Gaussian 09 GINC-KIMIK2027 CBGUSER 000063712 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.2409999999998 0 1 AuxInfo=1/0/N:14,15,17,19,20,16,18,7,10,9,13,8,12,11,4,5,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:34SO1NN2N2N2CC3C3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s5s7;;s3s4;s1s3s6;s2s3s9;s4s9;s7;s7;s9;s10;s13;s16;s18s19;s7;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1590.inp" -scrdir="/scratch/" chk=000063712.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 000063712 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 7 7 7 7 9 9 9 10 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 8 11 12 10 11 12 10 13 6 8 11 8 14 15 21 12 13 16 17 18 22 23 24 25 26 27 19 28 29 30 31 20 32 20 33 34 1.7152 1.7125 1.2288 1.3969 1.4372 1.411 1.2976 1.3984 1.3839 1.3159 1.3122 1.4764 1.5462 1.5464 1.0991 1.4781 1.3948 1.3999 1.5151 1.3997 1.0958 1.0951 1.0956 1.0954 1.095 1.0957 1.3942 1.0864 1.0935 1.0931 1.0945 1.3957 1.0875 1.3928 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 10 11 10 6 5 8 8 8 14 14 15 1 1 5 12 12 13 3 3 4 1 1 3 2 2 3 4 4 9 7 7 7 22 22 23 7 7 7 25 25 26 9 9 19 10 10 10 29 29 30 13 13 20 16 16 20 18 18 19 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 11 11 12 12 13 8 11 14 15 21 15 21 21 5 7 7 13 16 16 4 17 17 3 6 6 3 9 9 9 18 18 22 23 24 23 24 24 25 26 27 26 27 27 19 28 28 29 30 31 30 31 31 20 32 32 20 33 33 19 34 34 86.7382 122.1107 120.8432 117.0138 118.8741 111.7776 111.5368 112.9847 112.9944 108.7732 109.2069 105.7192 106.7162 114.7708 119.9744 125.2548 118.6659 120.6293 120.6935 123.9653 120.2003 115.7847 116.5313 115.1766 128.292 126.1951 118.2721 115.4669 122.0873 118.9487 118.9529 111.2492 110.7498 110.7039 108.11 107.8616 108.0411 110.9219 110.8178 110.9667 107.9807 107.7362 108.2924 119.7822 121.4026 118.815 109.4287 110.6966 110.3708 109.7061 108.2378 108.3563 120.6053 120.2118 119.1824 119.9819 120.0034 120.0146 119.984 119.9783 120.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 11 11 12 12 10 10 12 12 10 10 11 11 13 13 10 10 8 6 6 5 5 14 14 15 15 21 21 8 8 8 15 15 15 21 21 21 8 8 8 14 14 14 21 21 21 13 13 16 16 12 12 16 16 12 12 13 13 3 3 3 4 4 4 4 4 9 9 9 9 28 28 13 13 32 32 16 16 33 33 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 8 8 11 11 10 10 10 10 11 11 11 11 12 12 12 12 10 10 13 13 6 8 8 11 11 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 7 3 6 4 17 4 17 1 6 1 6 2 9 2 9 3 17 9 18 11 1 7 1 3 1 5 1 5 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 4 18 4 18 19 28 19 28 29 30 31 29 30 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 -0.0163 179.9225 179.9273 0.001 174.3841 -8.2914 -3.4866 173.8378 152.1411 -27.944 -29.9109 150.004 178.8737 1.8948 0.8981 -176.0808 1.9289 -175.503 1.0743 179.8525 -0.0254 0.0269 -179.9082 0.0133 -179.9026 -147.6211 32.3108 87.7546 -92.3134 -30.5564 149.3755 -64.1008 175.6358 55.8186 62.5621 -57.7013 -177.5185 177.0479 56.7846 -63.0327 -57.9027 -177.8318 61.8171 175.4398 55.5107 -64.8404 61.6004 -58.3287 -178.6798 -176.3674 0.8646 2.417 179.6489 -2.4142 178.8076 178.8022 0.024 -178.8112 1.0334 -0.0517 179.793 75.7145 -45.3151 -165.275 -106.7497 132.2206 12.2607 -178.8515 0.9155 -0.0344 179.7325 0.0893 179.9958 -179.7594 0.1471 0.0726 179.9669 -179.6967 0.1976 -0.0998 -179.994 179.9937 0.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 11628 NPrTT= 59114 LenC2= 9964 LenP2D= 31594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.66D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00232 0.00236 0.00308 0.00582 0.01122 0.01493 0.01604 0.01687 0.01741 0.01789 0.02040 0.02117 0.02121 0.02133 0.02163 0.02163 0.02174 0.02335 0.02467 0.02813 0.03988 0.04387 0.04434 0.04701 0.05412 0.05452 0.05589 0.05624 0.05915 0.06911 0.07532 0.15269 0.15822 0.15970 0.15984 0.15998 0.15999 0.16001 0.16003 0.16007 0.16013 0.16036 0.16045 0.16208 0.16705 0.17918 0.21829 0.22230 0.22592 0.23509 0.24544 0.24784 0.24920 0.25053 0.25099 0.25268 0.25924 0.27782 0.28014 0.28205 0.29287 0.30957 0.33762 0.34022 0.34141 0.34163 0.34177 0.34206 0.34229 0.34241 0.34360 0.34454 0.34661 0.35088 0.35222 0.35248 0.35275 0.35445 0.39765 0.39961 0.41916 0.42217 0.42402 0.44741 0.45644 0.46031 0.46181 0.46523 0.47525 0.49071 0.59498 0.63438 0.65572 0.77454 0.92029 RFO step: Lambda=-1.37502269D-06. 1 2 3 0.00228804 0.00000433 0.00000000 0.00000241 0.00000125 0.00000125 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 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 3.46883 3.45658 2.38210 2.70596 2.68102 2.74539 2.49129 2.66304 2.65367 2.52030 2.51451 2.85518 2.92448 2.94362 2.09454 2.77939 2.70378 2.68228 2.84751 2.68511 2.08366 2.08742 2.08583 2.08710 2.08749 2.08665 2.65429 2.06884 2.08514 2.08936 2.07638 2.65575 2.06717 2.69031 2.06902 2.07013 1.47669 2.10094 2.13781 2.04416 2.08316 1.98998 1.97188 1.94102 1.91420 1.88442 1.94125 1.89812 1.88294 1.98486 2.11563 2.18077 2.09308 2.09022 2.09988 2.13287 2.05761 2.09267 2.13067 2.00133 2.15055 2.09977 2.19714 1.98628 2.13306 2.06912 2.08099 1.93089 1.91153 1.94489 1.90003 1.87970 1.89579 1.95081 1.91350 1.92382 1.89150 1.88953 1.89345 2.09194 2.06569 2.12556 1.94175 1.94749 1.88162 1.87140 1.91243 1.90908 2.09446 2.06107 2.12766 2.09396 2.09648 2.09275 2.10515 2.08940 2.08864 0.00234 -3.07567 -3.10231 0.00240 3.10605 -0.04516 -0.00963 3.12234 1.98654 -1.11499 -1.17961 2.00205 -3.12949 0.01262 0.03721 -3.10386 -0.00397 -3.13575 0.01361 -3.13334 0.00828 -0.00639 3.06887 -0.00638 3.09785 -2.78908 0.42353 1.33949 -1.73108 -0.70798 2.50463 -1.05274 3.13599 1.03797 1.08635 -1.00811 -3.10614 -3.12562 1.06310 -1.03492 -0.99970 -3.09747 1.10254 3.12901 1.03124 -1.05193 1.04870 -1.04907 -3.13224 3.13894 -0.00321 -0.00661 3.13443 -0.00969 3.13730 3.13588 -0.00031 -3.13686 0.00285 0.00076 3.14047 1.13879 -0.95044 -3.04708 -2.01219 2.18176 0.08513 -3.13684 0.00517 -0.00045 3.14156 -0.00044 3.13992 -3.14008 0.00027 0.00078 -3.14056 -3.14125 0.00060 -0.00033 3.14100 -3.14069 0.00064 0.00045 -0.00047 0.00005 -0.00014 0.00000 0.00011 0.00006 -0.00004 -0.00005 -0.00015 0.00029 -0.00002 0.00001 -0.00003 0.00001 -0.00006 0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00016 -0.00002 0.00018 -0.00002 0.00009 -0.00007 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00013 0.00004 0.00009 -0.00001 0.00003 -0.00002 0.00003 -0.00008 0.00005 0.00017 0.00008 -0.00025 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00007 0.00007 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00003 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00007 0.00000 0.00000 0.00005 -0.00002 -0.00001 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 -0.00226 0.00172 0.00009 0.00038 0.00023 -0.00048 -0.00005 0.00000 0.00019 0.00032 -0.00060 0.00015 -0.00007 0.00031 -0.00016 0.00026 -0.00008 0.00000 0.00012 0.00002 -0.00010 0.00004 0.00020 -0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00016 0.00016 0.00002 0.00000 0.00002 0.00014 0.00003 -0.00002 0.00000 0.00047 -0.00008 -0.00031 0.00025 -0.00061 0.00041 0.00008 -0.00074 0.00043 -0.00019 0.00010 0.00036 0.00084 -0.00014 -0.00080 -0.00005 -0.00003 0.00008 -0.00015 0.00043 -0.00026 -0.00054 -0.00064 0.00114 0.00010 -0.00028 0.00018 -0.00015 0.00018 -0.00003 -0.00020 0.00014 0.00022 0.00002 0.00022 -0.00039 0.00002 0.00010 -0.00063 0.00010 0.00017 0.00027 -0.00003 0.00011 -0.00008 0.00083 -0.00051 -0.00024 0.00045 0.00006 -0.00060 0.00001 -0.00004 0.00003 -0.00002 0.00008 -0.00006 -0.00002 0.00012 -0.00011 -0.00015 0.00177 0.00195 0.00067 0.00212 0.00347 -0.00142 -0.00007 0.00134 0.00277 0.00471 0.00614 0.00042 0.00057 -0.00303 -0.00287 0.00146 0.00008 -0.00077 -0.00093 0.00090 -0.00037 -0.00233 -0.00102 -0.00236 0.01450 0.01656 0.01520 0.01727 0.01494 0.01700 0.00560 0.00562 0.00588 0.00458 0.00459 0.00486 0.00496 0.00498 0.00525 0.00193 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-0.00108 -0.00169 -0.00164 -0.00158 -0.00160 -0.00154 -0.00149 0.00089 0.00070 0.00085 0.00119 0.00100 0.00115 0.00117 0.00098 0.00113 0.00067 0.00051 0.00065 0.00049 -0.00061 -0.00034 -0.00059 -0.00032 0.00019 0.00037 0.00017 0.00035 -0.00277 -0.00352 -0.00266 -0.00271 -0.00346 -0.00260 0.00051 0.00034 0.00026 0.00009 0.00004 0.00005 -0.00014 -0.00014 -0.00004 -0.00010 0.00013 0.00007 -0.00011 -0.00005 -0.00011 -0.00005 3.46712 3.45821 2.38198 2.70632 2.68096 2.74529 2.49119 2.66321 2.65377 2.52079 2.51406 2.85522 2.92449 2.94368 2.09457 2.77964 2.70372 2.68219 2.84761 2.68504 2.08367 2.08744 2.08588 2.08710 2.08746 2.08665 2.65439 2.06885 2.08499 2.08940 2.07647 2.65581 2.06719 2.69033 2.06903 2.07014 1.47665 2.10130 2.13781 2.04384 2.08324 1.98958 1.97217 1.94112 1.91396 1.88465 1.94086 1.89821 1.88316 1.98548 2.11547 2.18030 2.09318 2.09008 2.09992 2.13284 2.05780 2.09251 2.13022 2.00087 2.15144 2.09992 2.19704 1.98622 2.13297 2.06915 2.08106 1.93097 1.91142 1.94505 1.90001 1.87966 1.89572 1.95092 1.91342 1.92342 1.89163 1.88965 1.89357 2.09189 2.06583 2.12547 1.94228 1.94708 1.88136 1.87192 1.91240 1.90872 2.09441 2.06116 2.12762 2.09396 2.09646 2.09277 2.10514 2.08939 2.08865 0.00187 -3.07596 -3.10083 0.00275 3.10686 -0.04429 -0.01039 3.12165 1.98776 -1.11251 -1.17691 2.00601 -3.12952 0.01275 0.03567 -3.10525 -0.00329 -3.13514 0.01360 -3.13361 0.00807 -0.00589 3.06919 -0.00655 3.09651 -2.79056 0.42222 1.33861 -1.73181 -0.70914 2.50364 -1.05392 3.13486 1.03689 1.08465 -1.00975 -3.10772 -3.12722 1.06156 -1.03641 -0.99881 -3.09677 1.10339 3.13020 1.03224 -1.05078 1.04987 -1.04809 -3.13111 3.13960 -0.00271 -0.00596 3.13491 -0.01029 3.13696 3.13530 -0.00064 -3.13667 0.00322 0.00093 3.14082 1.13603 -0.95396 -3.04974 -2.01489 2.17830 0.08253 -3.13634 0.00551 -0.00019 -3.14153 -0.00039 3.13996 -3.14022 0.00013 0.00073 -3.14066 -3.14112 0.00067 -0.00044 3.14095 -3.14080 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000069 0.009167 0.002289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.085815e-06 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 3 3 3 4 4 5 5 6 7 7 7 7 9 9 9 10 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 8 11 12 10 11 12 10 13 6 8 11 8 14 15 21 12 13 16 17 18 22 23 24 25 26 27 19 28 29 30 31 20 32 20 33 34 1.8356 1.8291 1.2606 1.4319 1.4187 1.4528 1.3183 1.4092 1.4043 1.3337 1.3306 1.5109 1.5476 1.5577 1.1084 1.4708 1.4308 1.4194 1.5068 1.4209 1.1026 1.1046 1.1038 1.1044 1.1047 1.1042 1.4046 1.0948 1.1034 1.1056 1.0988 1.4054 1.0939 1.4236 1.0949 1.0955 -DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 8 10 10 11 10 6 5 8 8 8 14 14 15 1 1 5 12 12 13 3 3 4 1 1 3 2 2 3 4 4 9 7 7 7 22 22 23 7 7 7 25 25 26 9 9 19 10 10 10 29 29 30 13 13 20 16 16 20 18 18 19 1 3 3 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 11 11 12 12 13 8 11 14 15 21 15 21 21 5 7 7 13 16 16 4 17 17 3 6 6 3 9 9 9 18 18 22 23 24 23 24 24 25 26 27 26 27 27 19 28 28 29 30 31 30 31 31 20 32 32 20 33 33 19 34 34 84.6078 120.3751 122.4873 117.1218 119.3563 114.0175 112.9805 111.2124 109.6755 107.969 111.2254 108.7542 107.8846 113.7243 121.2164 124.9487 119.9247 119.7608 120.3142 122.2045 117.8923 119.9009 122.0784 114.668 123.2176 120.3079 125.8868 113.8053 122.2151 118.5521 119.2322 110.6319 109.5228 111.434 108.864 107.699 108.6205 111.7733 109.6358 110.2265 108.3747 108.262 108.4869 119.8592 118.3551 121.7855 111.254 111.5832 107.8091 107.2231 109.5744 109.3825 120.0035 118.0904 121.9061 119.9749 120.1193 119.9058 120.616 119.7137 119.6703 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 8 8 11 11 12 12 10 10 12 12 10 10 11 11 13 13 10 10 8 6 6 5 5 14 14 15 15 21 21 8 8 8 15 15 15 21 21 21 8 8 8 14 14 14 21 21 21 13 13 16 16 12 12 16 16 12 12 13 13 3 3 3 4 4 4 4 4 9 9 9 9 28 28 13 13 32 32 16 16 33 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 8 8 11 11 10 10 10 10 11 11 11 11 12 12 12 12 10 10 13 13 6 8 8 11 11 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 7 3 6 4 17 4 17 1 6 1 6 2 9 2 9 3 17 9 18 11 1 7 1 3 1 5 1 5 1 5 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 2 3 2 3 4 18 4 18 19 28 19 28 29 30 31 29 30 31 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 0.1342 -176.2231 -177.7493 0.1374 177.9636 -2.5875 -0.5519 178.8971 113.8202 -63.8841 -67.5867 114.709 -179.3068 0.723 2.1321 -177.8381 -0.2273 -179.6655 0.7798 -179.5274 0.4745 -0.366 175.8331 -0.3656 177.494 -159.8025 24.2667 76.7474 -99.1834 -40.5645 143.5046 -60.3173 179.6792 59.4711 62.243 -57.7605 -177.9686 -179.0851 60.9114 -59.2967 -57.2787 -177.4719 63.1711 179.2788 59.0856 -60.2714 60.0861 -60.1071 -179.4641 179.8478 -0.184 -0.3789 179.5893 -0.5551 179.7541 179.6728 -0.018 -179.7291 0.1632 0.0434 179.9357 65.2481 -54.4563 -174.5847 -115.2898 125.0058 4.8774 -179.7279 0.2961 -0.0258 -180.0018 -0.025 179.9041 -179.9135 0.0156 0.0444 -179.9406 -179.9805 0.0345 -0.0189 179.9661 -179.9482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2409999999998 AuxInfo=1/0/N:14,15,17,19,20,16,18,7,10,9,13,8,12,11,4,5,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:34SO1NN2N2N2CC3C3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s5s7;;s3s4;s1s3s6;s2s3s9;s4s9;s7;s7;s9;s10;s13;s16;s18s19;s7;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.617959 0.000000 2.682789 2.355600 0.000000 5.029801 4.076636 2.379189 0.000000 2.562256 4.683144 3.630785 5.653951 0.000000 2.562543 4.034994 2.474856 4.313790 1.383917 0.000000 2.766278 5.222173 5.166283 7.469728 2.480793 3.659889 0.000000 1.715244 4.181593 3.752855 6.025924 1.315928 2.235664 1.476411 0.000000 4.403140 2.327091 2.443239 2.444021 5.962603 4.867900 7.127052 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3.934797 4.930093 1.093900 3.460523 2.190136 10.256722 10.958863 11.992928 10.724072 10.325107 11.791097 10.758810 5.029024 5.595662 5.694902 4.596258 0.000000 7.917211 5.003297 5.878373 5.344504 9.211490 8.014109 10.613036 9.314107 3.438462 6.122180 7.105692 4.669237 3.935763 11.807731 10.642037 2.171411 7.605065 3.445270 1.094878 2.186278 10.867036 11.752061 12.730739 11.988642 9.928147 11.658312 10.566764 2.530723 8.136514 8.156223 7.845942 4.364188 0.000000 8.595606 6.210542 6.123449 4.599126 9.686447 8.354867 11.365945 9.945171 3.918006 5.765689 7.526275 5.388785 3.439532 12.412746 11.718588 3.437897 7.046207 2.168242 2.184220 1.095468 11.570100 12.385487 13.416299 12.373396 11.138150 12.775257 11.693090 4.359570 7.666204 7.737401 6.930467 2.526608 2.511794 0.000000 0.8895341 0.1563134 0.1394134 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= 225 225 225 225 225 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 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= 11628 NPrTT= 59114 LenC2= 9883 LenP2D= 31218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1232.50232474614 -1232.17564240009 0.326682346051 -1232.82314220197 -0.647499801872 -1232.92344287741 -0.100300675444 -1232.95982238007 -0.036379502665 -1232.96690635183 -0.007083971758 -1232.96844714541 -0.001540793578 -1232.96852113125 -0.000073985840 -1232.96854258621 -0.000021454957 -1232.96854573361 -0.000003147405 -1232.96862180465 -0.000076071034 -1232.96862152036 0.000000284285 -1232.96862209500 -0.000000574637 -1232.96862221636 -0.000000121362 -1232.96862226157 -0.000000045210 -1232.96862226322 -0.000000001651 -1232.96862226340 -0.000000000184 -1232.96862226341 -0.000000000008 -1232.96862226342 -0.000000000006 -1232.96862226 19 1.229423344949e+03 -6.149018684781e+03 2.057041859734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17962780e-01 -6.47959029e-01 6.75907392e-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 16 8 7 7 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 -0.004965986 -0.061730947 0.033736593 0.037138544 -0.041774501 0.000608906 0.031549642 0.002775134 -0.005797515 -0.021535717 -0.000000879 0.000942859 0.013524768 0.021164686 -0.014152309 -0.006107584 0.026169050 -0.016110433 0.028648653 -0.005950104 0.003999959 0.033378555 0.002519971 0.002169467 0.020244674 -0.000118789 0.001283879 0.007408172 0.038185308 0.005689639 -0.046095346 0.008499506 -0.000124073 -0.057474760 0.010027477 -0.006470759 -0.008919226 0.015063259 -0.000824257 -0.004326977 0.004294652 -0.001141726 -0.006527391 -0.000685179 -0.002894362 -0.002540251 -0.013161576 0.000387098 0.000569345 -0.006339934 -0.001800237 -0.017353723 0.008556335 -0.000647860 0.001695429 -0.015698989 -0.000028637 -0.008319177 0.012179935 -0.000202921 -0.003770542 -0.004054567 0.004795029 -0.000349161 0.002933809 -0.004039132 0.003839156 -0.004925505 0.001323984 -0.000791937 0.004637906 0.003922986 -0.004351344 -0.005339766 -0.001704201 0.004995954 -0.001755542 0.002710376 0.000897335 0.003719070 -0.004534941 0.007241895 -0.002132427 0.000067130 0.007981636 0.002507960 -0.002265118 0.008316486 0.001314134 0.001139321 -0.006813002 -0.002472841 0.000089913 0.001800202 0.005999516 -0.000037290 -0.002803020 -0.005519620 0.000000728 -0.006185301 0.001113460 -0.000092097 0.061730947 0.015056652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1233.00079131606 -1233.00125391009 -0.000462594032 -1233.00125233181 0.000001578286 -1233.00125504283 -0.000002711020 -1233.00135633598 -0.000101293148 -1233.00135584232 0.000000493660 -1233.00135659636 -0.000000754046 -1233.00135670587 -0.000000109510 -1233.00135674937 -0.000000043501 -1233.00135675153 -0.000000002152 -1233.00135675176 -0.000000000232 -1233.00135675174 0.000000000019 -1233.00135675175 -0.000000000010 -1233.00135675 13 1.227984933884e+03 -6.082838833927e+03 2.024963624796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.143691 -18.757696 -14.086370 -14.055200 -14.048834 -14.011676 -10.027009 -10.019253 -10.008086 -9.988007 -9.962235 -9.940170 -9.936824 -9.928172 -9.925330 -9.924112 -9.921157 -9.907990 -9.900788 -9.894024 -7.744835 -5.765741 -5.762624 -5.756915 -0.984801 -0.966282 -0.921924 -0.860822 -0.792493 -0.787154 -0.751165 -0.724480 -0.719894 -0.704877 -0.667645 -0.632701 -0.625322 -0.592583 -0.587870 -0.567117 -0.555916 -0.528566 -0.515763 -0.476497 -0.462588 -0.441444 -0.436890 -0.427073 -0.421294 -0.406464 -0.399089 -0.397301 -0.392481 -0.391094 -0.382544 -0.374748 -0.365997 -0.361506 -0.347720 -0.347421 -0.335757 -0.330254 -0.328924 -0.320830 -0.315305 -0.312933 -0.283264 -0.271290 -0.270814 -0.258481 -0.245545 -0.233949 -0.230219 -0.228523 -0.218006 -0.101039 -0.084902 -0.077738 -0.041772 -0.034465 -0.023961 0.006540 0.027083 0.075320 0.085522 0.095655 0.105709 0.108202 0.111051 0.114460 0.119220 0.124076 0.130997 0.137986 0.142514 0.145018 0.150479 0.156330 0.165916 0.167707 0.174443 0.177899 0.178853 0.181880 0.191328 0.194680 0.211696 0.214289 0.225068 0.229580 0.236483 0.245494 0.251810 0.255423 0.261300 0.265760 0.271325 0.276767 0.281889 0.284981 0.287668 0.302927 0.313584 0.321946 0.325557 0.328931 0.333023 0.334599 0.348380 0.348627 0.352120 0.354317 0.360849 0.362641 0.381464 0.385005 0.391968 0.396195 0.404673 0.407558 0.421659 0.424304 0.432544 0.441238 0.447521 0.456477 0.458957 0.469189 0.491082 0.494909 0.503809 0.505820 0.523343 0.528561 0.548330 0.555189 0.565829 0.582589 0.585223 0.590968 0.608019 0.610007 0.626662 0.646215 0.652730 0.662200 0.670002 0.674176 0.695831 0.718555 0.730664 0.760203 0.778114 0.810054 0.824436 0.845832 0.874828 0.882212 0.896279 0.903392 0.907343 0.910875 0.947578 0.957856 0.970240 0.983583 0.985499 1.009024 1.013984 1.027880 1.054821 1.064040 1.083663 1.102104 1.113152 1.122524 1.133221 1.134630 1.142359 1.159046 1.188443 1.202017 1.237157 1.280052 1.300317 1.328729 1.340364 1.426186 1.428419 1.469051 1.512072 1.702547 5.079824 5.086516 5.198775 7.436306 22.293641 22.416412 22.433098 22.469929 22.491178 22.561384 22.573447 22.585833 22.615894 22.622937 22.655174 22.663426 22.678012 22.762831 31.428986 31.483391 31.525057 31.544021 41.552254 191.698165 121.095787 29.117016 22.044288 22.046725 22.046433 22.044788 15.955494 15.954279 15.957444 15.953728 15.953943 15.958753 15.951782 15.955875 15.954270 15.955773 15.954125 15.954568 15.957100 15.956929 18.392609 17.456123 17.459802 17.470112 2.136902 2.145646 2.118473 2.017109 1.617618 1.884345 2.199954 1.655579 1.685149 1.668924 1.606872 1.616725 1.531331 1.670114 1.708183 1.700069 1.596270 1.599432 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2.205192 2.314688 2.240042 2.345388 2.128407 1.951557 1.929740 2.576612 2.870955 2.276365 2.249403 2.282574 2.172023 2.493042 2.341662 2.293015 2.509519 2.213184 2.431507 2.436116 2.481127 2.500875 2.807028 2.694933 2.967641 2.703585 2.687476 2.816890 2.717561 2.980574 2.928402 2.996112 2.762197 2.919607 2.985314 2.934722 2.822983 2.636311 2.845353 2.658400 2.615078 2.574561 2.824490 2.703109 2.616310 2.650478 2.819695 3.036603 2.636642 2.916471 2.722643 2.705178 3.655259 3.038933 3.820704 4.008899 3.245692 4.107592 5.209249 13.869877 13.856454 13.863597 29.797544 57.408486 57.411257 57.409065 57.401874 57.408849 57.402672 57.401703 57.404368 57.393884 57.389258 57.381134 57.397916 57.395958 57.382147 80.090074 80.069874 80.053208 80.064454 105.843323 495.308691 1.227984933884D+03 PT5588.400S Thu Jun 1 09:57:49 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 S O N N 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 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74111 1.22723 0.97930 1.00586 1.09967 0.86524 1.79196 1.80221 1.79985 0.21117 0.20977 0.21002 0.62366 0.75244 0.72402 0.31746 0.70020 0.62869 1.13253 0.85915 0.97536 0.86189 1.25694 1.08921 1.02824 0.38181 0.27225 0.36589 1.15923 0.83092 0.82556 0.74172 0.94564 0.99586 1.13981 0.10192 0.09907 0.40793 1.15972 0.83029 0.88586 0.74348 0.95684 1.08747 0.89778 -0.05844 0.23893 0.29278 1.16002 0.82998 0.90790 0.80165 0.91333 0.94093 0.98568 0.09562 0.22110 0.21218 1.16004 0.83000 0.91059 0.79598 0.86223 0.97142 1.00041 -0.00219 0.25275 0.22592 1.17432 0.81412 0.72435 0.59593 0.82890 0.87276 0.92261 0.03546 0.03006 0.14064 1.17468 0.81377 0.78298 0.53397 0.90614 0.79164 0.79931 -0.06938 0.20028 0.16653 1.17428 0.81381 0.75000 0.46457 0.89480 0.92010 0.81779 -0.05044 -0.16623 0.21779 1.17453 0.81411 0.78522 0.29617 0.90217 0.83784 0.76665 0.05738 0.05088 0.17396 1.17446 0.81396 0.77075 0.47978 0.84964 0.85224 0.83589 -0.02353 0.24758 0.17435 1.17452 0.81382 0.78909 0.24065 0.91598 0.81979 0.75484 0.07946 0.09862 0.16879 1.17438 0.81385 0.76504 0.39547 0.92706 0.86723 0.78578 -0.05380 0.05892 0.20807 1.17425 0.81433 0.72648 0.69752 0.88143 0.89549 0.92933 0.17134 0.16501 0.21687 1.17427 0.81433 0.72707 0.69325 0.92554 0.85234 0.92031 0.20790 0.12949 0.21350 1.17440 0.81400 0.75579 0.56183 0.92574 0.93564 0.74561 0.02530 0.16241 0.21317 1.17415 0.81429 0.72564 0.71885 0.93019 0.88353 0.93720 0.18528 0.18127 0.20753 1.17439 0.81401 0.75528 0.54989 0.90967 0.93984 0.76281 0.07642 0.14055 0.22383 1.17441 0.81414 0.75467 0.54280 0.92621 0.91863 0.76165 0.03489 0.08236 0.23277 1.17444 0.81412 0.75943 0.52812 0.94746 0.90355 0.74439 0.14586 -0.03808 0.22258 0.51290 0.26232 0.50777 0.25252 0.51033 0.27911 0.51007 0.26552 0.51009 0.26361 0.51032 0.26626 0.50843 0.25800 0.50976 0.21803 0.50175 0.22073 0.50538 0.25802 0.50622 0.22813 0.51159 0.22485 0.51481 0.24863 0.51494 0.24878 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 S O N N 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 0.310125 -0.223255 -0.247663 -0.034704 -0.068389 -0.007148 -0.139145 -0.099907 0.163538 0.141077 -0.175122 0.144423 0.058004 -0.672047 -0.658004 -0.313891 -0.757929 -0.346685 -0.242521 -0.201881 0.224785 0.239708 0.210554 0.224409 0.226306 0.223418 0.233568 0.272212 0.277518 0.236598 0.265650 0.263560 0.236562 0.236276 0.00000 1.11393242e-01 -9.88161391e-02 1.07649829e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2831 -0.2512 2.7362 2.7622 -93.3774 -125.3054 -128.9342 -0.2191 8.5944 2.6786 22.4949 -9.4330 -13.0619 -0.2191 8.5944 2.6786 -95.3819 33.7103 -11.5910 -33.6342 -47.5212 12.5316 -18.6503 6.4314 -0.6671 0.6226 -7351.8489 -1377.0023 -382.5568 -7.1829 34.4882 94.7637 -45.0020 -80.1880 -56.9728 -1609.3457 -1577.3115 -304.7798 25.2846 1.2519 -0.6935 0 -1233.0013568 6.704E-9 1.396E-4 16.7244097,-7.0132146,-9.7111951,-0.1629306,6.3897103,1.9914401 C01 [X(C14H14N4O1S1)] 0.1113932 -0.0988161 1.0764983 @ -0.000618526 0.000151513 -0.000105323 0.000024444 -0.000050640 0.000002916 0.000040999 0.000088986 0.000055272 -0.000096051 -0.000017889 0.000008752 -0.000124676 -0.000055846 0.000244373 0.000078595 0.000250053 -0.000288627 -0.000038215 -0.000087013 -0.000066661 0.000484170 0.000194618 -0.000384433 0.000092206 -0.000043227 -0.000000905 0.000121669 -0.000035739 -0.000180956 0.000218581 -0.000445384 0.000669960 -0.000210238 0.000028541 -0.000049252 0.000035093 0.000027613 0.000003745 0.000033674 0.000042368 0.000016743 -0.000000855 0.000070041 0.000059285 -0.000044084 -0.000013558 0.000007070 -0.000065252 -0.000036909 0.000199328 -0.000013903 0.000006771 0.000005383 -0.000010264 0.000028600 -0.000007889 0.000020336 -0.000032077 -0.000008413 0.000001771 0.000029794 0.000005598 -0.000002009 0.000000696 -0.000007537 -0.000006989 -0.000005132 -0.000002877 -0.000019857 -0.000025503 -0.000013261 0.000002526 -0.000003974 -0.000000915 0.000003468 -0.000006920 -0.000014388 0.000001465 -0.000038987 -0.000011920 0.000008662 0.000011083 -0.000015889 0.000021980 -0.000020995 -0.000043674 0.000051959 0.000009907 -0.000075903 0.000001023 -0.000021772 -0.000009926 -0.000000149 -0.000006250 0.000002280 0.000007941 0.000000244 0.000009342 0.000000506 0.000006991 -0.000001297 272.2409999999998 AuxInfo=1/0/N:14,15,17,19,20,16,18,7,10,9,13,8,12,11,4,5,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:34SO1NN2N2N2CC3C3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s5s7;;s3s4;s1s3s6;s2s3s9;s4s9;s7;s7;s9;s10;s13;s16;s18s19;s7;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000063712 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14N4OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2409999999998 0 1 AuxInfo=1/0/N:14,15,17,19,20,16,18,7,10,9,13,8,12,11,4,5,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:34SO1NN2N2N2CC3C3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s5s7;;s3s4;s1s3s6;s2s3s9;s4s9;s7;s7;s9;s10;s13;s16;s18s19;s7;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11161.inp" -scrdir="/scratch/" chk=000063712-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 000063712 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 32 16 14 14 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 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000720 0.000143 0.084726 0.019592 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.899870e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.8888925836 236 548 236 75 75 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 0 272.2409999999998 AuxInfo=1/0/N:14,15,17,19,20,16,18,7,10,9,13,8,12,11,4,5,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:34SO1NN2N2N2CC3C3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s5s7;;s3s4;s1s3s6;s2s3s9;s4s9;s7;s7;s9;s10;s13;s16;s18s19;s7;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.269385 0.000000 2.848674 2.355415 0.000000 5.038339 4.174957 2.408443 0.000000 2.667997 4.543550 3.633303 5.678412 0.000000 2.673563 3.688657 2.419032 4.368997 1.404263 0.000000 2.920125 5.675451 5.344494 7.539437 2.523919 3.744954 0.000000 1.835626 4.462093 3.870901 6.066134 1.333689 2.296789 1.510897 0.000000 4.797086 2.434300 2.449241 2.486522 5.928720 4.692611 7.495433 6.096578 0.000000 3.895282 3.666117 1.431936 1.318336 4.392694 3.130750 6.256988 4.782718 2.818983 0.000000 1.829142 2.741618 1.418735 3.688502 2.280688 1.330622 3.958350 2.466625 3.748972 2.473415 0.000000 3.444326 1.260556 1.452800 2.916945 4.588314 3.465627 6.059766 4.683214 1.470791 2.528991 2.450045 0.000000 5.420767 3.695967 2.772383 1.409220 6.343463 5.018738 8.097625 6.638327 1.430780 2.354881 4.190316 2.511960 0.000000 4.234470 6.902050 6.297782 8.345925 2.904686 4.294018 1.547568 2.523852 8.587295 7.029910 4.887114 7.178244 9.057535 0.000000 3.532786 5.658889 5.954543 8.307044 3.419736 4.516501 1.557698 2.508797 7.806461 7.089703 4.642009 6.340085 8.638325 2.562592 0.000000 5.791176 2.921904 3.766679 3.774366 7.054271 5.883317 8.467173 7.147684 1.419400 4.236954 4.943769 2.500090 2.472233 9.642543 8.568617 0.000000 4.136748 4.872466 2.517894 2.447271 4.121415 3.091384 5.998042 4.615885 4.325282 1.506839 2.856865 3.879271 3.747436 6.506757 7.098804 5.743640 0.000000 6.803853 4.889661 4.193082 2.432888 7.746574 6.403631 9.514005 8.058057 2.460025 3.636550 5.610637 3.807085 1.420902 10.472319 10.037533 2.841145 4.879016 0.000000 7.087167 4.324133 4.891953 4.249792 8.321558 7.084736 9.814072 8.466018 2.443923 5.046672 6.177418 3.786844 2.840930 10.964828 9.962940 1.404590 6.521246 2.457579 0.000000 7.520579 5.134334 5.058188 3.721652 8.620419 7.303054 10.279520 8.862202 2.822554 4.801473 6.452242 4.293337 2.447670 11.335858 10.624418 2.449035 6.153783 1.405361 1.423648 0.000000 2.987440 6.047657 5.653797 7.743678 3.317757 4.389969 1.108381 2.131803 7.770027 6.489568 4.356210 6.383036 8.325921 2.174037 2.171489 8.746304 6.185042 9.718447 10.064601 10.498122 0.000000 4.612954 6.871403 6.326455 8.381953 2.726118 4.105733 2.193921 2.788090 8.571119 7.081361 4.929513 7.168311 9.062280 1.102625 2.833333 9.602053 6.605417 10.469358 10.922722 11.311056 3.096357 0.000000 5.062454 7.778311 7.317810 9.395228 3.986674 5.377272 2.181214 3.474044 9.565953 8.081361 5.906439 8.138466 10.082639 1.104616 2.780841 10.575660 7.557692 11.499697 11.917102 12.334646 2.507951 1.795427 0.000000 4.407412 7.229386 6.266257 8.100711 3.003936 4.285009 2.204931 2.794163 8.658321 6.787132 4.912998 7.320407 8.958405 1.103777 3.531351 9.818003 6.049757 10.349576 11.083795 11.319503 2.525765 1.781604 1.793629 0.000000 3.167969 5.033020 5.647429 8.018405 3.808571 4.644781 2.218677 2.762147 7.266457 6.879749 4.472889 5.829508 8.203568 3.532846 1.104444 7.913506 7.088696 9.568227 9.307318 10.052420 2.532056 3.848819 3.798420 4.392747 0.000000 4.489156 6.702449 7.023879 9.357928 4.380845 5.559758 2.191607 3.464958 8.871469 8.130944 5.705570 7.410394 9.706051 2.795957 1.104654 9.607321 8.069329 11.103116 11.002312 11.682931 2.500178 3.179173 2.558037 3.803994 1.791433 0.000000 3.975847 5.601704 5.996834 8.365437 3.296884 4.362557 2.198872 2.785771 7.787865 7.164850 4.699823 6.325106 8.654581 2.814404 1.104209 8.512157 7.226214 10.045709 9.908906 10.600507 3.093479 2.636841 3.133405 3.837694 1.789801 1.792508 0.000000 5.707998 2.599572 4.117584 4.648239 7.048211 6.007407 8.260106 7.043884 2.165476 4.883858 5.071812 2.687755 3.452171 9.500099 8.167224 1.094784 6.365905 3.935595 2.188924 3.454259 8.565212 9.444685 10.374882 9.795326 7.439810 9.172043 8.081581 0.000000 4.335565 5.118022 2.865099 3.153087 3.612850 2.616854 5.757964 4.389475 4.833751 2.166451 2.879730 4.244973 4.373208 6.061463 6.864751 6.231870 1.103409 5.523652 7.069200 6.763280 6.108912 6.010003 7.142349 5.598167 6.997199 7.834022 6.860765 6.782477 0.000000 3.586423 5.028599 2.796430 3.212466 3.858974 3.129439 5.353526 4.092985 4.826167 2.172258 2.772476 4.186650 4.415024 5.900535 6.558493 6.224512 1.105641 5.594465 7.092360 6.819859 5.385428 6.166570 6.895907 5.389022 6.556481 7.461031 6.835681 6.750626 1.778315 0.000000 5.158633 5.743622 3.412650 2.503687 5.171097 4.158064 7.016622 5.674515 4.795817 2.119110 3.935774 4.643951 3.911051 7.457981 8.166528 6.177558 1.098773 4.789154 6.751216 6.155963 7.143915 7.572846 8.493513 6.910494 8.158427 9.117289 8.311847 6.931172 1.799220 1.798915 0.000000 7.429591 5.829649 4.794818 2.623751 8.238572 6.888727 10.080357 8.612554 3.441182 3.938489 6.182310 4.672606 2.163176 10.948746 10.730527 3.934796 4.930093 1.093900 3.460523 2.190136 10.256722 10.958863 11.992928 10.724071 10.325107 11.791096 10.758810 5.029024 5.595661 5.694902 4.596258 0.000000 7.917211 5.003297 5.878373 5.344503 9.211490 8.014108 10.613035 9.314107 3.438461 6.122180 7.105692 4.669237 3.935763 11.807730 10.642036 2.171412 7.605065 3.445271 1.094878 2.186278 10.867036 11.752061 12.730740 11.988641 9.928147 11.658311 10.566764 2.530723 8.136514 8.156224 7.845941 4.364188 0.000000 8.595606 6.210541 6.123449 4.599126 9.686447 8.354866 11.365944 9.945170 3.918006 5.765689 7.526275 5.388784 3.439532 12.412745 11.718587 3.437897 7.046206 2.168241 2.184219 1.095467 11.570099 12.385486 13.416299 12.373395 11.138150 12.775257 11.693089 4.359569 7.666204 7.737401 6.930467 2.526608 2.511794 0.000000 C14H14N4OS 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 0 272.2409999999998 AuxInfo=1/0/N:14,15,17,19,20,16,18,7,10,9,13,8,12,11,4,5,6,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2,19.1/rA:34SO1NN2N2N2CC3C3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;;s1s5s7;;s3s4;s1s3s6;s2s3s9;s4s9;s7;s7;s9;s10;s13;s16;s18s19;s7;s14;s14;s14;s15;s15;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8895340 0.1563134 0.1394134 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= 11628 NPrTT= 59114 LenC2= 9883 LenP2D= 31218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.19D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 224 224 224 224 224 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1232.55732558372 -1232.05401046622 0.503315117497 -1232.70439702208 -0.650386555858 -1232.97479364598 -0.270396623904 -1232.97731302803 -0.002519382052 -1232.99951938104 -0.022206353003 -1233.00089470850 -0.001375327463 -1233.00111039333 -0.000215684829 -1233.00116129115 -0.000050897823 -1233.00117112979 -0.000009838635 -1233.00135824988 -0.000187120097 -1233.00135743664 0.000000813247 -1233.00135873116 -0.000001294527 -1233.00135875661 -0.000000025447 -1233.00135884587 -0.000000089261 -1233.00135885026 -0.000000004392 -1233.00135885061 -0.000000000346 -1233.00135885064 -0.000000000031 -1233.00135885061 0.000000000026 -1233.00135885 19 1.227984939557e+03 -6.082838845406e+03 2.024963654414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728718. 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= 27966 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= 1.21D-14 1.00D-09 XBig12= 6.81D+02 1.20D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 2.16D+02 2.45D+00. 102 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 9.67D-01 9.40D-02. 102 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.44D-04 3.01D-03. 80 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.39D-07 2.82D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 1.16D-11 2.17D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.64D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 507 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.504 8.223 186.000 -2.034 -3.020 115.453 563.044 -0.041 404.840 -16.054 -33.474 254.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2548.500S Thu Jun 1 10:08:38 2017 -88.14369 -18.75769 -14.08637 -14.05520 -14.04884 -14.01167 -10.02701 -10.01925 -10.00808 -9.98801 -9.96224 -9.94017 -9.93683 -9.92817 -9.92533 -9.92411 -9.92116 -9.90799 -9.90079 -9.89403 -7.74483 -5.76574 -5.76262 -5.75691 -0.98480 -0.96628 -0.92192 -0.86082 -0.79249 -0.78715 -0.75116 -0.72448 -0.71989 -0.70488 -0.66764 -0.63270 -0.62532 -0.59258 -0.58787 -0.56712 -0.55592 -0.52857 -0.51576 -0.47650 -0.46259 -0.44145 -0.43689 -0.42707 -0.42129 -0.40646 -0.39909 -0.39730 -0.39248 -0.39109 -0.38254 -0.37475 -0.36600 -0.36151 -0.34772 -0.34742 -0.33576 -0.33025 -0.32892 -0.32083 -0.31531 -0.31293 -0.28327 -0.27129 -0.27081 -0.25848 -0.24555 -0.23395 -0.23022 -0.22852 -0.21801 -0.10104 -0.08490 -0.07774 -0.04177 -0.03446 -0.02396 0.00654 0.02708 0.07531 0.08553 0.09566 0.10570 0.10820 0.11105 0.11447 0.11922 0.12407 0.13100 0.13798 0.14251 0.14502 0.15048 0.15632 0.16592 0.16770 0.17444 0.17789 0.17885 0.18188 0.19132 0.19467 0.21170 0.21429 0.22505 0.22958 0.23649 0.24549 0.25182 0.25542 0.26131 0.26576 0.27132 0.27678 0.28189 0.28499 0.28768 0.30292 0.31358 0.32192 0.32556 0.32892 0.33301 0.33460 0.34839 0.34863 0.35213 0.35430 0.36085 0.36267 0.38150 0.38504 0.39196 0.39618 0.40469 0.40756 0.42164 0.42431 0.43254 0.44124 0.44754 0.45648 0.45895 0.46920 0.49108 0.49491 0.50379 0.50583 0.52332 0.52856 0.54835 0.55520 0.56583 0.58259 0.58523 0.59097 0.60802 0.61002 0.62667 0.64621 0.65274 0.66219 0.67003 0.67421 0.69583 0.71855 0.73067 0.76020 0.77810 0.81005 0.82447 0.84584 0.87484 0.88222 0.89628 0.90341 0.90737 0.91088 0.94760 0.95786 0.97025 0.98359 0.98552 1.00903 1.01398 1.02787 1.05482 1.06407 1.08367 1.10210 1.11315 1.12251 1.13321 1.13462 1.14236 1.15904 1.18841 1.20202 1.23716 1.28008 1.30032 1.32872 1.34036 1.42619 1.42842 1.46907 1.51207 1.70254 5.07982 5.08650 5.19878 7.43630 22.29364 22.41641 22.43310 22.46993 22.49118 22.56138 22.57345 22.58583 22.61590 22.62294 22.65517 22.66342 22.67801 22.76283 31.42899 31.48339 31.52506 31.54402 41.55226 191.69817 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 S O N N 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 0.310118 -0.223211 -0.247572 -0.034779 -0.068405 -0.007173 -0.139214 -0.099888 0.163502 0.141272 -0.175084 0.144314 0.057967 -0.672051 -0.658036 -0.313888 -0.757986 -0.346667 -0.242537 -0.201877 0.224799 0.239708 0.210560 0.224415 0.226322 0.223430 0.233582 0.272203 0.277513 0.236612 0.265656 0.263553 0.236569 0.236274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O N N N N C C C C C C C C C C C C C C 0.310118 -0.223211 -0.247572 -0.034779 -0.068405 -0.007173 0.085585 -0.099888 0.163502 0.141272 -0.175084 0.144314 0.057967 0.002633 0.025298 -0.041685 0.021795 -0.083114 -0.005969 0.034397 0.00000 1.33203876e-01 2.80159779e-02 1.07801573e+00 3.29503716e+02 8.22314395e+00 1.85999772e+02 -2.03426327e+00 -3.01956133e+00 1.15452638e+02 -4.5600 -2.8006 -0.0011 -0.0004 0.0008 6.5589 27.4453 30.1416 35.8129 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 26.5619 30.0238 35.8075 44.9491 101.2995 113.0711 122.8210 157.2143 181.5935 195.3360 197.7432 213.9684 237.6052 262.2916 280.6046 297.6205 309.9947 343.1652 386.4956 405.5616 431.7891 441.7629 453.6154 517.7459 519.3209 535.0239 564.6169 592.7038 618.7555 626.6536 633.8222 644.3373 656.2771 688.2192 703.1246 784.8006 795.2662 814.2390 845.9899 867.2297 899.3820 925.8581 949.3346 960.3577 978.3619 981.3099 998.0674 1004.8863 1021.5964 1027.4140 1049.5024 1070.9328 1096.7926 1103.1423 1114.4469 1164.6376 1170.4442 1194.5223 1216.3450 1233.7726 1273.7422 1285.4815 1294.9112 1336.5555 1380.4759 1392.0469 1395.7347 1397.8145 1427.3085 1440.3010 1452.7641 1457.6648 1459.1894 1460.9779 1461.8539 1468.1637 1475.0740 1491.1680 1565.7419 1578.9168 1615.2917 1631.8388 2986.8662 2990.7454 2996.1246 2997.1625 3080.9197 3087.7782 3093.2664 3094.5113 3107.0684 3137.8060 3138.8238 3152.1831 3167.0712 3176.4576 3.1054 5.7876 7.7628 4.7960 4.0909 5.4104 4.3010 4.2384 3.3542 1.0688 1.1107 3.9946 1.5137 3.4882 3.4507 4.3425 3.8062 4.6419 6.1471 3.7697 4.0072 5.7554 4.7367 5.0276 4.3937 9.2315 7.6355 7.4357 8.5329 4.9506 5.5942 4.0070 6.4954 5.1653 6.2189 1.5989 3.1086 7.8889 4.9289 3.0761 1.5059 1.1760 8.6034 1.4400 6.0156 1.3764 2.8116 1.3372 2.3780 2.7459 1.5575 3.0283 1.8601 1.9058 2.5381 1.2300 1.9052 3.3773 3.1122 2.8101 3.6447 1.3280 2.1785 1.5861 1.1887 9.7924 1.3014 1.2372 5.3531 3.6170 1.3513 2.2780 2.5132 1.0475 1.0951 1.0514 1.0446 1.1218 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