Gaussian 09 GINC-KIMIK2023 CBGUSER 000133621 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:16,10,18,17,15,14,13,12,6,7,5,11,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.2/rA:34OONN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s3s4s6;s1;s3;s2s9;s3;s4s12;s9;s11;s10;s14;s15s17;s5;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14228.inp" -scrdir="/scratch/" chk=000133621.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 000133621 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 5 9 7 11 8 10 12 8 13 6 7 19 8 20 21 22 23 11 14 16 24 25 15 13 26 27 17 28 18 29 30 31 32 18 33 34 1.4343 1.37 1.4311 1.37 1.3522 1.4438 1.3664 1.2979 1.3724 1.5216 1.523 1.0994 1.506 1.0951 1.0982 1.095 1.0976 1.3965 1.3952 1.519 1.0938 1.0963 1.3951 1.3751 1.0812 1.0803 1.395 1.0867 1.395 1.0866 1.0953 1.0945 1.0946 1.3952 1.0862 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 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 7 8 8 10 8 1 1 1 6 6 7 5 5 5 8 8 20 2 2 2 5 5 22 3 3 4 1 1 11 3 3 3 16 16 24 2 2 9 3 3 13 4 4 12 9 9 17 11 11 18 10 10 10 30 30 31 14 14 18 15 15 17 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 11 10 12 12 13 6 7 19 7 19 19 8 20 21 20 21 21 5 22 23 22 23 23 4 6 6 11 14 14 16 24 25 24 25 25 9 15 15 13 26 26 12 27 27 17 28 28 18 29 29 30 31 32 31 32 32 18 33 33 17 34 34 112.1157 111.9496 127.9306 106.4213 125.648 103.7328 107.7303 109.7149 107.6926 111.3429 110.6813 109.5891 111.8157 110.9822 109.9115 110.0409 107.6767 106.2061 110.2141 107.2493 108.4797 110.811 111.8796 108.0537 113.8474 121.187 124.9655 122.8207 117.1111 120.0663 112.2428 109.1832 107.4804 111.0506 109.8765 106.7983 122.8224 117.1252 120.0508 104.8329 122.7205 132.4466 111.1655 121.2971 127.5374 119.8219 120.5408 119.6338 119.8331 120.545 119.6184 111.0743 110.235 111.5713 108.0709 107.6265 108.1295 120.1036 119.9524 119.9435 120.095 119.9593 119.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 11 11 11 7 7 10 10 12 12 8 8 8 12 12 12 8 8 10 10 13 13 8 8 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 20 20 21 21 1 1 14 14 1 1 11 11 3 3 3 24 24 24 25 25 25 2 2 9 9 3 3 26 26 9 9 28 28 11 11 29 29 14 14 33 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 9 9 7 7 7 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 8 8 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 6 7 19 11 14 5 22 23 9 15 4 6 4 6 16 24 25 16 24 25 13 26 13 26 3 6 12 27 8 20 21 8 20 21 8 20 21 2 22 23 2 22 23 2 22 23 3 4 3 4 3 4 2 15 2 15 17 28 17 28 30 31 32 30 31 32 30 31 32 18 29 18 29 4 27 4 27 18 33 18 33 17 34 17 34 15 34 15 34 -167.7185 -46.3553 72.8633 15.838 -164.6643 -46.4859 -167.2005 76.3177 15.6771 -164.7822 -179.9799 0.033 -0.0116 -179.9987 -90.0491 33.5354 149.0267 89.9883 -146.4272 -30.9359 -0.0174 179.9232 179.9518 -0.1076 0.035 -179.9785 -0.046 -179.9921 -77.0802 159.6314 42.4484 162.5771 39.2887 -77.8943 40.419 -82.8694 159.9476 64.1847 -177.2607 -56.603 -176.6494 -58.0947 62.563 -53.862 64.6926 -174.6496 -90.0139 90.0005 33.8055 -146.1801 149.1498 -30.8359 1.1319 -178.3958 -178.3514 2.1208 179.0266 -0.2875 -1.4611 179.2248 -59.8808 -179.6392 60.2055 177.5857 57.8273 -62.328 59.6532 -60.1053 179.7395 178.9873 -0.3264 -1.4586 179.2277 0.0398 179.9818 -179.8924 0.0496 0.1468 -179.594 179.4671 -0.2737 0.1446 -179.5973 179.4647 -0.2772 0.5118 -179.7463 -179.7474 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 204 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= 9870 NPrTT= 50512 LenC2= 8814 LenP2D= 28875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.52D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00344 0.00513 0.00575 0.01049 0.01260 0.01726 0.01773 0.02047 0.02128 0.02133 0.02152 0.02153 0.02154 0.02154 0.02155 0.02158 0.02230 0.02310 0.03696 0.04251 0.04276 0.04565 0.04866 0.05292 0.05429 0.05552 0.05556 0.05640 0.05711 0.06001 0.08120 0.09659 0.09930 0.11303 0.11597 0.12927 0.13070 0.15493 0.15973 0.15992 0.15999 0.16000 0.16008 0.16014 0.16028 0.16062 0.16232 0.18489 0.21106 0.21689 0.21999 0.22137 0.22850 0.23571 0.24477 0.24619 0.24957 0.25847 0.28872 0.29353 0.30535 0.30749 0.33385 0.33857 0.33920 0.34053 0.34125 0.34231 0.34242 0.34296 0.34340 0.34384 0.34645 0.35201 0.35223 0.35254 0.35284 0.35604 0.35913 0.36139 0.39226 0.39410 0.41179 0.42314 0.45468 0.45780 0.46446 0.46601 0.46763 0.48802 0.49285 0.50223 0.53098 0.54197 0.64990 RFO step: Lambda=-1.19554431D-07. 1 2 3 0.00158239 0.00000144 0.00000000 0.00000087 0.00000027 0.00000027 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 2.79956 2.67411 2.79057 2.67889 2.65245 2.79010 2.65263 2.55505 2.65058 2.91377 2.90624 2.09820 2.84110 2.09573 2.08537 2.08295 2.09434 2.68707 2.66395 2.91718 2.08533 2.08799 2.66270 2.63597 2.05475 2.05490 2.66745 2.06826 2.66785 2.06852 2.08574 2.08831 2.08711 2.67730 2.06905 2.06904 1.98358 1.97280 2.23073 1.86744 2.17861 1.84695 1.86967 1.90141 1.88074 1.96417 1.94895 1.89653 2.00888 1.88652 1.89217 1.93680 1.85633 1.87862 1.92614 1.83556 1.91411 1.94990 1.91795 1.91861 1.93480 2.17582 2.17257 2.13251 2.05716 2.09351 1.96647 1.89362 1.89051 1.92181 1.92372 1.86449 2.12617 2.05985 2.09717 1.84941 2.12758 2.30617 1.92617 2.11441 2.24258 2.09160 2.06546 2.12610 2.09067 2.06899 2.12347 1.93514 1.92377 1.93947 1.89049 1.88301 1.89041 2.09718 2.08725 2.09873 2.09592 2.08805 2.09918 -2.93521 -0.80606 1.24857 0.27295 -2.87303 -0.81949 -2.92503 1.29585 0.27239 -2.87014 3.02523 -0.11610 0.00154 -3.13978 -1.60813 0.52442 2.54227 1.39599 -2.75465 -0.73679 -0.00318 -3.13776 -3.03132 0.11728 0.00077 -3.14110 -0.00285 3.13340 -1.10890 2.99847 0.96685 3.08493 0.90911 -1.12250 0.94645 -1.22936 3.02221 1.10314 3.13878 -1.00992 -3.10919 -1.07355 1.06094 -0.94147 1.09417 -3.05453 -1.27621 1.86569 0.87306 -2.26823 2.91138 -0.22990 0.01979 -3.12086 -3.11733 0.02521 3.13090 -0.00358 -0.01497 3.13373 -1.03908 -3.13226 1.05504 3.12753 1.03435 -1.06154 1.07488 -1.01830 -3.11419 3.12863 -0.00213 -0.01388 3.13855 0.00378 -3.13197 3.13734 0.00159 -0.00638 -3.14148 3.12785 -0.00725 -0.00751 -3.14016 3.12290 -0.00975 0.01773 -3.13286 -3.13040 0.00220 0.00008 -0.00003 0.00004 -0.00006 -0.00009 -0.00003 -0.00003 -0.00008 -0.00003 -0.00003 -0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00006 0.00024 0.00008 -0.00002 -0.00007 -0.00017 -0.00009 -0.00008 0.00004 -0.00020 -0.00012 0.00003 -0.00002 0.00002 -0.00002 -0.00006 -0.00014 0.00004 0.00001 -0.00008 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00014 -0.00015 0.00006 0.00007 -0.00008 0.00015 -0.00022 0.00005 -0.00020 -0.00017 0.00038 0.00016 0.00035 0.00025 -0.00042 0.00008 -0.00024 -0.00005 0.00001 -0.00009 -0.00014 -0.00002 0.00020 0.00002 -0.00013 0.00028 -0.00015 0.00006 -0.00006 0.00000 -0.00006 0.00006 0.00002 -0.00005 -0.00004 0.00007 0.00010 -0.00014 0.00004 0.00004 0.00003 -0.00007 -0.00012 0.00005 0.00007 -0.00002 0.00006 -0.00004 -0.00004 0.00006 -0.00003 0.00003 0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00023 -0.00008 0.00002 0.00013 0.00008 -0.00008 -0.00001 0.00008 0.00016 0.00011 0.00030 0.00104 -0.00015 0.00059 -0.00143 -0.00148 -0.00135 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-0.00001 0.00004 -0.00002 -0.00002 0.00005 -0.00003 0.00026 0.00001 0.00003 0.00005 -0.00001 -0.00008 -0.00009 0.00007 0.00016 0.00011 0.00052 0.00147 -0.00038 0.00058 -0.00323 -0.00341 -0.00331 -0.00218 -0.00236 -0.00226 0.00023 -0.00019 -0.00064 -0.00106 0.00035 -0.00059 -0.00020 -0.00038 -0.00065 -0.00103 -0.00099 -0.00053 -0.00091 -0.00086 -0.00078 -0.00116 -0.00111 0.00002 0.00009 0.00010 -0.00023 -0.00016 -0.00015 0.00017 0.00025 0.00025 0.00052 0.00160 0.00109 0.00217 0.00077 0.00185 -0.00024 -0.00019 -0.00017 -0.00012 0.00013 0.00007 0.00007 0.00001 0.00017 0.00021 0.00022 0.00036 0.00039 0.00040 0.00033 0.00037 0.00038 0.00013 0.00009 0.00008 0.00004 -0.00002 0.00017 0.00046 0.00065 0.00002 0.00004 0.00009 0.00011 0.00002 0.00005 0.00006 0.00009 -0.00007 -0.00010 -0.00008 -0.00012 2.79991 2.67410 2.79083 2.67887 2.65228 2.79001 2.65247 2.55490 2.65048 2.91371 2.90597 2.09810 2.84120 2.09567 2.08543 2.08295 2.09428 2.68694 2.66403 2.91720 2.08525 2.08800 2.66279 2.63605 2.05473 2.05489 2.66742 2.06823 2.66781 2.06849 2.08573 2.08829 2.08710 2.67733 2.06904 2.06904 1.98344 1.97267 2.23081 1.86748 2.17859 1.84710 1.86952 1.90147 1.88054 1.96400 1.94931 1.89661 2.00920 1.88679 1.89200 1.93675 1.85600 1.87854 1.92616 1.83562 1.91393 1.94987 1.91815 1.91852 1.93474 2.17611 2.17233 2.13259 2.05711 2.09348 1.96648 1.89353 1.89064 1.92171 1.92371 1.86457 2.12628 2.05973 2.09718 1.84946 2.12769 2.30601 1.92599 2.11457 2.24261 2.09164 2.06557 2.12595 2.09070 2.06907 2.12336 1.93520 1.92382 1.93947 1.89040 1.88301 1.89038 2.09717 2.08729 2.09871 2.09590 2.08810 2.09915 -2.93494 -0.80605 1.24859 0.27301 -2.87303 -0.81957 -2.92512 1.29592 0.27255 -2.87002 3.02575 -0.11462 0.00116 -3.13921 -1.61136 0.52101 2.53896 1.39381 -2.75701 -0.73905 -0.00295 -3.13795 -3.03196 0.11623 0.00112 3.14149 -0.00306 3.13302 -1.10955 2.99744 0.96587 3.08440 0.90820 -1.12337 0.94568 -1.23052 3.02109 1.10316 3.13887 -1.00982 -3.10942 -1.07370 1.06079 -0.94130 1.09442 -3.05428 -1.27569 1.86729 0.87415 -2.26606 2.91216 -0.22805 0.01955 -3.12104 -3.11750 0.02509 3.13104 -0.00351 -0.01490 3.13373 -1.03891 -3.13205 1.05525 3.12788 1.03474 -1.06114 1.07521 -1.01793 -3.11381 3.12875 -0.00204 -0.01380 3.13859 0.00375 -3.13181 3.13780 0.00224 -0.00635 -3.14144 3.12794 -0.00714 -0.00749 -3.14011 3.12295 -0.00966 0.01766 -3.13296 -3.13048 0.00208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000018 0.007626 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.394814e-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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 5 9 7 11 8 10 12 8 13 6 7 19 8 20 21 22 23 11 14 16 24 25 15 13 26 27 17 28 18 29 30 31 32 18 33 34 1.4815 1.4151 1.4767 1.4176 1.4036 1.4765 1.4037 1.3521 1.4026 1.5419 1.5379 1.1103 1.5034 1.109 1.1035 1.1022 1.1083 1.4219 1.4097 1.5437 1.1035 1.1049 1.409 1.3949 1.0873 1.0874 1.4116 1.0945 1.4118 1.0946 1.1037 1.1051 1.1045 1.4168 1.0949 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 10 8 1 1 1 6 6 7 5 5 5 8 8 20 2 2 2 5 5 22 3 3 4 1 1 11 3 3 3 16 16 24 2 2 9 3 3 13 4 4 12 9 9 17 11 11 18 10 10 10 30 30 31 14 14 18 15 15 17 1 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 9 11 10 12 12 13 6 7 19 7 19 19 8 20 21 20 21 21 5 22 23 22 23 23 4 6 6 11 14 14 16 24 25 24 25 25 9 15 15 13 26 26 12 27 27 17 28 28 18 29 29 30 31 32 31 32 32 18 33 33 17 34 34 113.6508 113.0333 127.8116 106.9963 124.8251 105.8223 107.1243 108.9427 107.7582 112.5384 111.6668 108.6632 115.1002 108.0895 108.4131 110.9707 106.3597 107.637 110.3597 105.1696 109.6702 111.7211 109.8903 109.9285 110.8558 124.6653 124.4789 122.1839 117.8663 119.9493 112.6702 108.4966 108.3183 110.1115 110.2212 106.8277 121.8206 118.0205 120.1589 105.9636 121.9013 132.1336 110.3616 121.147 128.4906 119.84 118.3423 121.8164 119.7868 118.5445 121.6657 110.8751 110.2238 111.1235 108.3171 107.8883 108.3127 120.1598 119.5905 120.2486 120.0873 119.6365 120.2742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 9 9 9 5 5 11 11 11 7 7 10 10 12 12 8 8 8 12 12 12 8 8 10 10 13 13 8 8 1 1 1 7 7 7 19 19 19 1 1 1 6 6 6 19 19 19 5 5 20 20 21 21 1 1 14 14 1 1 11 11 3 3 3 24 24 24 25 25 25 2 2 9 9 3 3 26 26 9 9 28 28 11 11 29 29 14 14 33 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 5 5 5 9 9 7 7 7 11 11 8 8 8 8 10 10 10 10 10 10 12 12 12 12 8 8 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 6 7 19 11 14 5 22 23 9 15 4 6 4 6 16 24 25 16 24 25 13 26 13 26 3 6 12 27 8 20 21 8 20 21 8 20 21 2 22 23 2 22 23 2 22 23 3 4 3 4 3 4 2 15 2 15 17 28 17 28 30 31 32 30 31 32 30 31 32 18 29 18 29 4 27 4 27 18 33 18 33 17 34 17 34 15 34 15 -168.175 -46.1836 71.5376 15.6389 -164.6124 -46.9535 -167.5917 74.2469 15.6066 -164.4466 173.3327 -6.6518 0.0882 -179.8962 -92.139 30.047 145.6614 79.9844 -157.8296 -42.2152 -0.1824 -179.7805 -173.6819 6.7199 0.0438 180.0283 -0.1634 179.5305 -63.5352 171.7998 55.3967 176.7533 52.0883 -64.3148 54.2277 -70.4373 173.1596 63.2054 179.839 -57.8641 -178.1433 -61.5096 60.7873 -53.9423 62.6914 -175.0117 -73.1216 106.896 50.0225 -129.9598 166.8099 -13.1724 1.1337 -178.812 -178.6099 1.4444 179.3875 -0.2051 -0.8579 179.5495 -59.5347 -179.4651 60.4492 179.1942 59.2638 -60.8219 61.586 -58.3444 -178.43 179.2572 -0.1218 -0.7951 179.8259 0.2164 -179.4489 179.7564 0.0911 -0.3653 -179.9934 179.2127 -0.4154 -0.4301 -179.918 178.9289 -0.5589 1.0157 -179.4998 -179.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.16199999999986 AuxInfo=1/0/N:16,10,18,17,15,14,13,12,6,7,5,11,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.2/rA:34OONN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s3s4s6;s1;s3;s2s9;s3;s4s12;s9;s11;s10;s14;s15s17;s5;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.881665 0.000000 4.116892 5.511954 0.000000 3.325771 5.724431 2.220839 0.000000 1.434256 2.423602 3.319122 3.324536 0.000000 2.387830 3.771470 2.491050 2.488524 1.521639 0.000000 2.418774 1.431091 4.526991 4.747987 1.523023 2.514335 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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AuxInfo=1/0/N:16,10,18,17,15,14,13,12,6,7,5,11,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.2/rA:34OONN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s3s4s6;s1;s3;s2s9;s3;s4s12;s9;s11;s10;s14;s15s17;s5;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923216 0.000000 3.898864 5.669257 0.000000 3.486118 5.982662 2.269258 0.000000 1.481466 2.475097 3.329201 3.555289 0.000000 2.432570 3.856158 2.575079 2.527840 1.541903 0.000000 2.457466 1.476707 4.711440 4.890101 1.537915 2.561350 0.000000 2.997144 5.043130 1.403614 1.352075 2.569935 1.503446 3.924427 0.000000 1.415079 2.481362 5.129921 4.858499 2.424700 3.722406 2.771192 4.373101 0.000000 4.552848 5.593855 1.476460 3.697237 3.624537 3.167758 4.766795 2.586712 5.593769 0.000000 2.483516 1.417606 5.876504 5.926268 2.792758 4.270237 2.414212 5.208878 1.421937 6.032272 0.000000 4.748544 6.888246 1.403713 2.296653 4.508785 3.711469 5.966229 2.256635 5.975017 2.552934 6.912446 0.000000 4.517775 7.022765 2.234539 1.402628 4.583669 3.658883 6.025755 2.197641 5.807831 3.663102 6.912802 1.394896 0.000000 2.419613 3.760275 5.940516 5.430138 3.711544 4.852053 4.169909 5.225508 1.409703 6.552814 2.451653 6.538716 6.236911 0.000000 3.761799 2.423174 7.176869 7.238469 4.191367 5.678506 3.703041 6.572153 2.453669 7.272164 1.409041 8.163990 8.173357 2.833779 0.000000 5.787345 6.573588 2.513942 4.474749 4.688132 3.917320 5.592744 3.460194 6.893794 1.543706 7.226434 3.322713 4.394445 7.945268 8.500663 0.000000 3.717475 4.239099 7.233001 6.838907 4.851314 6.127362 5.023800 6.586653 2.441308 7.714032 2.822012 7.854356 7.612916 1.411553 2.450661 9.123783 0.000000 4.239282 3.720453 7.770685 7.630375 5.042662 6.473108 4.838959 7.163452 2.824808 8.026160 2.440265 8.578393 8.478387 2.451368 1.411768 9.367598 1.416766 0.000000 2.104982 2.665043 3.097791 3.954677 1.110322 2.207817 2.165840 2.825239 2.762561 3.051698 2.985573 4.322662 4.704985 3.963315 4.261610 4.270045 4.997283 5.115987 0.000000 3.385876 4.091593 2.855161 3.302042 2.160853 1.109012 2.723624 2.164188 4.541573 3.020902 4.818659 4.113477 4.284865 5.780050 6.208132 3.386822 6.980373 7.162056 2.592321 0.000000 2.613528 4.177076 3.414678 2.592294 2.161055 1.103529 2.823990 2.100655 3.882328 4.197593 4.503911 4.330800 3.933076 4.918562 5.884146 4.820247 6.204567 6.613617 3.098122 1.785857 0.000000 3.430868 2.060943 4.856575 5.355522 2.198832 2.849760 1.102250 4.240309 3.815744 4.638028 3.305469 6.206928 6.427036 5.223863 4.476589 5.214797 6.031176 5.723751 2.542056 2.558909 3.242920 0.000000 2.690033 2.123847 5.265751 4.988678 2.180191 2.818782 1.108279 4.241265 3.017944 5.534626 2.798760 6.429924 6.264377 4.294650 3.997960 6.275734 5.151193 5.034167 3.087254 3.064064 2.631269 1.809971 0.000000 4.013702 4.600458 2.105100 4.034103 2.897605 2.798037 3.864208 2.745189 4.913794 1.103509 5.154502 3.400549 4.316903 5.998653 6.373651 2.184547 7.077768 7.236203 2.200600 2.581644 3.896013 3.676592 4.737363 0.000000 5.072850 6.119481 2.103864 4.339078 4.313140 4.098151 5.501001 3.384660 5.972358 1.104919 6.426594 2.744117 4.030462 6.792447 7.555551 2.187003 7.875162 8.210397 3.549812 4.068391 5.137478 5.427490 6.347766 1.773283 0.000000 5.663828 7.679293 2.183084 3.365195 5.391280 4.691359 6.840483 3.292037 6.805636 2.838950 7.703614 1.087328 2.272228 7.314864 8.901048 3.447821 8.572325 9.288363 5.041531 4.987792 5.381408 7.016406 7.389960 3.827849 2.660637 0.000000 5.296239 7.951179 3.299013 2.174310 5.544278 4.634765 6.976335 3.228895 6.533610 4.691305 7.732560 2.239706 1.087407 6.785381 8.945956 5.347168 8.143746 9.126410 5.711569 5.297061 4.757700 7.435894 7.132252 5.388355 4.960841 2.801487 0.000000 2.606643 4.634095 5.741609 4.963217 4.046571 4.916255 4.783155 5.014473 2.156401 6.557466 3.432878 6.120775 5.665165 1.094474 3.927909 7.962585 2.195291 3.454814 4.337985 5.946071 4.915831 5.839576 4.845292 6.174616 6.769490 6.891082 6.074259 0.000000 4.637934 2.614188 7.860982 8.078741 4.808693 6.294319 4.046122 7.304010 3.435749 7.793550 2.158143 8.939253 9.033871 3.928076 1.094615 8.928191 3.453471 2.194029 4.819213 6.669620 6.530428 4.612110 4.369498 6.815467 8.085240 9.653908 9.858566 5.021969 0.000000 6.474226 7.555151 2.788419 4.605569 5.519678 4.614485 6.542717 3.856889 7.647699 2.194424 8.113460 3.117969 4.227747 8.599260 9.398135 1.103726 9.825220 10.181229 5.140116 4.199313 5.426952 6.235747 7.165488 3.104872 2.549173 2.999766 5.037429 8.494975 9.888368 0.000000 6.439639 6.811659 3.461314 5.518185 5.238648 4.684848 5.968021 4.421692 7.414483 2.187163 7.571544 4.297463 5.445565 8.513251 8.769064 1.105087 9.598641 9.709381 4.680100 4.040651 5.637807 5.445402 6.748444 2.522788 2.519314 4.285445 6.399691 8.633967 9.084225 1.790553 0.000000 5.683134 6.379695 2.799482 4.330360 4.498628 3.511904 5.235283 3.317771 6.851660 2.198113 7.143380 3.722923 4.515782 7.987596 8.471766 1.104453 9.197624 9.409817 4.316769 2.780320 4.272134 4.780328 5.781665 2.545985 3.109857 4.085366 5.474026 8.031853 8.872978 1.785188 1.791092 0.000000 4.589999 5.333906 7.969739 7.454047 5.824570 7.022249 6.086673 7.346561 3.431039 8.531793 3.916888 8.449210 8.135488 2.172004 3.443645 9.979643 1.094893 2.183773 5.958593 7.930905 7.058482 7.108504 6.168711 7.971015 8.624756 9.126064 8.551754 2.529321 4.363840 10.619031 10.486334 10.095532 0.000000 5.334095 4.594111 8.823582 8.713824 6.106552 7.553750 5.814160 8.250721 3.919689 9.028588 3.430434 9.619819 9.536855 3.444261 2.172693 10.372885 2.184046 1.094891 6.134533 8.213789 7.690978 6.640841 5.994751 8.219325 9.162926 10.296479 10.164340 4.365414 2.527915 11.198910 10.665235 10.436994 2.520298 0.000000 0.8446656 0.2192907 0.1944001 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= 209 209 209 209 209 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 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= 9870 NPrTT= 50512 LenC2= 8794 LenP2D= 28632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 209 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.664683634140 -801.728737103044 -0.064053468904 -801.893135908901 -0.164398805858 -801.917692594101 -0.024556685200 -801.945545128252 -0.027852534151 -801.946934781661 -0.001389653408 -801.947008800192 -0.000074018531 -801.947029760008 -0.000020959816 -801.947023429703 0.000006330305 -801.947023576907 -0.000000147204 -801.947023883399 -0.000000306492 -801.947024003382 -0.000000119982 -801.947024019738 -0.000000016356 -801.947024020111 -0.000000000373 -801.947024020167 -0.000000000055 -801.947024020154 0.000000000013 -801.947024020 16 7.995982654397e+02 -4.461008656108e+03 1.563573201382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19906023e+00 1.56890639e+00 -5.79426710e-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 8 8 7 7 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 -0.015084301 -0.015948745 0.012460922 -0.000266108 0.028518015 -0.009368134 -0.006841555 0.015972558 -0.016611112 0.004513776 -0.042442923 0.016897409 -0.014279992 0.014477502 0.006112897 -0.009054384 -0.009909165 0.001960929 -0.012785482 0.008443037 0.006782777 0.042802749 0.058508513 0.032266975 0.013252256 -0.015676030 -0.000068725 -0.001738590 0.005692071 -0.007378992 0.020339741 -0.002624980 -0.008849314 -0.022169738 -0.011506691 -0.017640312 -0.016377319 -0.037832284 -0.006423247 0.003980217 -0.010090428 -0.000292500 0.009279901 0.002936140 -0.003164544 -0.004672870 0.005494029 0.002382875 0.003973250 -0.010993889 0.000985693 0.010424217 0.003530763 -0.004796711 -0.001115921 0.003720227 -0.007576057 -0.000981247 0.007403469 -0.000689023 0.003831284 -0.002258380 0.001898065 -0.001960792 0.004566715 -0.002458105 -0.001779956 -0.003898930 0.008617873 0.005293567 0.003957157 -0.000328016 -0.000859945 0.001628393 -0.005765868 -0.002500501 -0.000867271 -0.002445232 -0.001620406 -0.005214027 -0.000472456 -0.006094307 -0.002310292 0.001990539 -0.001505710 0.006529601 -0.000049833 -0.004829027 -0.002738326 -0.000118199 -0.001326017 0.006662085 -0.001923183 0.001781414 0.000679566 0.006235730 0.002748402 -0.005434433 0.000037290 0.005623395 0.001026957 -0.002210413 0.058508513 0.012669109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.969096549564 -801.969124690810 -0.000028141246 -801.969124557569 0.000000133241 -801.969124846738 -0.000000289168 -801.969124861282 -0.000000014545 -801.969124863723 -0.000000002441 -801.969124863892 -0.000000000169 -801.969124863908 -0.000000000015 -801.969124863913 -0.000000000005 -801.969124864 9 7.981153198118e+02 -4.412685927588e+03 1.540453214243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796389 -18.792028 -14.056340 -13.975803 -9.976769 -9.966410 -9.961158 -9.960419 -9.960335 -9.954516 -9.925938 -9.924336 -9.909562 -9.907865 -9.903430 -9.901833 -9.901251 -9.900712 -0.988584 -0.954239 -0.931877 -0.810985 -0.778998 -0.740335 -0.705316 -0.690635 -0.677444 -0.652667 -0.629515 -0.600179 -0.582589 -0.552800 -0.542433 -0.517757 -0.504263 -0.492299 -0.473215 -0.463901 -0.443990 -0.428544 -0.417417 -0.410852 -0.399673 -0.397846 -0.390851 -0.385988 -0.381872 -0.374813 -0.357077 -0.354220 -0.351021 -0.342109 -0.336476 -0.329799 -0.325489 -0.320434 -0.318266 -0.287706 -0.273453 -0.260358 -0.233663 -0.206297 -0.204443 -0.197313 -0.183717 -0.032041 -0.021535 -0.017279 0.022689 0.024079 0.053788 0.064209 0.071015 0.084039 0.087804 0.099258 0.106057 0.111376 0.114213 0.120288 0.136544 0.140989 0.142954 0.145709 0.148196 0.153707 0.154551 0.159514 0.163009 0.174123 0.179623 0.181523 0.189713 0.199503 0.208605 0.213345 0.219860 0.228676 0.232254 0.240187 0.250738 0.254584 0.263865 0.266944 0.275311 0.280391 0.292073 0.297751 0.304501 0.313201 0.325034 0.329244 0.337454 0.344775 0.351921 0.360685 0.361447 0.364296 0.370428 0.372177 0.379981 0.385936 0.388689 0.405691 0.408153 0.411952 0.415425 0.416505 0.423952 0.433207 0.438764 0.446177 0.462433 0.466283 0.481564 0.494657 0.497842 0.506254 0.521086 0.538344 0.555124 0.577145 0.610013 0.616265 0.621051 0.630618 0.631370 0.642798 0.646259 0.672761 0.699421 0.703623 0.771456 0.813156 0.835371 0.840129 0.855087 0.864137 0.869004 0.890595 0.896793 0.905096 0.907827 0.948383 0.953833 0.964854 0.970822 0.972714 1.004857 1.024894 1.037413 1.053416 1.068341 1.077681 1.086536 1.107347 1.121371 1.133197 1.143363 1.152384 1.171832 1.194584 1.197172 1.211519 1.277154 1.304514 1.318595 1.357842 1.403018 1.430270 1.469688 1.528666 1.775229 1.803952 22.288341 22.430706 22.446124 22.493337 22.530414 22.547157 22.572694 22.601816 22.617178 22.629600 22.644017 22.660514 22.669087 22.773438 31.467108 31.563529 41.553440 41.572164 29.116449 29.115975 22.045472 22.047157 15.958711 15.957462 15.955676 15.958943 15.955318 15.955226 15.955836 15.955503 15.957140 15.955529 15.954613 15.954561 15.956257 15.956460 2.355659 2.664095 1.802616 1.927644 1.538702 1.554817 1.627345 1.644454 1.693143 1.819555 1.723370 1.542255 1.639825 1.518606 1.480668 1.448417 1.555813 1.518089 1.279997 1.375769 1.395880 1.083102 1.220824 1.270342 1.237802 1.435638 1.390466 1.386496 1.309684 1.363791 1.301947 1.452662 1.292839 1.219448 1.289325 1.565688 1.898075 1.422746 1.553566 1.739083 1.450145 2.066217 1.667536 1.525840 1.904632 1.330228 1.860532 1.453239 1.659543 1.787375 2.211800 1.726838 1.379868 1.608973 1.092197 1.294938 1.615249 1.429155 1.426857 1.586192 1.522385 1.436387 1.134106 1.172681 1.321915 1.378375 1.373173 1.286228 1.260192 1.580888 1.333221 1.643352 1.325441 1.867650 1.430867 1.763565 1.560043 1.849196 1.333476 1.356305 1.302559 1.198693 1.375370 1.497451 1.702347 1.281986 1.400987 1.465307 1.748962 1.535612 1.632752 1.814680 1.779009 1.545990 1.534515 1.815464 2.123624 1.790642 1.808213 1.592615 1.756284 1.571079 1.632478 1.950503 2.235592 2.108976 1.874180 1.800960 1.704400 1.967753 1.978226 1.874518 2.369050 2.132846 1.999061 2.228914 1.855267 1.967033 2.322017 1.732850 2.130850 2.769681 2.069261 2.140227 2.134214 3.091200 2.598822 2.057762 2.284174 1.958731 2.075507 2.103538 2.609422 2.622558 2.621794 2.609874 2.756850 2.690037 2.856063 2.793492 2.703954 2.711861 2.852334 2.872141 2.826369 2.918529 2.899118 2.907701 2.747114 2.903346 2.840966 2.873460 2.743262 2.780027 2.750439 2.624279 2.666898 2.718969 2.726730 2.864733 2.759094 2.797773 2.763578 2.660844 2.689776 3.059208 2.918425 2.861566 2.850223 2.867214 3.364840 3.228573 2.894201 4.067985 5.401150 5.474652 57.406311 57.399632 57.414584 57.409808 57.406423 57.406036 57.401145 57.389174 57.384308 57.393236 57.394271 57.384987 57.396172 57.382258 80.072474 80.070066 105.842444 105.839901 7.981153198118D+02 PT2982.800S Sat Jul 8 07:33:49 2017 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 O O N N 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 -0.226162 -0.228035 -0.098563 -0.021000 -0.034044 -0.570013 -0.370563 0.168187 0.212612 -0.390997 0.236325 -0.249420 -0.375330 -0.379975 -0.392250 -0.658228 -0.228266 -0.228399 0.254166 0.206431 0.276043 0.222233 0.231064 0.227703 0.234641 0.259033 0.255988 0.261630 0.252249 0.237162 0.226220 0.225493 0.232378 0.231687 0.00000 -9.96641 -9.96116 -9.96042 -9.96034 -9.95452 -9.92594 -9.92434 -9.90956 -9.90786 -9.90343 -9.90183 -9.90125 -9.90071 -0.98858 -0.95424 -0.93188 -0.81098 -0.77900 -0.74033 -0.70532 -0.69063 -0.67744 -0.65267 -0.62952 -0.60018 -0.58259 -0.55280 -0.54243 -0.51776 -0.50426 -0.49230 -0.47321 -0.46390 -0.44399 -0.42854 -0.41742 -0.41085 -0.39967 -0.39785 -0.39085 -0.38599 -0.38187 -0.37481 -0.35708 -0.35422 -0.35102 -0.34211 -0.33648 -0.32980 -0.32549 -0.32043 -0.31827 -0.28771 -0.27345 -0.26036 -0.23366 -0.20630 -0.20444 -0.19731 -0.18372 -0.03204 -0.02153 -0.01728 0.02269 0.02408 0.05379 0.06421 0.07101 0.08404 0.08780 0.09926 0.10606 0.11138 0.11421 0.12029 0.13654 0.14099 0.14295 0.14571 0.14820 0.15371 0.15455 0.15951 0.16301 0.17412 0.17962 0.18152 0.18971 0.19950 0.20861 0.21335 0.21986 0.22868 0.23225 0.24019 0.25074 0.25458 0.26387 0.26694 0.27531 0.28039 0.29207 0.29775 0.30450 0.31320 0.32503 0.32924 0.33745 0.34477 0.35192 0.36069 0.36145 0.36430 0.37043 0.37218 0.37998 0.38594 0.38869 0.40569 0.40815 0.41195 0.41543 0.41651 0.42395 0.43321 0.43876 0.44618 0.46243 0.46628 0.48156 0.49466 0.49784 0.50625 0.52109 0.53834 0.55512 0.57714 0.61001 0.61626 0.62105 0.63062 0.63137 0.64280 0.64626 0.67276 0.69942 0.70362 0.77146 0.81316 0.83537 0.84013 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5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13238 0.85927 0.94845 0.92373 1.01632 1.10255 1.29561 0.23138 0.30602 0.44968 1.13237 0.85931 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0.79370 0.05899 0.16268 0.22056 1.17435 0.81410 0.74890 0.55970 0.88466 0.94163 0.80181 0.10622 0.12213 0.22268 1.17425 0.81439 0.72743 0.67667 0.88314 0.90523 0.92029 0.15880 0.18235 0.20735 1.17440 0.81418 0.75313 0.52522 0.89348 0.92721 0.78815 0.03587 0.08106 0.23258 1.17440 0.81419 0.75297 0.52403 0.91771 0.90025 0.79093 0.15682 -0.04206 0.23671 0.51557 0.25681 0.50970 0.28623 0.50418 0.23109 0.51367 0.26685 0.51019 0.26393 0.51714 0.26661 0.51355 0.25360 0.51187 0.23563 0.51440 0.23397 0.51071 0.23325 0.51159 0.24063 0.50965 0.25571 0.50859 0.26935 0.50951 0.26634 0.51565 0.25598 0.51578 0.25621 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 O O N N 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 -0.265398 -0.260967 -0.169260 -0.091948 -0.015577 -0.533265 -0.337298 0.237297 0.229469 -0.367192 0.241762 -0.212303 -0.345840 -0.368214 -0.376178 -0.649908 -0.225283 -0.225953 0.227623 0.204072 0.264731 0.219477 0.225882 0.216259 0.232847 0.252501 0.251629 0.256040 0.247782 0.234637 0.222051 0.224147 0.228366 0.228011 0.00000 -9.59339979e-01 1.42453193e+00 -8.05348841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4384 3.6208 -2.0470 4.8214 -95.5013 -104.0157 -106.2047 -10.6987 7.0088 6.1438 6.4059 -2.1085 -4.2975 -10.6987 7.0088 6.1438 21.5426 -30.6185 -8.4560 -0.0749 -4.0947 -60.0601 0.5925 9.0054 -11.5344 -3.1194 -5489.1123 -1249.7682 -534.5423 -31.7904 67.1287 -47.6221 -9.1444 104.0442 -8.5548 -1112.5780 -1076.6461 -318.6845 22.9736 15.2689 -25.2880 0 -801.9691249 4.399E-9 3.847E-5 4.7626573,-1.5675965,-3.1950608,-7.9542392,5.2108906,4.567786 C01 [X(C14H16N2O2)] -0.95934 1.4245319 -0.8053488 @ 0.000066473 -0.000082040 -0.000005690 0.000074796 -0.000038957 -0.000035634 0.000025911 -0.000039576 0.000085058 -0.000022349 0.000120214 -0.000044507 -0.000049390 0.000125936 0.000017115 0.000082284 0.000070677 -0.000012580 -0.000069500 -0.000050005 -0.000015581 -0.000068962 -0.000072999 -0.000111182 -0.000032300 0.000055076 0.000011343 0.000013708 -0.000034953 0.000007158 -0.000087431 0.000020585 0.000036755 0.000022854 0.000077834 -0.000030434 0.000013570 -0.000071137 0.000069295 0.000005619 0.000003001 -0.000004120 0.000018928 -0.000002100 -0.000007622 0.000006178 -0.000010137 -0.000009665 -0.000017996 -0.000036109 0.000004118 0.000016622 0.000046544 -0.000002912 0.000023603 -0.000025689 0.000007790 -0.000006777 -0.000025162 0.000025796 -0.000006113 -0.000023885 0.000005494 -0.000013229 -0.000004046 0.000016731 0.000008321 0.000025010 -0.000006114 -0.000019130 -0.000005521 0.000012244 0.000004027 0.000003517 -0.000001841 -0.000007076 -0.000016854 0.000016942 0.000002559 -0.000002479 -0.000015383 0.000022672 -0.000003378 -0.000005286 0.000007808 -0.000008331 -0.000008049 -0.000001122 0.000000716 0.000001521 -0.000010531 -0.000007127 0.000004206 -0.000005912 0.000003772 -0.000004468 0.000002679 0.000008230 -0.000002774 -0.000000793 -0.000000627 0.000002274 228.16199999999986 AuxInfo=1/0/N:16,10,18,17,15,14,13,12,6,7,5,11,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.2/rA:34OONN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s3s4s6;s1;s3;s2s9;s3;s4s12;s9;s11;s10;s14;s15s17;s5;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000133621 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:16,10,18,17,15,14,13,12,6,7,5,11,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.2/rA:34OONN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s3s4s6;s1;s3;s2s9;s3;s4s12;s9;s11;s10;s14;s15s17;s5;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14958.inp" -scrdir="/scratch/" chk=000133621-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 000133621 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 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.000149 0.000042 0.061652 0.020909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.319254e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1272.1482754129 212 496 212 65 65 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 0 228.16199999999986 AuxInfo=1/0/N:16,10,18,17,15,14,13,12,6,7,5,11,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.2/rA:34OONN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s3s4s6;s1;s3;s2s9;s3;s4s12;s9;s11;s10;s14;s15s17;s5;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.923216 0.000000 3.898864 5.669257 0.000000 3.486118 5.982662 2.269258 0.000000 1.481466 2.475097 3.329201 3.555288 0.000000 2.432570 3.856158 2.575079 2.527839 1.541903 0.000000 2.457466 1.476707 4.711440 4.890101 1.537915 2.561350 0.000000 2.997144 5.043130 1.403614 1.352075 2.569935 1.503446 3.924427 0.000000 1.415078 2.481362 5.129921 4.858498 2.424700 3.722406 2.771192 4.373101 0.000000 4.552848 5.593855 1.476460 3.697236 3.624537 3.167758 4.766794 2.586712 5.593769 0.000000 2.483516 1.417606 5.876504 5.926267 2.792758 4.270237 2.414211 5.208877 1.421937 6.032272 0.000000 4.748544 6.888246 1.403713 2.296654 4.508785 3.711469 5.966230 2.256636 5.975017 2.552935 6.912446 0.000000 4.517775 7.022765 2.234538 1.402628 4.583668 3.658882 6.025754 2.197640 5.807831 3.663102 6.912802 1.394896 0.000000 2.419613 3.760275 5.940515 5.430137 3.711544 4.852052 4.169909 5.225507 1.409703 6.552814 2.451653 6.538716 6.236910 0.000000 3.761799 2.423174 7.176869 7.238469 4.191367 5.678506 3.703041 6.572154 2.453669 7.272164 1.409042 8.163991 8.173356 2.833780 0.000000 5.787345 6.573588 2.513942 4.474749 4.688132 3.917320 5.592744 3.460194 6.893794 1.543706 7.226434 3.322714 4.394444 7.945268 8.500663 0.000000 3.717476 4.239099 7.233002 6.838907 4.851315 6.127363 5.023801 6.586653 2.441309 7.714032 2.822013 7.854356 7.612916 1.411554 2.450660 9.123784 0.000000 4.239282 3.720453 7.770685 7.630374 5.042662 6.473107 4.838959 7.163452 2.824808 8.026160 2.440265 8.578394 8.478387 2.451368 1.411767 9.367598 1.416766 0.000000 2.104982 2.665043 3.097792 3.954676 1.110323 2.207817 2.165840 2.825239 2.762561 3.051697 2.985573 4.322663 4.704985 3.963315 4.261610 4.270045 4.997284 5.115987 0.000000 3.385875 4.091593 2.855161 3.302042 2.160852 1.109011 2.723623 2.164188 4.541573 3.020902 4.818659 4.113477 4.284864 5.780050 6.208132 3.386823 6.980373 7.162056 2.592322 0.000000 2.613528 4.177077 3.414677 2.592293 2.161054 1.103529 2.823991 2.100654 3.882328 4.197593 4.503911 4.330800 3.933075 4.918561 5.884146 4.820247 6.204567 6.613617 3.098123 1.785857 0.000000 3.430868 2.060943 4.856576 5.355522 2.198831 2.849759 1.102249 4.240309 3.815744 4.638028 3.305469 6.206928 6.427036 5.223863 4.476589 5.214797 6.031176 5.723751 2.542056 2.558908 3.242920 0.000000 2.690033 2.123848 5.265751 4.988678 2.180191 2.818782 1.108280 4.241266 3.017943 5.534626 2.798759 6.429925 6.264377 4.294649 3.997960 6.275735 5.151194 5.034166 3.087255 3.064064 2.631269 1.809972 0.000000 4.013702 4.600458 2.105100 4.034102 2.897605 2.798036 3.864208 2.745189 4.913794 1.103509 5.154502 3.400549 4.316902 5.998653 6.373652 2.184547 7.077768 7.236203 2.200600 2.581645 3.896012 3.676592 4.737363 0.000000 5.072849 6.119481 2.103864 4.339078 4.313140 4.098150 5.501000 3.384660 5.972358 1.104919 6.426594 2.744117 4.030461 6.792447 7.555551 2.187004 7.875162 8.210396 3.549811 4.068391 5.137477 5.427489 6.347766 1.773283 0.000000 5.663829 7.679294 2.183084 3.365195 5.391280 4.691359 6.840483 3.292037 6.805636 2.838950 7.703615 1.087328 2.272228 7.314864 8.901048 3.447822 8.572325 9.288363 5.041532 4.987792 5.381407 7.016406 7.389960 3.827849 2.660637 0.000000 5.296239 7.951179 3.299013 2.174310 5.544278 4.634765 6.976335 3.228894 6.533610 4.691305 7.732560 2.239706 1.087407 6.785380 8.945956 5.347168 8.143747 9.126410 5.711569 5.297061 4.757700 7.435893 7.132252 5.388354 4.960840 2.801487 0.000000 2.606642 4.634094 5.741609 4.963217 4.046571 4.916254 4.783155 5.014472 2.156401 6.557466 3.432878 6.120775 5.665164 1.094473 3.927908 7.962585 2.195292 3.454814 4.337985 5.946070 4.915830 5.839575 4.845291 6.174615 6.769489 6.891082 6.074259 0.000000 4.637935 2.614188 7.860983 8.078741 4.808693 6.294319 4.046123 7.304010 3.435749 7.793550 2.158143 8.939254 9.033871 3.928076 1.094615 8.928192 3.453471 2.194029 4.819214 6.669620 6.530428 4.612111 4.369498 6.815468 8.085240 9.653908 9.858566 5.021969 0.000000 6.474226 7.555151 2.788419 4.605568 5.519677 4.614485 6.542716 3.856888 7.647698 2.194424 8.113460 3.117969 4.227746 8.599260 9.398136 1.103726 9.825220 10.181229 5.140116 4.199313 5.426951 6.235747 7.165488 3.104872 2.549173 2.999766 5.037429 8.494975 9.888368 0.000000 6.439640 6.811660 3.461315 5.518186 5.238649 4.684849 5.968021 4.421692 7.414483 2.187164 7.571545 4.297464 5.445566 8.513251 8.769065 1.105088 9.598642 9.709381 4.680100 4.040652 5.637808 5.445403 6.748445 2.522788 2.519315 4.285445 6.399691 8.633968 9.084226 1.790553 0.000000 5.683135 6.379695 2.799482 4.330360 4.498628 3.511904 5.235283 3.317772 6.851660 2.198112 7.143381 3.722924 4.515782 7.987596 8.471766 1.104452 9.197625 9.409817 4.316769 2.780321 4.272134 4.780328 5.781666 2.545985 3.109857 4.085366 5.474026 8.031853 8.872979 1.785187 1.791092 0.000000 4.589999 5.333906 7.969739 7.454046 5.824570 7.022249 6.086673 7.346561 3.431039 8.531793 3.916888 8.449210 8.135488 2.172005 3.443644 9.979643 1.094892 2.183773 5.958593 7.930904 7.058482 7.108503 6.168711 7.971014 8.624755 9.126064 8.551754 2.529321 4.363839 10.619030 10.486334 10.095532 0.000000 5.334095 4.594111 8.823583 8.713824 6.106553 7.553750 5.814161 8.250721 3.919690 9.028588 3.430435 9.619819 9.536855 3.444262 2.172692 10.372885 2.184046 1.094892 6.134533 8.213789 7.690978 6.640841 5.994751 8.219326 9.162925 10.296480 10.164341 4.365414 2.527915 11.198910 10.665235 10.436995 2.520299 0.000000 C14H16N2O2 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 0 228.16199999999986 AuxInfo=1/0/N:16,10,18,17,15,14,13,12,6,7,5,11,9,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,15.2/rA:34OONN2CCCC3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s5;s3s4s6;s1;s3;s2s9;s3;s4s12;s9;s11;s10;s14;s15s17;s5;s6;s6;s7;s7;s10;s10;s12;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8446657 0.2192907 0.1944001 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= 9870 NPrTT= 50512 LenC2= 8794 LenP2D= 28632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.95D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 209 209 209 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -801.707346491770 -801.745475111938 -0.038128620167 -801.907003531689 -0.161528419751 -801.929877677009 -0.022874145320 -801.966633263943 -0.036755586934 -801.969009661991 -0.002376398048 -801.969142412456 -0.000132750466 -801.969171310005 -0.000028897548 -801.969174608559 -0.000003298554 -801.969106704015 0.000067904544 -801.969106955213 -0.000000251198 -801.969106983875 -0.000000028662 -801.969107090064 -0.000000106189 -801.969107101333 -0.000000011269 -801.969107101569 -0.000000000236 -801.969107101638 -0.000000000070 -801.969107101642 -0.000000000004 -801.969107102 17 7.981153812498e+02 -4.412685910736e+03 1.540453146971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736119. 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= 22578 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= 9.56D-15 1.00D-09 XBig12= 3.02D+02 7.94D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.56D-15 1.00D-09 XBig12= 9.56D+01 1.90D+00. 102 vectors produced by pass 2 Test12= 9.56D-15 1.00D-09 XBig12= 5.52D-01 8.22D-02. 102 vectors produced by pass 3 Test12= 9.56D-15 1.00D-09 XBig12= 1.76D-04 9.94D-04. 67 vectors produced by pass 4 Test12= 9.56D-15 1.00D-09 XBig12= 2.69D-08 1.89D-05. 8 vectors produced by pass 5 Test12= 9.56D-15 1.00D-09 XBig12= 4.34D-12 1.62D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.00D-09 XBig12= 8.63D-16 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 486 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.415 -1.135 172.397 7.355 -0.973 116.618 317.355 8.886 341.002 15.550 6.521 212.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2348.700S Sat Jul 8 07:44:13 2017 -18.79639 -18.79203 -14.05634 -13.97580 -9.97677 -9.96641 -9.96116 -9.96042 -9.96034 -9.95452 -9.92594 -9.92434 -9.90956 -9.90786 -9.90343 -9.90183 -9.90125 -9.90071 -0.98859 -0.95424 -0.93188 -0.81098 -0.77900 -0.74034 -0.70531 -0.69064 -0.67744 -0.65267 -0.62952 -0.60018 -0.58259 -0.55280 -0.54243 -0.51776 -0.50426 -0.49230 -0.47322 -0.46390 -0.44399 -0.42854 -0.41742 -0.41085 -0.39967 -0.39785 -0.39085 -0.38599 -0.38187 -0.37481 -0.35708 -0.35422 -0.35102 -0.34211 -0.33648 -0.32980 -0.32549 -0.32044 -0.31827 -0.28771 -0.27345 -0.26036 -0.23366 -0.20630 -0.20444 -0.19731 -0.18372 -0.03204 -0.02153 -0.01727 0.02269 0.02408 0.05378 0.06420 0.07101 0.08404 0.08780 0.09926 0.10606 0.11137 0.11421 0.12029 0.13655 0.14099 0.14296 0.14571 0.14819 0.15370 0.15455 0.15951 0.16301 0.17412 0.17963 0.18152 0.18972 0.19950 0.20860 0.21334 0.21985 0.22867 0.23225 0.24019 0.25074 0.25460 0.26387 0.26695 0.27532 0.28039 0.29207 0.29776 0.30451 0.31321 0.32502 0.32924 0.33746 0.34479 0.35191 0.36068 0.36144 0.36429 0.37043 0.37217 0.37998 0.38595 0.38869 0.40569 0.40814 0.41196 0.41544 0.41651 0.42394 0.43320 0.43876 0.44616 0.46243 0.46628 0.48157 0.49466 0.49785 0.50626 0.52108 0.53835 0.55513 0.57714 0.61000 0.61626 0.62105 0.63059 0.63139 0.64282 0.64624 0.67274 0.69944 0.70365 0.77148 0.81317 0.83537 0.84014 0.85509 0.86414 0.86900 0.89061 0.89680 0.90509 0.90783 0.94838 0.95384 0.96485 0.97082 0.97271 1.00488 1.02487 1.03742 1.05342 1.06835 1.07768 1.08653 1.10735 1.12138 1.13322 1.14336 1.15239 1.17183 1.19459 1.19717 1.21151 1.27713 1.30452 1.31859 1.35784 1.40302 1.43027 1.46968 1.52866 1.77522 1.80395 22.28834 22.43071 22.44612 22.49334 22.53041 22.54715 22.57269 22.60182 22.61718 22.62960 22.64402 22.66051 22.66909 22.77344 31.46711 31.56353 41.55344 41.57216 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 O O N N 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 -0.265410 -0.260983 -0.169194 -0.091976 -0.015644 -0.533140 -0.337308 0.237255 0.229485 -0.367212 0.241768 -0.212313 -0.345820 -0.368220 -0.376183 -0.649902 -0.225263 -0.225964 0.227624 0.204049 0.264728 0.219473 0.225882 0.216246 0.232841 0.252527 0.251610 0.256047 0.247781 0.234640 0.222051 0.224141 0.228363 0.228018 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 O O N N C C C C C C C C C C C C C C -0.265410 -0.260983 -0.169194 -0.091976 0.211981 -0.064363 0.108046 0.237255 0.229485 0.081875 0.241768 0.040215 -0.094210 -0.112172 -0.128403 0.030931 0.003100 0.002054 0.00000 9.37969529e-01 -1.37437297e+00 -9.10538007e-01 2.03414916e+02 -1.13523521e+00 1.72396986e+02 7.35492603e+00 -9.73348057e-01 1.16618366e+02 -8.3942 -0.0006 -0.0004 0.0007 0.4843 10.2084 20.3640 38.6194 42.8815 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 19.8088 38.5954 42.8708 46.1344 95.3940 128.2913 143.9091 179.7401 201.9944 224.2338 251.1323 289.9007 295.9237 363.4004 384.1465 414.0081 445.0459 449.6274 469.0663 484.8787 544.1890 563.9031 627.0888 634.4058 641.1392 694.9243 712.1745 713.1651 737.8758 751.5576 755.2603 790.7233 796.5224 844.0313 849.1535 866.2175 896.2574 899.8144 933.7863 959.1407 967.2315 974.3879 1021.7511 1029.5709 1047.1143 1059.8653 1072.4206 1083.4866 1086.4891 1107.9748 1125.6681 1160.3922 1161.0591 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