 0.45941 0.46395 0.46523 0.46838 0.47361 0.49434 RFO step: Lambda=-1.08515483D-07. 1 2 3 0.00150037 0.00000150 0.00000000 0.00000146 0.00000115 0.00000115 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.81398 1.93881 1.93665 2.94700 2.89497 2.90944 2.09636 2.90947 2.09047 2.08871 2.92098 2.09273 2.09246 2.89305 2.11221 2.68666 2.68204 2.68216 2.68362 2.67940 2.66366 2.07331 2.66430 2.07543 2.66795 2.07485 2.67248 2.07066 2.67453 2.07080 2.07074 2.67391 2.07157 2.67054 2.07165 2.07092 1.98514 1.99252 1.96450 1.94589 1.93260 1.86905 1.96993 1.87895 1.86171 1.94020 1.90794 1.90979 1.88104 1.93448 1.88935 1.91898 1.92824 1.92398 1.91564 1.90591 1.87042 1.90635 1.89324 1.94874 1.95046 1.89026 1.87530 2.13316 2.07710 2.07272 2.13323 2.06613 2.08356 2.07702 2.14144 2.06395 2.12189 2.07201 2.08926 2.11906 2.07601 2.08804 2.11437 2.08092 2.08790 2.10861 2.08536 2.08906 2.08742 2.09641 2.09933 2.08164 2.10050 2.10102 2.09547 2.09260 2.09511 2.10093 2.08892 2.09332 2.08303 2.09961 2.10054 -1.20029 2.95309 0.88986 2.79576 0.66596 -1.39727 0.81309 -1.26134 2.95551 -1.39570 2.81305 0.74672 2.86421 0.78977 -1.27656 -0.28572 2.87827 1.90249 -1.21671 -2.33085 0.83314 -1.39938 1.69884 2.68842 -0.49655 0.62845 -2.55652 -1.12927 0.98773 3.05177 0.96123 3.07824 -1.14091 3.02579 -1.14039 0.92365 -1.23558 0.85939 2.92175 2.92307 -1.26515 0.79722 0.87744 2.97241 -1.24841 1.76093 -1.35586 -0.34170 2.82469 -2.41298 0.75341 0.05454 -3.11209 -3.10939 0.00716 3.12414 -0.00932 0.00416 -3.12930 3.10603 -0.04868 -0.01149 3.11699 3.09521 -0.04895 -0.00494 3.13408 -3.09151 0.06924 0.00702 -3.11542 -0.01138 3.13723 3.12200 -0.01258 0.00431 3.13917 -3.12408 0.01078 -0.00041 3.13603 -3.13942 -0.00299 -0.00378 -3.14080 3.11862 -0.01841 0.00706 -3.12780 -3.14156 0.00677 0.00377 3.13899 -3.13265 0.00256 -0.00171 -3.13692 3.13531 0.00010 -0.00003 -0.00001 -0.00001 -0.00007 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00004 0.00007 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00000 -0.00013 0.00019 0.00015 -0.00006 -0.00015 -0.00001 0.00014 0.00007 -0.00003 0.00008 0.00013 0.00007 -0.00007 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00004 0.00005 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00003 0.00027 0.00024 0.00008 0.00001 0.00020 0.00003 -0.00005 -0.00001 -0.00019 0.00017 -0.00006 0.00007 -0.00002 -0.00001 -0.00016 0.00003 -0.00007 0.00001 0.00023 -0.00020 0.00001 -0.00005 0.00009 0.00003 0.00002 -0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00022 -0.00021 -0.00003 0.00004 -0.00002 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00009 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00000 0.00004 -0.00004 -0.00003 0.00000 0.00003 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0.00082 -0.00001 0.00015 -0.00013 0.00002 -0.00005 0.00010 -0.00004 0.00016 0.00015 0.00036 -0.00022 -0.00002 -0.00012 0.00008 -0.00011 -0.00022 -0.00026 -0.00038 -0.00005 -0.00025 -0.00020 -0.00040 0.00011 0.00011 -0.00009 -0.00009 0.00006 0.00005 0.00017 0.00017 2.81379 1.93876 1.93660 2.94665 2.89517 2.90948 2.09636 2.90928 2.09053 2.08880 2.92105 2.09275 2.09250 2.89310 2.11224 2.68657 2.68210 2.68221 2.68350 2.67955 2.66360 2.07333 2.66424 2.07545 2.66801 2.07489 2.67244 2.07069 2.67466 2.07081 2.07074 2.67389 2.07158 2.67061 2.07166 2.07094 1.98533 1.99275 1.96466 1.94583 1.93274 1.86903 1.96978 1.87890 1.86186 1.94041 1.90788 1.90967 1.88121 1.93448 1.88914 1.91885 1.92842 1.92394 1.91584 1.90564 1.87047 1.90627 1.89335 1.94885 1.95038 1.89043 1.87507 2.13319 2.07704 2.07276 2.13331 2.06610 2.08353 2.07734 2.14112 2.06392 2.12188 2.07197 2.08931 2.11909 2.07598 2.08804 2.11434 2.08094 2.08790 2.10869 2.08531 2.08903 2.08741 2.09640 2.09936 2.08162 2.10049 2.10106 2.09552 2.09258 2.09507 2.10084 2.08894 2.09340 2.08304 2.09956 2.10057 -1.20211 2.95135 0.88828 2.79328 0.66355 -1.39952 0.81265 -1.26208 2.95513 -1.39600 2.81245 0.74648 2.86367 0.78893 -1.27704 -0.28418 2.87926 1.90405 -1.21569 -2.32922 0.83422 -1.40119 1.69634 2.68670 -0.49896 0.62678 -2.55887 -1.12957 0.98773 3.05192 0.96110 3.07840 -1.14059 3.02550 -1.14039 0.92381 -1.23570 0.85930 2.92144 2.92268 -1.26551 0.79663 0.87703 2.97203 -1.24902 1.76185 -1.35574 -0.34072 2.82488 -2.41201 0.75359 0.05272 -3.11312 -3.11068 0.00668 3.12507 -0.00847 0.00456 -3.12898 3.10711 -0.04779 -0.01117 3.11711 3.09472 -0.04954 -0.00477 3.13415 -3.09084 0.07006 0.00701 -3.11527 -0.01151 3.13725 3.12195 -0.01248 0.00427 3.13933 -3.12393 0.01114 -0.00063 3.13600 -3.13955 -0.00292 -0.00388 -3.14103 3.11835 -0.01879 0.00701 -3.12805 3.14142 0.00636 0.00388 3.13910 -3.13275 0.00247 -0.00166 -3.13687 3.13548 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.007136 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.729391e-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 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 5 26 27 3 6 8 18 4 19 20 5 21 22 7 23 7 9 10 11 12 13 24 14 25 15 28 16 29 14 30 31 17 32 17 33 34 1.4891 1.026 1.0248 1.5595 1.5319 1.5396 1.1093 1.5396 1.1062 1.1053 1.5457 1.1074 1.1073 1.5309 1.1177 1.4217 1.4193 1.4193 1.4201 1.4179 1.4095 1.0971 1.4099 1.0983 1.4118 1.098 1.4142 1.0957 1.4153 1.0958 1.0958 1.415 1.0962 1.4132 1.0963 1.0959 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 26 3 3 3 6 6 8 2 2 2 4 4 19 3 3 3 5 5 21 1 1 1 4 4 7 2 2 7 5 5 6 2 2 11 6 6 13 7 7 14 8 8 15 8 8 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 26 27 27 6 8 18 8 18 18 4 19 20 19 20 20 5 21 22 21 22 22 4 7 23 7 23 23 7 9 9 6 10 10 11 12 12 13 24 24 14 25 25 15 28 28 16 29 29 14 30 30 13 31 31 17 32 32 17 33 33 16 34 34 113.7402 114.1628 112.5575 111.4912 110.7298 107.0887 112.8689 107.6559 106.6683 111.1652 109.3167 109.4232 107.7756 110.8378 108.2518 109.9492 110.48 110.2358 109.7578 109.2007 107.1674 109.2256 108.4748 111.6547 111.7534 108.3037 107.447 122.2212 119.0088 118.7578 122.2253 118.3807 119.379 119.0043 122.6952 118.2554 121.5754 118.7174 119.7056 121.4131 118.9465 119.6361 121.1444 119.2279 119.6276 120.8144 119.4825 119.6941 119.6004 120.1157 120.2827 119.2693 120.3499 120.3797 120.0616 119.897 120.0407 120.3743 119.6865 119.9387 119.3486 120.2986 120.3518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 26 26 26 27 27 27 6 6 6 8 8 8 18 18 18 3 3 8 8 18 18 3 3 6 6 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 1 1 4 4 23 23 2 2 9 9 2 2 7 7 5 5 6 6 2 2 12 12 2 2 11 11 6 6 24 24 7 7 25 25 8 8 28 28 8 8 29 29 9 9 30 30 11 11 32 32 12 12 33 1 1 1 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 4 7 23 4 7 23 4 19 20 4 19 20 4 19 20 7 9 7 9 7 9 11 12 11 12 11 12 5 21 22 5 21 22 5 21 22 1 7 23 1 7 23 1 7 23 6 10 6 10 6 10 5 10 5 10 13 24 13 24 14 25 14 25 15 28 15 28 16 29 16 29 14 30 14 30 13 31 13 31 17 32 17 32 17 33 17 33 10 31 10 31 16 34 16 34 15 34 15 -68.7714 169.1997 50.9854 160.1854 38.1566 -80.0577 46.5869 -72.2695 169.3384 -79.9676 161.176 42.784 164.1071 45.2507 -73.1414 -16.3708 164.9124 109.0045 -69.7122 -133.5479 47.7353 -80.1788 97.3362 154.035 -28.4501 36.0075 -146.4776 -64.7027 56.5928 174.8537 55.0745 176.3699 -65.3692 173.3648 -65.3398 52.9211 -70.7934 49.2392 167.4041 167.4797 -72.4877 45.6772 50.2737 170.3063 -71.5288 100.8939 -77.6852 -19.5782 161.8427 -138.2536 43.1673 3.1249 -178.3097 -178.1552 0.4102 179.0002 -0.5338 0.2385 -179.2955 177.9625 -2.789 -0.6581 178.5905 177.3426 -2.8045 -0.2832 179.5697 -177.1306 3.9671 0.402 -178.5003 -0.6521 179.7499 178.8774 -0.7206 0.2469 179.8611 -178.9966 0.6176 -0.0234 179.681 -179.8758 -0.1713 -0.2164 -179.9548 178.6836 -1.0549 0.4043 -179.2097 180.0016 0.3876 0.2162 179.8508 -179.4878 0.1467 -0.098 -179.7324 179.6398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1778999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15943 0.83090 0.84526 0.81552 0.92981 0.93593 1.18725 0.17956 0.15927 0.51117 1.17423 0.81390 0.71761 0.67954 0.86709 0.87762 0.91753 0.05033 0.07778 0.17229 1.17424 0.81416 0.72245 0.63651 0.92536 0.86163 0.89300 0.17805 0.10222 0.14069 1.17424 0.81416 0.72202 0.63973 0.88030 0.90587 0.89665 0.10890 0.21266 0.14867 1.17429 0.81402 0.72331 0.67238 0.84930 0.87252 0.89576 0.09511 0.11480 0.14124 1.17436 0.81375 0.75155 0.44284 0.87471 0.91497 0.80869 -0.07578 -0.09011 0.11634 1.17434 0.81376 0.75340 0.42147 0.88501 0.90764 0.81403 -0.10223 -0.13957 0.09637 1.17437 0.81385 0.75804 0.36924 0.91045 0.77783 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0.52141 0.24959 0.52087 0.24821 -0.4792 -0.6909 -1.2406 1.4987 -91.1799 -95.6743 -97.8557 2.2372 8.1336 2.5313 3.7234 -0.7710 -2.9524 2.2372 8.1336 2.5313 0.1961 8.9905 1.1785 -26.8946 3.1390 -24.6380 19.9392 6.9187 -1.6736 -14.9538 -3186.3000 -1296.7885 -534.5508 52.7864 85.3653 -16.6728 38.7438 -15.3922 -12.2829 -793.2201 -670.0958 -341.9501 -6.4938 19.8490 -1.7794 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.829930 0.000000 3.048470 1.559486 0.000000 2.474369 2.556610 1.539624 0.000000 1.489093 3.055725 2.526581 1.545717 0.000000 3.421419 1.531950 2.555263 2.905950 2.585796 0.000000 2.450711 2.586644 2.896611 2.546967 1.530936 1.421717 0.000000 5.089481 1.539611 2.549926 3.239129 4.029352 2.559393 3.593427 0.000000 4.601932 2.543620 3.862249 4.316111 3.870179 1.419277 2.444831 3.205650 0.000000 3.157624 3.876483 4.309416 3.840208 2.534559 2.452694 1.419340 4.773083 2.800874 0.000000 6.175972 2.550961 3.283492 4.233513 5.253323 3.828803 4.937748 1.420112 4.327972 6.151696 0.000000 5.523803 2.595983 3.487241 3.596221 4.206319 2.978160 3.714390 1.417875 3.469790 4.658791 2.435882 0.000000 5.014637 3.855616 5.011440 5.188777 4.371238 2.469053 2.841715 4.498765 1.409550 2.437626 5.680807 4.481608 0.000000 4.417919 4.382966 5.195227 4.998481 3.847926 2.851910 2.467444 5.154432 2.441452 1.409886 6.476264 4.996549 1.415299 0.000000 7.391320 3.862032 4.534086 5.257172 6.339333 4.995078 6.044688 2.466544 5.370065 7.183285 1.411817 2.821824 6.633685 7.450581 0.000000 6.854405 3.891257 4.682920 4.756279 5.500382 4.375912 5.092192 2.462666 4.705173 5.952413 2.814853 1.414217 5.639675 6.205665 2.441182 0.000000 7.690544 4.393328 5.118971 5.481295 6.448529 5.221848 6.114266 2.855114 5.533328 7.104072 2.448833 2.453209 6.622123 7.339870 1.414974 1.413187 0.000000 4.393678 1.109346 2.163188 3.474847 3.914063 2.146721 3.348778 2.140290 2.725766 4.523068 2.649636 3.398719 4.088514 4.829721 4.037802 4.565447 4.826901 0.000000 2.634372 2.190221 1.106232 2.152700 2.692759 2.898072 3.103881 3.480185 4.125107 4.411066 4.125612 4.492149 5.179463 5.300853 5.453439 5.735852 6.145834 2.392569 0.000000 3.983018 2.190911 1.105299 2.191536 3.494630 3.497210 3.960658 2.658501 4.707477 5.379564 2.923569 3.700372 5.951076 6.234785 4.066134 4.655529 4.812723 2.577983 1.792018 0.000000 3.425563 2.780417 2.188591 1.107425 2.184706 3.143183 2.898910 2.918509 4.442645 4.097001 3.942432 2.899516 5.308950 5.167837 4.732406 3.901889 4.719501 3.830605 3.081661 2.575409 0.000000 2.636685 3.518891 2.185368 1.107281 2.177405 3.969190 3.490476 4.157488 5.387117 4.685144 4.960722 4.538406 6.228404 5.937087 5.920389 5.568801 6.189524 4.319807 2.527043 2.493044 1.782229 0.000000 2.166818 3.961070 3.476284 2.173419 1.117733 3.373960 2.149232 4.682743 4.532720 2.685003 5.953563 4.544834 4.817169 4.059659 6.890691 5.713992 6.792540 4.909648 3.757430 4.333630 2.413453 2.574514 0.000000 5.465159 2.715748 4.212528 4.938220 4.752707 2.171284 3.434649 3.097059 1.097148 3.897941 3.930996 3.526194 2.173307 3.435441 4.908155 4.590515 5.193942 2.570576 4.511481 4.873523 5.009676 6.002245 5.477919 0.000000 3.144396 4.757632 4.925339 4.177420 2.706807 3.442798 2.174772 5.646388 3.899001 1.098268 7.037234 5.444809 3.433353 2.173785 8.041001 6.688999 7.895621 5.463582 4.971291 5.986159 4.450847 4.837623 2.491982 4.995983 0.000000 1.025976 4.607520 3.567098 2.798766 2.121358 4.365175 3.371734 5.774984 5.597981 4.025921 6.787546 6.182134 6.013221 5.343446 7.953931 7.442459 8.247211 5.193250 3.148662 4.328123 3.732613 2.539449 2.467837 6.446792 3.818720 0.000000 1.024832 4.329864 3.825925 3.378900 2.125326 3.615666 2.564646 5.663494 4.559369 2.834577 6.808722 6.060310 4.717622 3.980795 8.054908 7.431951 8.332049 4.789376 3.326554 4.829647 4.256063 3.649617 2.646759 5.486766 2.715542 1.705756 0.000000 6.249665 2.731072 3.281184 4.520490 5.560047 4.151373 5.302621 2.178287 4.660124 6.567296 1.097963 3.431439 6.064011 6.900369 2.175175 3.912805 3.441225 2.437638 3.894419 2.784935 4.472825 5.144504 6.394892 4.190819 7.466206 6.841740 6.874839 0.000000 5.059619 2.810729 3.648405 3.414711 3.657303 2.633020 3.051459 2.177219 3.123852 3.796293 3.431335 1.095744 3.874176 4.165920 3.917379 2.176219 3.442427 3.745079 4.570985 4.125409 2.719425 4.413059 3.829677 3.481484 4.516165 5.744068 5.497935 4.339877 0.000000 6.069904 4.720083 5.985478 6.252501 5.466977 3.457826 3.937497 5.226417 2.176617 3.434599 6.287792 5.174985 1.095819 2.183584 7.148278 6.191358 7.111881 4.804352 6.141551 6.875059 6.332822 7.303671 5.891294 2.503092 4.343894 7.073827 5.712268 6.657053 4.636802 0.000000 5.179435 5.478645 6.258236 5.968797 4.713661 3.947664 3.458371 6.210535 3.437835 2.179399 7.532830 5.953128 2.184596 1.095789 8.459240 7.087005 8.269240 5.904699 6.324278 7.308858 6.119110 6.856854 4.765639 4.345066 2.506685 6.041281 4.607557 7.976468 5.063900 2.522064 0.000000 8.261878 4.727095 5.299785 6.135269 7.293933 5.953406 7.044761 3.455601 6.291984 8.213437 2.176649 3.918013 7.583912 8.462009 1.096230 3.436884 2.181036 4.731104 6.140354 4.681311 5.669091 6.705830 7.886486 5.730242 9.083788 8.790013 8.947624 2.501019 5.013526 8.046544 9.476922 0.000000 7.392146 4.770200 5.525351 5.357973 5.959770 5.012398 5.545438 3.451134 5.261240 6.220046 3.911099 2.176572 5.984867 6.431082 3.436527 1.096270 2.178364 5.520359 6.582658 5.573331 4.400682 6.145535 5.982472 5.242495 6.860872 7.952519 7.930390 5.009051 2.500008 6.484526 7.201118 4.345921 0.000000 8.731621 5.489100 6.172886 6.472226 7.459750 6.288411 7.148700 3.950996 6.537745 8.087984 3.443358 3.447310 7.564870 8.286598 2.183516 2.182475 1.095885 5.900209 7.208286 5.803664 5.647381 7.122265 7.730898 6.161575 8.851826 9.255546 9.385725 4.347443 4.347952 7.988316 9.172307 2.516647 2.514070 0.000000 0.7907489 0.3461655 0.2828432 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= 202 202 202 202 202 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8674 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 202 202 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.416508668083 -673.518656527702 -0.102147859619 -673.709751312099 -0.191094784397 -673.711841785374 -0.002090473274 -673.716776030824 -0.004934245450 -673.717422021188 -0.000645990365 -673.717445496306 -0.000023475118 -673.717447849778 -0.000002353472 -673.717408536584 0.000039313194 -673.717408838943 -0.000000302359 -673.717408821248 0.000000017694 -673.717409014016 -0.000000192768 -673.717409019701 -0.000000005684 -673.717409019835 -0.000000000135 -673.717409019928 -0.000000000093 -673.717409019934 -0.000000000006 -673.717409020 16 6.710219040716e+02 -3.871935752237e+03 1.373729204039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88549288e-01 -2.71829813e-01 -4.88080611e-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 7 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 -0.006628191 -0.005617396 0.010794403 0.002251130 -0.001235328 0.009764334 -0.006562727 -0.004853033 0.002887740 0.001493038 0.001114806 0.000406464 0.008849724 -0.000929912 -0.008863965 0.006134527 -0.004862530 -0.001345152 -0.000766066 -0.004167993 0.000032997 -0.031611518 -0.001409128 0.009603458 0.004065447 0.000023063 0.002355902 -0.002403386 -0.003524835 -0.001743640 0.009466135 -0.001801247 0.007774478 0.002290171 0.002547371 -0.016275331 0.005667350 0.010526546 0.006833253 -0.013205249 0.003697085 -0.007157456 0.009684092 -0.001714162 0.006748178 0.001356070 0.002126922 -0.010514526 0.012677386 0.003568746 -0.005833513 0.002966567 0.000845375 0.005567653 -0.005372815 -0.001039751 0.003327020 0.006608700 -0.000266819 0.000385648 0.003492980 0.003272849 -0.005365505 -0.003450954 -0.006584310 -0.000597279 0.001341294 0.004265370 -0.014661615 0.005831786 -0.000089574 0.003073861 -0.004269206 -0.003672576 -0.004895100 0.002231560 -0.012930791 0.001091869 -0.009449031 0.008414467 0.005231920 -0.002674703 -0.001698114 0.006692350 -0.007978706 0.001308517 0.000366599 0.000317072 0.006505288 0.002105382 -0.004964981 0.004326371 -0.002348715 0.005860216 -0.000110990 0.003703316 0.000595125 0.002064844 -0.006545191 0.006157164 0.001900869 -0.002599839 0.031611518 0.006538864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -673.729640477266 -673.729661323668 -0.000020846402 -673.729661070014 0.000000253654 -673.729661464964 -0.000000394949 -673.729661497597 -0.000000032634 -673.729661501857 -0.000000004259 -673.729661502046 -0.000000000189 -673.729661502133 -0.000000000088 -673.729661502133 0.000000000000 -673.729661502 9 6.700910006804e+02 -3.851839884662e+03 1.364289065582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 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 -13.968933 -9.928553 -9.908097 -9.907988 -9.906515 -9.905863 -9.901995 -9.901403 -9.900905 -9.900734 -9.899846 -9.899354 -9.897740 -9.897389 -9.895439 -9.883659 -9.881163 -0.807798 -0.776890 -0.765230 -0.726643 -0.686084 -0.668812 -0.665207 -0.663054 -0.626778 -0.564807 -0.548650 -0.541605 -0.533294 -0.518788 -0.479783 -0.455860 -0.447960 -0.429573 -0.418957 -0.415322 -0.403555 -0.400426 -0.384263 -0.377329 -0.367999 -0.364524 -0.352861 -0.350493 -0.334559 -0.324719 -0.316063 -0.312205 -0.304086 -0.300723 -0.293127 -0.276186 -0.271751 -0.264947 -0.223702 -0.217890 -0.215500 -0.206596 -0.172761 -0.040003 -0.034799 -0.029182 -0.026495 0.076032 0.088433 0.095210 0.101545 0.105643 0.114369 0.114633 0.126065 0.131460 0.134298 0.137649 0.141559 0.142318 0.151327 0.154348 0.161471 0.163343 0.177569 0.186787 0.189849 0.196647 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22.670898 22.685015 22.698144 22.707449 22.722751 22.744601 22.788935 22.803957 31.492020 22.049436 15.959459 15.955298 15.953964 15.953496 15.956596 15.955543 15.955824 15.955844 15.954407 15.955681 15.956325 15.954727 15.954114 15.954417 15.956882 15.957107 1.608223 1.528840 1.529545 1.447831 1.600818 1.598324 1.606129 1.587457 1.574075 1.506974 1.404075 1.417569 1.473836 1.412558 1.334621 1.079313 1.135639 1.213914 1.188254 1.132217 1.301848 1.318141 1.301845 1.229852 1.255828 1.229487 1.233370 1.272951 1.333794 1.225218 1.103023 1.112609 1.323556 1.243778 1.348349 1.284639 1.373898 1.455532 1.141831 1.157459 1.229083 1.225089 1.624986 1.343868 1.436292 1.404884 1.463199 1.284971 1.410330 1.459834 1.205869 1.212702 1.220535 1.256221 1.176733 1.250105 1.173890 1.195873 1.180977 1.210036 1.238532 1.140429 1.270553 1.289457 1.384170 1.286326 1.496744 1.381295 1.316854 1.369886 1.332281 1.229936 1.248914 1.336054 1.216491 1.196653 1.335533 1.198185 1.219129 1.349910 1.458261 1.333802 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2017-07-28T22:39:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N 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 -0.554113 -0.347924 -0.448313 -0.503207 -0.352732 0.268700 0.375777 0.501129 -0.405299 -0.413236 -0.470501 -0.393647 -0.249999 -0.259859 -0.235107 -0.253536 -0.253069 0.221676 0.235187 0.220938 0.230904 0.211724 0.220080 0.249241 0.236715 0.258614 0.261592 0.244077 0.254960 0.231330 0.229257 0.228718 0.229001 0.230925 0.00000 -9.90586 -9.90200 -9.90140 -9.90090 -9.90073 -9.89985 -9.89935 -9.89774 -9.89739 -9.89544 -9.88366 -9.88116 -0.80780 -0.77689 -0.76523 -0.72664 -0.68608 -0.66881 -0.66521 -0.66305 -0.62678 -0.56481 -0.54865 -0.54160 -0.53329 -0.51879 -0.47978 -0.45586 -0.44796 -0.42957 -0.41896 -0.41532 -0.40356 -0.40043 -0.38426 -0.37733 -0.36800 -0.36452 -0.35286 -0.35049 -0.33456 -0.32472 -0.31606 -0.31220 -0.30409 -0.30072 -0.29313 -0.27619 -0.27175 -0.26495 -0.22370 -0.21789 -0.21550 -0.20660 -0.17276 -0.04000 -0.03480 -0.02918 -0.02649 0.07603 0.08843 0.09521 0.10154 0.10564 0.11437 0.11463 0.12606 0.13146 0.13430 0.13765 0.14156 0.14232 0.15133 0.15435 0.16147 0.16334 0.17757 0.18679 0.18985 0.19665 0.20355 0.21575 0.21655 0.22388 0.22934 0.23112 0.24429 0.24905 0.25458 0.26075 0.27757 0.28642 0.29092 0.29591 0.30819 0.31133 0.31824 0.33613 0.33994 0.34221 0.34649 0.36054 0.36371 0.37133 0.37206 0.37537 0.38109 0.38985 0.39339 0.39986 0.40526 0.40993 0.41420 0.42120 0.42394 0.43248 0.43968 0.44423 0.45338 0.46849 0.47672 0.48600 0.49325 0.50353 0.51654 0.52706 0.53531 0.54528 0.55953 0.55983 0.57425 0.57898 0.59957 0.60350 0.61274 0.62817 0.63772 0.64768 0.66277 0.68492 0.69697 0.71385 0.73440 0.75274 0.76455 0.78589 0.80196 0.83548 0.87129 0.90863 0.91748 0.92656 0.93752 0.95732 0.96546 0.97869 0.98982 0.99498 1.00900 1.01478 1.04580 1.05084 1.06845 1.07937 1.10232 1.11834 1.13818 1.18096 1.18949 1.19144 1.21227 1.22251 1.24851 1.26844 1.29124 1.35102 1.37422 1.41384 1.45232 1.49270 1.49813 1.54573 22.30774 22.39148 22.54094 22.55973 22.57002 22.58881 22.60501 22.64310 22.67090 22.68502 22.69814 22.70745 22.72275 22.74460 22.78893 22.80396 31.49202 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 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 -13.96893 -9.92855 -9.90810 -9.90799 -9.90652 -9.90586 -9.90200 -9.90140 -9.90090 -9.90073 -9.89985 -9.89935 -9.89774 -9.89739 -9.89544 -9.88366 -9.88116 -0.80780 -0.77689 -0.76523 -0.72664 -0.68608 -0.66881 -0.66521 -0.66305 -0.62678 -0.56481 -0.54865 -0.54160 -0.53329 -0.51879 -0.47978 -0.45586 -0.44796 -0.42957 -0.41896 -0.41532 -0.40356 -0.40043 -0.38426 -0.37733 -0.36800 -0.36452 -0.35286 -0.35049 -0.33456 -0.32472 -0.31606 -0.31220 -0.30409 -0.30072 -0.29313 -0.27619 -0.27175 -0.26495 -0.22370 -0.21789 -0.21550 -0.20660 -0.17276 -0.04000 -0.03480 -0.02918 -0.02649 0.07603 0.08843 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0.26587 1.54424 -0.12530 -1.87061 -0.77414 -0.80572 -0.86464 -0.20312 0.28502 -0.06840 0.04971 0.11945 0.02651 0.24132 -0.08542 -0.33823 -0.05466 0.69474 0.39773 -0.17775 0.05275 -0.34357 -0.43300 0.60157 -0.04609 -0.41414 0.46084 -0.27305 0.11342 -0.42282 0.44542 -0.38590 -1.13047 -3.30356 0.79635 0.98429 -0.48073 -0.50024 -0.44050 0.07900 0.55425 0.30685 0.15889 0.11028 0.10603 -0.20101 0.27464 0.38385 -0.53099 -0.34645 -0.36508 0.22132 -0.34528 -0.45222 0.07438 0.21214 -0.05561 0.44479 -0.25175 0.28481 -0.43982 1.01962 0.85321 -0.72210 -2.06058 0.49446 1.19585 -0.90920 -0.49612 0.25790 1.84492 1.58843 1.18276 -1.33703 1.46251 0.05437 0.32380 1.11309 -0.12680 -1.40309 -0.07478 0.05978 -0.07173 -0.06567 -0.08272 0.02582 -0.01065 -0.00245 0.02910 -0.01961 0.02537 0.00970 0.00004 -0.04446 -0.04109 0.00554 -0.00520 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15934 0.83113 0.83117 0.79337 0.97745 0.93899 1.15142 0.28313 0.17413 0.48171 1.17428 0.81393 0.71619 0.70137 0.85634 0.87477 0.90960 0.05905 0.08030 0.16394 1.17428 0.81417 0.72173 0.65321 0.92830 0.84686 0.88448 0.18447 0.09708 0.13248 1.17429 0.81416 0.72245 0.64588 0.87308 0.90451 0.88508 0.10237 0.20721 0.13409 1.17437 0.81405 0.72446 0.66341 0.84222 0.85796 0.88539 0.07236 0.09886 0.13289 1.17439 0.81377 0.75020 0.46500 0.86483 0.90916 0.80802 -0.05272 -0.08700 0.09591 1.17437 0.81379 0.75144 0.45218 0.87345 0.90023 0.81473 -0.05934 -0.11046 0.07733 1.17444 0.81391 0.75635 0.40975 0.89996 0.78022 0.88739 -0.13243 0.13637 -0.18377 1.17437 0.81399 0.75202 0.54869 0.88369 0.91270 0.82132 0.17941 0.05582 0.24802 1.17438 0.81400 0.75043 0.55638 0.87558 0.91541 0.82676 0.20309 0.06003 0.23168 1.17438 0.81405 0.75035 0.55451 0.91659 0.78929 0.90892 0.04695 0.25199 0.22746 1.17438 0.81400 0.75171 0.55576 0.93638 0.78538 0.89281 0.12659 0.21533 0.12841 1.17441 0.81414 0.75389 0.53472 0.86618 0.92845 0.81189 0.05651 0.15569 0.15491 1.17441 0.81414 0.75282 0.53999 0.87699 0.91456 0.81582 0.14536 0.06129 0.16157 1.17442 0.81414 0.75465 0.52548 0.93053 0.77765 0.89511 0.11295 0.21315 0.03477 1.17442 0.81412 0.75486 0.52768 0.91435 0.77946 0.90961 -0.03670 0.23987 0.16569 1.17442 0.81417 0.75423 0.53581 0.93095 0.78188 0.89090 0.10916 0.21622 0.03978 0.51408 0.26586 0.50925 0.25337 0.51532 0.27177 0.51365 0.26262 0.51434 0.28319 0.51720 0.26963 0.51629 0.23873 0.51670 0.24305 0.50326 0.23360 0.50077 0.21262 0.51694 0.25022 0.51545 0.23219 0.51631 0.25678 0.51638 0.25808 0.51655 0.26092 0.51647 0.26087 0.51618 0.25774 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.621814 -0.349760 -0.437054 -0.463128 -0.265961 0.258449 0.312298 0.457816 -0.390029 -0.407743 -0.434483 -0.380743 -0.250799 -0.256940 -0.232855 -0.243356 -0.247525 0.220054 0.237380 0.212913 0.223727 0.202465 0.213170 0.244987 0.240254 0.263147 0.286608 0.232845 0.252359 0.226906 0.225538 0.222535 0.222660 0.226077 0.00000 -3.57292791e-01 -1.74196216e-01 -2.96378099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9081 -0.4428 -0.7533 1.2603 -89.9987 -96.7804 -98.2088 1.5501 5.5877 1.0542 4.9972 -1.7844 -3.2128 1.5501 5.5877 1.0542 0.4646 14.5280 4.5929 -26.6985 -2.7537 -16.0685 16.3674 7.5926 -0.8872 -13.6318 -3234.0624 -1322.8487 -549.8637 63.9570 40.1964 14.5942 61.5791 -8.9455 5.0647 -803.2050 -678.9008 -342.3754 -28.5506 19.4564 11.6160 0 -673.7296615 5.34E-9 3.246E-5 3.7153217,-1.326689,-2.3886327,1.1524958,4.1543134,0.7837642 C01 [X(C16H17N1)] -0.3572928 -0.1741962 -0.2963781 @ 0.000020158 -0.000003940 -0.000012638 0.000028822 -0.000117471 0.000016732 -0.000064621 0.000075650 -0.000067630 0.000066848 0.000022568 0.000046445 -0.000029257 -0.000046436 -0.000020129 -0.000047967 0.000018668 -0.000072730 0.000019323 -0.000007719 0.000054690 0.000027789 0.000001164 0.000144564 -0.000017970 0.000034708 -0.000009855 -0.000003849 0.000028629 0.000021355 -0.000033262 0.000011188 -0.000051329 0.000047494 0.000002184 -0.000085487 0.000031729 -0.000009568 0.000045864 -0.000025263 -0.000030835 -0.000048676 0.000009743 0.000023787 -0.000028854 -0.000050523 0.000012954 -0.000015334 0.000013382 -0.000006220 0.000030294 -0.000013722 -0.000017044 0.000006236 0.000007301 0.000000573 0.000019706 0.000023275 -0.000003604 0.000007497 0.000005021 -0.000002366 -0.000006549 -0.000010100 -0.000012912 0.000001877 -0.000007955 0.000021988 -0.000002741 0.000009661 -0.000002974 -0.000004903 -0.000006683 -0.000012099 -0.000002737 0.000011588 0.000000660 -0.000002695 0.000015652 -0.000006163 0.000012988 0.000001534 0.000005916 0.000013279 -0.000012855 0.000017078 0.000009439 -0.000000922 -0.000000650 -0.000000662 -0.000012791 -0.000010337 0.000011965 0.000001666 0.000006870 -0.000001366 -0.000007112 -0.000002156 -0.000006909 0.000003864 0.000007911 -0.000001711 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000104177 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19096.inp" -scrdir="/scratch/" chk=000104177-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000252 0.000060 0.045655 0.011131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.717673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1143.7301831994 204 476 204 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.829930 0.000000 3.048470 1.559486 0.000000 2.474369 2.556610 1.539623 0.000000 1.489094 3.055725 2.526581 1.545717 0.000000 3.421420 1.531950 2.555263 2.905950 2.585797 0.000000 2.450712 2.586643 2.896610 2.546966 1.530937 1.421717 0.000000 5.089481 1.539611 2.549926 3.239128 4.029353 2.559393 3.593426 0.000000 4.601932 2.543620 3.862249 4.316110 3.870179 1.419276 2.444831 3.205651 0.000000 3.157625 3.876483 4.309416 3.840208 2.534559 2.452694 1.419340 4.773083 2.800874 0.000000 6.175973 2.550962 3.283493 4.233513 5.253324 3.828803 4.937748 1.420112 4.327972 6.151696 0.000000 5.523803 2.595984 3.487240 3.596221 4.206319 2.978160 3.714390 1.417875 3.469790 4.658792 2.435881 0.000000 5.014637 3.855616 5.011439 5.188776 4.371238 2.469053 2.841714 4.498765 1.409549 2.437626 5.680807 4.481608 0.000000 4.417920 4.382965 5.195226 4.998481 3.847927 2.851910 2.467444 5.154433 2.441452 1.409886 6.476265 4.996550 1.415299 0.000000 7.391320 3.862032 4.534086 5.257172 6.339333 4.995078 6.044688 2.466544 5.370066 7.183285 1.411816 2.821824 6.633685 7.450581 0.000000 6.854405 3.891256 4.682920 4.756279 5.500382 4.375911 5.092191 2.462666 4.705172 5.952412 2.814852 1.414216 5.639674 6.205664 2.441182 0.000000 7.690545 4.393329 5.118972 5.481296 6.448530 5.221848 6.114266 2.855114 5.533328 7.104072 2.448833 2.453208 6.622123 7.339870 1.414974 1.413188 0.000000 4.393678 1.109346 2.163188 3.474846 3.914063 2.146721 3.348777 2.140290 2.725766 4.523069 2.649637 3.398719 4.088513 4.829721 4.037803 4.565447 4.826901 0.000000 2.634372 2.190221 1.106231 2.152700 2.692759 2.898073 3.103881 3.480185 4.125107 4.411067 4.125613 4.492149 5.179463 5.300854 5.453439 5.735851 6.145834 2.392569 0.000000 3.983017 2.190910 1.105299 2.191535 3.494630 3.497210 3.960657 2.658500 4.707477 5.379564 2.923569 3.700371 5.951075 6.234784 4.066133 4.655528 4.812723 2.577983 1.792017 0.000000 3.425563 2.780418 2.188591 1.107425 2.184706 3.143183 2.898909 2.918508 4.442644 4.097001 3.942432 2.899516 5.308950 5.167837 4.732406 3.901888 4.719501 3.830605 3.081660 2.575408 0.000000 2.636685 3.518891 2.185369 1.107282 2.177405 3.969190 3.490476 4.157488 5.387117 4.685145 4.960722 4.538406 6.228404 5.937088 5.920389 5.568801 6.189525 4.319808 2.527043 2.493044 1.782229 0.000000 2.166819 3.961070 3.476284 2.173419 1.117733 3.373960 2.149232 4.682743 4.532719 2.685003 5.953562 4.544834 4.817168 4.059659 6.890691 5.713991 6.792540 4.909648 3.757430 4.333630 2.413453 2.574514 0.000000 5.465160 2.715749 4.212528 4.938220 4.752708 2.171284 3.434649 3.097059 1.097149 3.897942 3.930996 3.526194 2.173307 3.435441 4.908155 4.590514 5.193942 2.570576 4.511482 4.873523 5.009676 6.002246 5.477919 0.000000 3.144396 4.757633 4.925339 4.177420 2.706808 3.442798 2.174772 5.646388 3.899000 1.098268 7.037234 5.444809 3.433353 2.173785 8.041001 6.688999 7.895621 5.463582 4.971292 5.986159 4.450847 4.837624 2.491981 4.995983 0.000000 1.025976 4.607520 3.567097 2.798766 2.121357 4.365175 3.371733 5.774984 5.597980 4.025921 6.787545 6.182133 6.013220 5.343445 7.953930 7.442457 8.247211 5.193249 3.148662 4.328122 3.732612 2.539448 2.467836 6.446792 3.818720 0.000000 1.024831 4.329864 3.825924 3.378899 2.125326 3.615666 2.564646 5.663493 4.559369 2.834578 6.808722 6.060310 4.717622 3.980795 8.054908 7.431950 8.332049 4.789376 3.326554 4.829647 4.256062 3.649616 2.646759 5.486766 2.715543 1.705756 0.000000 6.249665 2.731072 3.281184 4.520490 5.560047 4.151373 5.302621 2.178287 4.660124 6.567296 1.097963 3.431438 6.064011 6.900369 2.175175 3.912804 3.441225 2.437638 3.894419 2.784935 4.472825 5.144504 6.394892 4.190820 7.466206 6.841740 6.874839 0.000000 5.059620 2.810730 3.648405 3.414711 3.657303 2.633019 3.051459 2.177219 3.123852 3.796293 3.431335 1.095744 3.874176 4.165920 3.917379 2.176218 3.442427 3.745079 4.570986 4.125409 2.719426 4.413060 3.829677 3.481484 4.516165 5.744068 5.497935 4.339877 0.000000 6.069904 4.720083 5.985477 6.252501 5.466977 3.457826 3.937497 5.226418 2.176617 3.434598 6.287793 5.174985 1.095820 2.183584 7.148278 6.191357 7.111882 4.804352 6.141552 6.875058 6.332822 7.303671 5.891294 2.503092 4.343894 7.073826 5.712268 6.657053 4.636802 0.000000 5.179435 5.478645 6.258236 5.968798 4.713662 3.947664 3.458372 6.210536 3.437835 2.179399 7.532830 5.953129 2.184597 1.095789 8.459240 7.087005 8.269240 5.904699 6.324279 7.308858 6.119111 6.856854 4.765639 4.345067 2.506685 6.041281 4.607557 7.976469 5.063900 2.522064 0.000000 8.261878 4.727095 5.299785 6.135269 7.293933 5.953405 7.044760 3.455601 6.291984 8.213437 2.176649 3.918012 7.583911 8.462009 1.096230 3.436884 2.181036 4.731105 6.140354 4.681311 5.669091 6.705830 7.886486 5.730242 9.083788 8.790013 8.947623 2.501018 5.013526 8.046544 9.476922 0.000000 7.392147 4.770200 5.525351 5.357973 5.959770 5.012397 5.545438 3.451134 5.261240 6.220046 3.911099 2.176572 5.984867 6.431082 3.436527 1.096271 2.178364 5.520359 6.582658 5.573330 4.400683 6.145535 5.982471 5.242495 6.860872 7.952518 7.930390 5.009051 2.500008 6.484526 7.201119 4.345920 0.000000 8.731622 5.489101 6.172886 6.472226 7.459751 6.288411 7.148700 3.950997 6.537746 8.087984 3.443358 3.447310 7.564871 8.286599 2.183516 2.182476 1.095886 5.900209 7.208286 5.803664 5.647382 7.122266 7.730898 6.161576 8.851826 9.255546 9.385725 4.347443 4.347953 7.988316 9.172308 2.516647 2.514070 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,3,4,8,2,6,7,5,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;s2;s5s6;s2;s6;s7;s8;s8;s9;s10s13;s11;s12;s15s16;s2;s3;s3;s4;s4;s5;s9;s10;s1;s1;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7907490 0.3461655 0.2828432 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= 9316 NPrTT= 47379 LenC2= 8674 LenP2D= 29117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.452986968454 -673.545792950880 -0.092805982426 -673.722190888328 -0.176397937448 -673.724659370711 -0.002468482382 -673.729065720689 -0.004406349978 -673.729633838781 -0.000568118092 -673.729662759431 -0.000028920650 -673.729666004515 -0.000003245084 -673.729649415276 0.000016589239 -673.729649699037 -0.000000283761 -673.729649689143 0.000000009894 -673.729649888822 -0.000000199680 -673.729649898421 -0.000000009599 -673.729649898737 -0.000000000316 -673.729649898841 -0.000000000103 -673.729649898809 0.000000000032 -673.729649899 16 6.700910895753e+02 -3.851840195422e+03 1.364289272749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941940. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 3.36D+02 7.06D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 5.33D+01 1.26D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 2.10D-01 4.75D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 4.56D-05 5.44D-04. 62 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 1.03D-08 1.18D-05. 4 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 1.03D-12 6.64D-08. 3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 7.92D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 477 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.855 5.885 160.388 11.972 5.983 135.787 356.961 12.175 286.056 40.968 20.865 276.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2547.100S 2017-07-28T22:50:07.000+02:00 -13.96893 -9.92856 -9.90810 -9.90798 -9.90651 -9.90586 -9.90199 -9.90140 -9.90091 -9.90073 -9.89984 -9.89935 -9.89774 -9.89738 -9.89544 -9.88366 -9.88116 -0.80780 -0.77689 -0.76523 -0.72664 -0.68608 -0.66881 -0.66521 -0.66305 -0.62678 -0.56481 -0.54865 -0.54160 -0.53329 -0.51879 -0.47978 -0.45586 -0.44796 -0.42957 -0.41896 -0.41532 -0.40356 -0.40043 -0.38426 -0.37733 -0.36800 -0.36452 -0.35286 -0.35049 -0.33456 -0.32472 -0.31606 -0.31220 -0.30408 -0.30072 -0.29313 -0.27618 -0.27175 -0.26495 -0.22370 -0.21789 -0.21550 -0.20660 -0.17276 -0.04000 -0.03480 -0.02918 -0.02649 0.07603 0.08843 0.09521 0.10155 0.10565 0.11437 0.11463 0.12607 0.13146 0.13430 0.13765 0.14156 0.14232 0.15133 0.15435 0.16147 0.16335 0.17757 0.18679 0.18985 0.19665 0.20355 0.21576 0.21656 0.22388 0.22934 0.23112 0.24429 0.24905 0.25458 0.26075 0.27758 0.28643 0.29093 0.29592 0.30820 0.31133 0.31825 0.33614 0.33995 0.34222 0.34649 0.36054 0.36371 0.37133 0.37206 0.37538 0.38110 0.38986 0.39340 0.39986 0.40526 0.40993 0.41421 0.42122 0.42394 0.43249 0.43969 0.44423 0.45340 0.46850 0.47674 0.48600 0.49325 0.50355 0.51655 0.52707 0.53530 0.54528 0.55953 0.55983 0.57425 0.57898 0.59957 0.60349 0.61273 0.62818 0.63772 0.64769 0.66275 0.68490 0.69697 0.71384 0.73440 0.75274 0.76457 0.78589 0.80195 0.83549 0.87127 0.90864 0.91749 0.92656 0.93753 0.95732 0.96547 0.97869 0.98983 0.99498 1.00900 1.01480 1.04580 1.05084 1.06846 1.07936 1.10233 1.11834 1.13820 1.18095 1.18949 1.19144 1.21227 1.22251 1.24851 1.26844 1.29125 1.35102 1.37422 1.41382 1.45232 1.49269 1.49813 1.54573 22.30774 22.39148 22.54095 22.55973 22.57002 22.58881 22.60501 22.64310 22.67090 22.68502 22.69815 22.70745 22.72276 22.74460 22.78894 22.80396 31.49202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.621755 -0.349865 -0.436982 -0.463075 -0.266132 0.258398 0.312429 0.457784 -0.389983 -0.407716 -0.434525 -0.380699 -0.250793 -0.256997 -0.232838 -0.243329 -0.247540 0.220086 0.237380 0.212908 0.223726 0.202471 0.213184 0.244978 0.240231 0.263146 0.286608 0.232863 0.252334 0.226889 0.225552 0.222524 0.222654 0.226082 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 N C C C C C C C C C C C C C C C C -0.072001 -0.129779 0.013306 -0.036877 -0.052948 0.258398 0.312429 0.457784 -0.145005 -0.167485 -0.201662 -0.128365 -0.023904 -0.031444 -0.010315 -0.020675 -0.021458 0.00000 3.60688183e-01 -1.58901395e-01 3.00876119e-01 2.09854553e+02 5.88493550e+00 1.60387834e+02 1.19717344e+01 5.98294167e+00 1.35787035e+02 -7.5606 -2.8424 -0.0006 -0.0004 -0.0003 9.2704 44.1252 51.2053 64.9867 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 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 43.9337 50.9997 64.9285 106.0476 125.8216 201.1689 211.4238 232.9243 254.5980 298.1395 339.6525 366.7776 375.4959 404.9044 431.3051 472.2622 508.4678 537.7173 549.3534 571.2942 584.2658 616.3188 642.3535 685.1458 708.0498 711.1567 757.0596 768.2038 792.2424 806.5957 825.0914 854.9448 871.4252 884.9881 902.7360 927.2328 954.8771 977.3938 980.3493 988.3123 990.0468 993.0395 997.0425 1027.3800 1036.5243 1072.2268 1079.2541 1084.2288 1113.7744 1142.4972 1159.8088 1169.7602 1170.8994 1174.9552 1189.0886 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