Gaussian 09 GINC-KIMIK2021 CBGUSER 000252180 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.2616999999998 0 1 AuxInfo=1/0/N:22,21,19,20,16,17,13,14,9,15,12,18,11,10,7,6,8,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:35SN2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3;s2s5s9;s2s4;s4s6s9;s11;s3;s5s7s14;s13;s13;s1s8s14;s16;s17;s19s20;s1;s16;s17;s19;s20;s6;s6;s21;s7;s7;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8179.inp" -scrdir="/scratch/" chk=000252180.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000252180 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 32 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 13 13 14 14 16 16 17 17 19 19 20 20 21 22 22 22 18 22 10 11 9 14 11 12 10 15 12 27 28 15 30 31 18 32 10 12 13 16 17 15 18 19 23 20 24 21 25 21 26 29 33 34 35 1.7919 1.8007 1.3779 1.3602 1.3676 1.3283 1.3858 1.3663 1.3784 1.3616 1.3702 1.0097 1.0102 1.3781 1.0152 1.0132 1.2773 1.018 1.4527 1.4532 1.4819 1.4075 1.407 1.4726 1.4781 1.3964 1.0958 1.3962 1.0933 1.3985 1.0888 1.399 1.0885 1.0893 1.0995 1.0981 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 10 9 11 10 12 12 27 15 15 30 18 3 3 10 2 2 5 2 2 4 4 4 6 11 11 16 3 3 15 5 5 7 13 13 19 13 13 20 1 1 8 16 16 21 17 17 21 19 19 20 1 1 1 33 33 34 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 14 12 15 27 28 28 30 31 31 32 10 12 12 5 9 9 4 13 13 6 9 9 16 17 17 15 18 18 7 14 14 19 23 23 20 24 24 8 14 14 21 25 25 21 26 26 20 29 29 33 34 35 34 35 35 107.975 118.0283 118.4512 118.5299 118.0963 120.3542 120.5195 118.2557 118.0704 119.5901 115.8627 121.2178 122.1177 121.3627 116.5187 119.3709 121.2372 119.3894 124.9497 117.925 117.125 117.6525 120.7233 121.613 119.9032 120.498 119.5987 120.7378 116.8204 122.4258 116.4751 121.1758 122.2408 120.0009 119.8469 120.1522 120.0132 119.9384 120.0484 120.9219 117.0654 122.0055 120.1782 119.7426 120.0792 120.1764 119.8149 120.0087 120.0326 119.9919 119.9755 107.4661 111.8984 112.4267 108.4163 108.0667 108.4241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 18 18 18 11 11 10 10 14 14 9 9 12 12 11 11 15 15 10 10 27 27 28 28 30 30 31 31 32 32 3 3 12 12 3 3 10 10 2 2 4 4 11 11 17 17 11 11 16 16 3 3 18 18 3 3 15 15 13 13 23 23 13 13 24 24 16 16 25 25 17 17 26 26 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 22 22 22 10 10 11 11 9 9 14 14 11 11 12 12 10 10 15 15 12 12 12 12 15 15 15 15 18 18 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 14 33 34 35 5 9 4 13 10 12 15 18 2 13 6 9 2 9 7 14 4 9 4 9 5 14 5 14 1 14 2 5 2 5 4 6 4 6 16 17 16 17 19 23 19 23 20 24 20 24 5 7 5 7 1 8 1 8 21 25 21 25 21 26 21 26 20 29 20 29 19 29 19 29 158.7951 -22.1611 -163.9416 77.1493 -45.1534 178.556 -0.8588 -0.1868 -179.9503 -0.1633 179.4741 -1.3588 -179.9403 0.7286 -179.5061 178.594 -0.2061 179.3293 -1.245 -176.5334 -0.2364 5.0261 -176.1851 174.1602 -7.0509 -9.4257 174.3202 -160.0404 23.7054 -0.0278 -179.0237 -179.0477 1.5377 1.2983 -178.1163 179.5968 0.8448 -0.7464 -179.4984 3.2369 -176.7444 -176.5453 3.4733 -179.9895 -0.0414 -0.0079 179.9401 179.979 -0.0629 -0.0025 179.9557 1.6347 177.7155 -179.865 -3.7842 -46.5357 132.497 134.9087 -46.0586 0.0087 -179.996 -179.9392 0.0562 0.0121 179.9947 -179.946 0.0366 0.0009 -179.9965 -179.9944 0.0082 -0.0113 179.9861 -179.994 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 11003 LenP2D= 34791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.82D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00661 0.00997 0.01162 0.01471 0.01566 0.01619 0.01643 0.01694 0.01786 0.01809 0.01891 0.01957 0.02005 0.02027 0.02059 0.02067 0.02073 0.02087 0.02100 0.02106 0.02115 0.02122 0.02124 0.02231 0.02406 0.02863 0.03158 0.04010 0.07196 0.09923 0.10190 0.12500 0.14962 0.15579 0.15951 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16045 0.16116 0.16477 0.21377 0.21994 0.22001 0.22043 0.23492 0.24236 0.24726 0.24988 0.24997 0.24998 0.25000 0.25004 0.25026 0.25112 0.25156 0.25351 0.25921 0.30779 0.33385 0.33838 0.33986 0.34062 0.34155 0.34378 0.34437 0.34900 0.34953 0.34997 0.35575 0.37179 0.37497 0.41213 0.41609 0.43603 0.44217 0.44828 0.45140 0.45579 0.45922 0.45958 0.46027 0.46427 0.47006 0.47935 0.48078 0.48853 0.49967 0.50905 0.51300 0.52100 0.52224 0.58352 0.68831 0.78820 RFO step: Lambda=-2.23592887D-07. 1 2 0.00110955 0.00000059 0.00000044 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 3.53377 3.57292 2.60210 2.57584 2.57561 2.55593 2.62707 2.55834 2.59075 2.58259 2.58181 1.92319 1.92724 2.57025 1.92700 1.96653 2.48576 1.95792 2.73806 2.74384 2.80697 2.68712 2.68589 2.79552 2.79257 2.66268 2.06745 2.66429 2.06663 2.67663 2.07051 2.67538 2.07073 2.07138 2.08131 2.07434 2.07835 1.79767 2.03909 2.06849 2.04544 2.05554 2.08369 2.07340 2.12468 2.05912 2.03466 2.18872 1.99642 2.13832 2.10011 2.04472 2.07961 2.11229 2.09128 2.20987 2.04437 2.02892 2.09110 2.11362 2.07846 2.09343 2.10517 2.08458 2.08203 2.07378 2.12731 2.05575 2.12731 2.10012 2.09734 2.06048 2.12536 2.09794 2.06577 2.11947 2.09789 2.08594 2.09764 2.09789 2.09166 2.09363 2.09713 2.09249 2.09356 2.09148 2.09589 2.09581 1.84015 1.90777 1.92062 1.93435 1.91790 1.94050 2.24491 -0.95970 -3.11875 1.08431 -1.05144 3.11968 -0.01873 -0.02201 3.12761 -0.03946 3.11108 -0.02911 3.12448 0.02596 -3.12359 -3.12417 0.01124 3.13276 -0.01198 3.08274 -0.05654 0.00545 -3.13009 3.09094 -0.04460 0.00673 -3.13713 -3.09720 0.04212 -0.09087 3.11418 -3.08149 0.06330 0.05142 -3.08697 3.08566 -0.06207 -0.04746 3.08800 -0.00490 3.13807 -3.13931 0.00366 -3.13923 0.00264 0.00100 -3.14031 3.13890 -0.00330 -0.00132 3.13966 0.08044 -3.05879 -3.07352 0.07043 -0.11382 2.96475 3.04009 -0.16452 -0.00018 -3.14153 3.14112 -0.00023 0.00082 -3.14158 -3.14015 0.00064 -0.00033 -3.14129 3.14102 0.00007 0.00001 3.14096 -3.14078 0.00018 0.00003 0.00011 0.00003 0.00002 0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00010 -0.00012 -0.00004 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 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 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00005 0.00009 0.00006 0.00003 0.00001 0.00001 0.00000 0.00000 0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00003 -0.00012 0.00011 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0.00001 0.00001 0.00021 0.00071 0.00005 0.00001 0.00014 -0.00004 0.00000 -0.00006 0.00005 -0.00017 -0.00001 -0.00003 0.00002 0.00004 0.00000 -0.00029 -0.00021 -0.00014 -0.00018 -0.00003 0.00000 0.00004 0.00004 -0.00006 -0.00012 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00042 -0.00008 -0.00017 0.00006 -0.00005 0.00001 -0.00021 0.00018 -0.00011 0.00021 -0.00012 -0.00011 0.00004 -0.00006 0.00002 -0.00013 0.00009 0.00004 -0.00003 0.00002 0.00001 0.00008 -0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00010 -0.00005 -0.00005 -0.00016 0.00002 0.00014 -0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00005 -0.00031 -0.00010 0.00037 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00018 -0.00013 -0.00025 0.00016 0.00024 0.00014 0.00115 0.00050 -0.00097 -0.00100 -0.00092 -0.00049 0.00093 -0.00019 -0.00004 -0.00009 -0.00012 -0.00026 -0.00001 -0.00047 -0.00062 -0.00007 0.00037 0.00106 -0.00034 0.00109 -0.00001 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0.00001 -0.00005 -0.00011 0.00002 0.00010 -0.00001 -0.00006 0.00006 0.00000 -0.00005 0.00006 -0.00032 0.00005 0.00027 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00030 -0.00011 -0.00029 0.00028 0.00027 0.00013 0.00069 0.00071 0.00042 0.00031 0.00042 -0.00076 0.00090 -0.00033 -0.00013 -0.00038 -0.00031 -0.00057 -0.00008 -0.00036 -0.00057 -0.00015 0.00047 0.00118 -0.00046 0.00108 -0.00049 0.00024 -0.00036 0.00017 -0.00044 -0.00066 0.00088 -0.00062 0.00092 -0.00010 -0.00011 -0.00072 0.00094 -0.00079 0.00088 0.00001 0.00062 0.00007 0.00068 0.00010 0.00008 0.00029 0.00026 -0.00007 -0.00009 -0.00004 -0.00006 0.00007 0.00008 0.00004 0.00006 0.00105 -0.00055 0.00055 -0.00106 0.00074 0.00073 0.00124 0.00124 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00002 -0.00004 -0.00003 3.53394 3.57363 2.60216 2.57586 2.57574 2.55591 2.62708 2.55828 2.59079 2.58245 2.58182 1.92317 1.92726 2.57025 1.92700 1.96629 2.48564 1.95783 2.73791 2.74382 2.80698 2.68716 2.68594 2.79552 2.79251 2.66270 2.06745 2.66432 2.06662 2.67667 2.07052 2.67541 2.07074 2.07139 2.08131 2.07433 2.07831 1.79813 2.03903 2.06835 2.04548 2.05548 2.08367 2.07322 2.12487 2.05904 2.03474 2.18872 1.99620 2.13836 2.10004 2.04475 2.07952 2.11235 2.09130 2.20985 2.04437 2.02893 2.09119 2.11359 2.07840 2.09342 2.10517 2.08459 2.08207 2.07378 2.12726 2.05564 2.12733 2.10022 2.09733 2.06042 2.12543 2.09794 2.06572 2.11953 2.09756 2.08599 2.09790 2.09789 2.09169 2.09360 2.09712 2.09252 2.09354 2.09150 2.09588 2.09581 1.83986 1.90765 1.92033 1.93463 1.91817 1.94063 2.24561 -0.95900 -3.11833 1.08462 -1.05102 3.11892 -0.01784 -0.02234 3.12748 -0.03984 3.11076 -0.02968 3.12439 0.02560 -3.12416 -3.12432 0.01171 3.13394 -0.01244 3.08382 -0.05703 0.00569 -3.13045 3.09111 -0.04504 0.00607 -3.13625 -3.09782 0.04304 -0.09097 3.11407 -3.08222 0.06425 0.05064 -3.08608 3.08567 -0.06144 -0.04739 3.08869 -0.00480 3.13814 -3.13902 0.00392 -3.13930 0.00255 0.00096 -3.14037 3.13897 -0.00321 -0.00128 3.13972 0.08149 -3.05934 -3.07298 0.06938 -0.11308 2.96549 3.04133 -0.16329 -0.00017 -3.14154 3.14116 -0.00021 0.00081 -3.14157 -3.14018 0.00063 -0.00031 -3.14127 3.14105 0.00010 -0.00001 3.14095 -3.14081 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.004494 0.001110 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.245330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 13 13 14 14 16 16 17 17 19 19 20 20 21 22 22 22 18 22 10 11 9 14 11 12 10 15 12 27 28 15 30 31 18 32 10 12 13 16 17 15 18 19 23 20 24 21 25 21 26 29 33 34 35 1.87 1.8907 1.377 1.3631 1.363 1.3525 1.3902 1.3538 1.371 1.3666 1.3662 1.0177 1.0198 1.3601 1.0197 1.0406 1.3154 1.0361 1.4489 1.452 1.4854 1.422 1.4213 1.4793 1.4778 1.409 1.094 1.4099 1.0936 1.4164 1.0957 1.4158 1.0958 1.0961 1.1014 1.0977 1.0998 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 10 9 11 10 12 12 27 15 15 30 18 3 3 10 2 2 5 2 2 4 4 4 6 11 11 16 3 3 15 5 5 7 13 13 19 13 13 20 1 1 8 16 16 21 17 17 21 19 19 20 1 1 1 33 33 34 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 11 14 12 15 27 28 28 30 31 31 32 10 12 12 5 9 9 4 13 13 6 9 9 16 17 17 15 18 18 7 14 14 19 23 23 20 24 24 8 14 14 21 25 25 21 26 26 20 29 29 33 34 35 34 35 35 102.9991 116.8315 118.516 117.1952 117.7736 119.3864 118.7973 121.7353 117.979 116.5772 125.4045 114.3863 122.5164 120.3276 117.1541 119.153 121.0253 119.8214 126.6164 117.1336 116.2485 119.8109 121.1012 119.0869 119.9447 120.6176 119.4377 119.2918 118.8186 121.8859 117.7858 121.8858 120.3282 120.1687 118.0569 121.7744 120.2032 118.3601 121.4368 120.2 119.5153 120.1856 120.2004 119.8435 119.9561 120.1569 119.8908 119.9524 119.8331 120.0857 120.0812 105.433 109.307 110.0434 110.8299 109.8875 111.1826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 18 18 18 11 11 10 10 14 14 9 9 12 12 11 11 15 15 10 10 27 27 28 28 30 30 31 31 32 32 3 3 12 12 3 3 10 10 2 2 4 4 11 11 17 17 11 11 16 16 3 3 18 18 3 3 15 15 13 13 23 23 13 13 24 24 16 16 25 25 17 17 26 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 18 18 22 22 22 10 10 11 11 9 9 14 14 11 11 12 12 10 10 15 15 12 12 12 12 15 15 15 15 18 18 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 14 33 34 35 5 9 4 13 10 12 15 18 2 13 6 9 2 9 7 14 4 9 4 9 5 14 5 14 1 14 2 5 2 5 4 6 4 6 16 17 16 17 19 23 19 23 20 24 20 24 5 7 5 7 1 8 1 8 21 25 21 25 21 26 21 26 20 29 20 29 19 29 19 128.6241 -54.987 -178.6912 62.1262 -60.2428 178.7443 -1.0734 -1.2611 179.1986 -2.2609 178.2515 -1.6677 179.0193 1.4874 -178.9688 -179.0019 0.6443 179.4938 -0.6863 176.6282 -3.2395 0.3121 -179.3411 177.0977 -2.5556 0.3858 -179.7443 -177.4564 2.4135 -5.2063 178.4292 -176.5565 3.627 2.9464 -176.8701 176.7952 -3.5562 -2.7192 176.9294 -0.2807 179.798 -179.8693 0.2095 -179.8648 0.1512 0.0574 -179.9266 179.8459 -0.1888 -0.0758 179.8895 4.6089 -175.2555 -176.1 4.0356 -6.5215 169.8679 174.1841 -9.4264 -0.0103 -179.9965 179.9732 -0.0131 0.047 -179.999 -179.9172 0.0367 -0.0191 -179.9824 179.9671 0.0038 0.0007 179.964 -179.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2616999999998 AuxInfo=1/0/N:22,21,19,20,16,17,13,14,9,15,12,18,11,10,7,6,8,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:35SN2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3;s2s5s9;s2s4;s4s6s9;s11;s3;s5s7s14;s13;s13;s1s8s14;s16;s17;s19s20;s1;s16;s17;s19;s20;s6;s6;s21;s7;s7;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.622384 0.000000 3.117262 3.719643 0.000000 6.605165 2.435205 3.699076 0.000000 5.147662 2.379450 2.856720 4.180878 0.000000 5.173109 4.187989 2.883291 2.341319 4.903232 0.000000 4.516234 4.707967 3.695258 6.309849 2.329384 6.441884 0.000000 2.682305 6.408979 3.449651 7.048366 4.400831 6.138802 3.050074 0.000000 4.416618 2.466768 1.367595 2.450998 2.444516 2.465127 4.110627 4.631246 0.000000 5.308610 1.377907 2.468412 2.802717 1.378424 3.746644 3.589710 5.048674 1.452678 0.000000 7.124394 1.360213 4.138352 1.385789 3.608512 3.606528 5.910995 7.231678 2.770784 2.347392 0.000000 5.301419 2.818884 2.459876 1.366269 3.737968 1.370190 5.560818 5.866821 1.453245 2.471307 2.365525 0.000000 8.587791 2.436014 5.620116 2.447251 4.815225 4.787379 7.143686 8.670682 4.252582 3.698386 1.481898 3.703018 0.000000 2.793952 4.150641 1.328349 4.767396 2.469548 4.210449 2.496606 2.411949 2.316412 2.773470 4.912309 3.660897 6.364954 0.000000 4.049387 3.610371 2.435747 4.973265 1.361603 5.085022 1.378063 3.085630 2.733462 2.349862 4.697093 4.183950 6.021811 1.472649 0.000000 9.381859 2.821492 6.449141 3.733739 5.015315 6.059536 7.273748 9.203179 5.111162 4.199079 2.501361 4.864572 1.407514 6.971648 6.341003 0.000000 9.354570 3.721442 6.438471 2.828831 6.078801 4.968629 8.398433 9.672466 5.103616 4.854585 2.508376 4.194460 1.406986 7.356190 7.204398 2.432486 0.000000 1.791933 5.628553 2.391886 6.074115 3.826497 5.090608 3.002569 1.277281 3.655632 4.251564 6.349497 4.850840 7.815023 1.478110 2.586092 8.449357 8.753965 0.000000 10.755071 4.217643 7.823203 4.875005 6.380101 7.214930 8.604622 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1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74102 1.22738 0.97731 1.00791 1.07956 0.79708 1.80058 1.80030 1.79645 0.21056 0.21048 0.21083 0.72884 0.72464 0.68011 0.64129 0.61779 0.49493 1.15970 0.83028 0.88235 0.75026 0.94464 1.10969 0.88961 -0.05473 0.20212 0.29270 1.15969 0.83029 0.88017 0.76571 0.97834 1.13976 0.82731 -0.08497 0.21641 0.27291 1.15966 0.83037 0.87685 0.74214 0.99143 1.05485 0.90424 0.05348 0.15424 0.30523 1.15972 0.83030 0.88389 0.76463 0.93859 1.11146 0.88254 -0.11964 0.25123 0.29295 1.15905 0.83130 0.82250 0.74130 1.01288 0.97196 1.17444 0.18292 0.20375 0.50720 1.15911 0.83123 0.82614 0.75629 1.01135 0.96711 1.16598 0.18422 0.19587 0.49960 1.15964 0.83056 0.87464 0.76605 0.98015 1.02342 0.96282 0.06068 0.32892 0.30006 1.17420 0.81408 0.75412 0.37938 0.85998 0.91747 0.85769 0.04366 0.10424 0.24031 1.17437 0.81402 0.77724 0.31711 0.89354 0.88973 0.77989 -0.05060 0.23733 0.21055 1.17447 0.81391 0.77995 0.38866 0.93898 0.84592 0.74761 -0.02112 0.24817 0.21845 1.17443 0.81395 0.77934 0.27274 0.90409 0.87245 0.76206 0.07864 0.05974 0.17337 1.17433 0.81380 0.75705 0.45195 0.89751 0.93508 0.78770 -0.08827 -0.26665 0.21566 1.17427 0.81403 0.76205 0.36536 0.90073 0.87615 0.82995 -0.19534 0.08707 0.21895 1.17445 0.81404 0.77824 0.29981 0.87992 0.88250 0.77085 0.04958 0.11063 0.18007 1.17438 0.81396 0.75560 0.55731 0.94138 0.94260 0.73429 0.05529 0.16951 0.21358 1.17437 0.81397 0.75501 0.54638 0.92985 0.95039 0.74061 0.03350 0.18944 0.22260 1.17451 0.81377 0.76463 0.60719 0.91897 0.82452 0.81042 0.13969 0.19922 0.16744 1.17438 0.81410 0.75447 0.51511 0.92695 0.93828 0.76008 -0.01529 0.11799 0.24645 1.17437 0.81410 0.75434 0.51369 0.93194 0.93225 0.76156 0.03340 0.07396 0.24400 1.17441 0.81411 0.75898 0.51146 0.94533 0.92079 0.74731 0.15325 -0.02624 0.23594 1.17418 0.81435 0.72426 0.82066 0.91384 0.95449 0.87227 0.18056 0.24827 0.17206 0.50951 0.20511 0.51246 0.21575 0.51925 0.24922 0.51969 0.25092 0.49102 0.17825 0.49004 0.16693 0.51925 0.24944 0.49033 0.18180 0.48648 0.16814 0.50261 0.23892 0.50553 0.23003 0.50642 0.20976 0.50743 0.22072 -2.5027 -2.0924 -0.8786 3.3784 -116.4635 -115.9645 -136.8682 -5.4981 4.1971 -0.7377 6.6352 7.1342 -13.7695 -5.4981 4.1971 -0.7377 191.5528 4.2287 37.4509 27.7966 50.9910 -0.9268 28.0601 -8.4051 21.8799 -10.4205 -9774.5321 -1380.2171 -443.5476 -290.7456 -213.9945 -206.5559 -79.2419 -33.0997 -13.1772 -1898.6484 -1965.3026 -377.2855 1.6265 -13.9721 27.2298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2616999999998 AuxInfo=1/0/N:22,21,19,20,16,17,13,14,9,15,12,18,11,10,7,6,8,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:35SN2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3;s2s5s9;s2s4;s4s6s9;s11;s3;s5s7s14;s13;s13;s1s8s14;s16;s17;s19s20;s1;s16;s17;s19;s20;s6;s6;s21;s7;s7;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759082 0.000000 3.086936 3.712156 0.000000 6.558291 2.459891 3.676112 0.000000 5.379285 2.369564 2.864578 4.186767 0.000000 4.900963 4.190152 2.805388 2.353394 4.864776 0.000000 4.814379 4.703741 3.677863 6.298616 2.334669 6.354988 0.000000 2.775216 6.406357 3.624968 7.193894 4.295293 6.324768 2.652479 0.000000 4.438590 2.460090 1.362954 2.443734 2.440203 2.429728 4.087261 4.751932 0.000000 5.446352 1.376971 2.465784 2.816159 1.370966 3.725007 3.577803 5.049255 1.448918 0.000000 7.159691 1.363075 4.101227 1.390186 3.591776 3.603555 5.891356 7.282465 2.739229 2.334176 0.000000 5.221224 2.824227 2.442218 1.353814 3.735698 1.366236 5.535407 6.046431 1.451978 2.475457 2.342161 0.000000 8.636885 2.431282 5.585721 2.442439 4.800837 4.795789 7.134795 8.713023 4.224301 3.686709 1.485385 3.679594 0.000000 2.898872 4.163887 1.352537 4.777458 2.488372 4.156325 2.463804 2.422573 2.333910 2.788118 4.905036 3.671278 6.361519 0.000000 4.290486 3.604326 2.444509 4.972839 1.366648 5.026958 1.360120 2.929599 2.728798 2.343803 4.677490 4.177979 6.006953 1.479328 0.000000 9.499795 2.816902 6.430124 3.747195 5.006109 6.077552 7.280241 9.200397 5.094971 4.193772 2.517335 4.857177 1.421963 6.979124 6.335054 0.000000 9.362041 3.734875 6.411419 2.824203 6.079270 4.994385 8.399434 9.767554 5.087655 4.858586 2.525271 4.177845 1.421314 7.363400 7.202319 2.455344 0.000000 1.869988 5.640623 2.437228 6.094580 3.836370 5.057321 2.949070 1.315410 3.685865 4.265241 6.346639 4.879021 7.814382 1.477765 2.584904 8.454808 8.766896 0.000000 10.884672 4.225928 7.815340 4.896210 6.383759 7.249487 8.626704 10.602898 6.469977 5.602788 3.810775 6.110465 2.453802 8.387691 7.724844 1.409031 2.828679 9.863008 0.000000 10.765766 4.885664 7.800895 4.234084 7.255201 6.371577 9.589081 11.098551 6.465150 6.116255 3.816970 5.587698 2.454400 8.710320 8.450175 2.829512 1.409882 10.132182 2.450660 0.000000 11.463755 5.085941 8.421050 5.095347 7.389227 7.379443 9.693974 11.480099 7.060216 6.430957 4.321499 6.419810 2.836132 9.166210 8.682393 2.449375 2.449004 10.628666 1.416412 1.415751 0.000000 1.890707 6.502848 3.158700 6.045131 5.526978 4.412956 5.468021 4.005579 4.261199 5.342993 6.729195 4.796236 8.129320 3.386653 4.712372 9.058342 8.739772 2.943160 10.386560 10.111271 10.866383 0.000000 9.165865 2.429255 6.138681 4.071903 4.295125 6.277143 6.474037 8.575549 4.877964 3.737777 2.697242 4.960210 2.163877 6.487437 5.657730 1.094049 3.434846 7.951269 2.192213 3.923179 3.452238 8.829833 0.000000 8.919006 4.064548 6.110242 2.438099 6.280089 4.284678 8.536511 9.621566 4.870620 4.961029 2.715751 3.722210 2.166288 7.201839 7.262354 3.436712 1.093613 8.530984 3.922030 2.189086 3.449310 8.251630 4.320421 0.000000 11.607796 4.866475 8.551766 5.871595 6.821932 8.219475 8.957774 11.105815 7.236179 6.222547 4.688675 7.024902 3.445880 8.995697 8.186218 2.173101 3.924344 10.464807 1.095666 3.443610 2.180954 11.153622 2.530451 5.017681 0.000000 11.409219 5.860926 8.528254 4.873023 8.223826 6.807101 10.552336 11.934262 7.228455 7.028400 4.697586 6.204464 3.446664 9.524231 9.371993 3.925292 2.174471 10.911564 3.443797 1.095782 2.180415 10.695228 5.018939 2.526401 4.349229 0.000000 5.758761 4.775847 3.822997 2.554937 5.758738 1.017706 7.350334 7.324596 3.355451 4.537552 3.933683 2.065644 4.888589 5.173995 6.013532 6.261560 4.790855 6.049277 7.302568 6.092176 7.235230 5.172300 6.625566 3.917747 8.330684 6.373868 0.000000 3.993031 4.761855 2.431792 3.267905 4.959481 1.019850 6.095556 5.674339 2.591108 4.023348 4.401778 2.061332 5.693696 3.731136 4.839197 6.913613 5.986890 4.384839 8.141834 7.373645 8.346108 3.636979 7.005603 5.302029 9.077162 7.825670 1.779800 0.000000 12.557442 6.155421 9.517002 6.164568 8.432362 8.421694 10.720410 12.557765 8.156303 7.509860 5.417626 7.498038 3.932262 10.254805 9.740763 3.441872 3.441743 11.719162 2.182731 2.182087 1.096129 11.936679 4.361636 4.358146 2.513002 2.512262 8.225309 9.400065 0.000000 5.832059 4.762918 4.487015 6.666106 2.494770 7.031398 1.019726 3.599330 4.662377 3.857909 6.055194 6.076940 7.157958 3.380237 2.047227 7.102573 8.496074 3.968280 8.385290 9.592854 9.548418 6.413585 6.197072 8.759334 8.597169 10.603706 7.998151 6.878853 10.531645 0.000000 4.339945 5.607829 3.935368 6.981148 3.262155 6.717940 1.040642 1.814564 4.636048 4.388839 6.722206 6.073738 8.029444 2.596292 2.049236 8.257136 9.245849 2.511365 9.619101 10.479345 10.650600 5.226029 7.482628 9.302256 9.978968 11.413241 7.732197 6.307251 11.690504 1.830941 0.000000 2.769094 7.405856 4.415376 8.060605 5.325257 6.986976 3.616910 1.036087 5.634203 6.040123 8.234849 6.856113 9.681313 3.333673 3.960545 10.208163 10.695639 1.982224 11.612839 12.043646 12.465811 4.146560 9.599044 10.497066 12.128996 12.852901 7.959709 6.240170 13.547699 4.511027 2.684901 0.000000 2.428190 7.398428 4.055532 6.656645 6.575250 4.788196 6.540396 4.894860 5.108350 6.293845 7.485488 5.420154 8.849097 4.414631 5.783726 9.865332 9.326792 3.885607 11.160446 10.689083 11.538386 1.101381 9.717650 8.737961 11.976199 11.187066 5.394922 3.960883 12.595105 7.498474 6.250052 4.878918 0.000000 2.480341 5.596820 2.468684 4.980163 4.932278 3.413350 5.324620 4.350759 3.368979 4.530890 5.711147 3.762098 7.088727 3.067097 4.347566 8.067592 7.656531 3.127273 9.375932 9.026156 9.807930 1.097694 7.907198 7.158139 10.176993 9.599338 4.183629 2.751296 10.874944 6.216828 5.287487 4.719362 1.810466 0.000000 2.491935 6.725597 3.675975 6.559673 5.585988 5.207769 5.332167 3.958615 4.709318 5.574002 7.081622 5.393212 8.449378 3.622969 4.740093 9.262568 9.146703 3.121784 10.584229 10.483933 11.144047 1.099814 8.955693 8.749517 11.284374 11.116945 5.988680 4.540608 12.202751 6.223974 5.064094 4.059771 1.801873 1.813006 0.000000 0.6578397 0.1207717 0.1041414 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= 236 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 10957 LenP2D= 34590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.83D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1320.99046962374 -1320.91452712399 0.075942499753 -1321.19481869337 -0.280291569383 -1321.29584325930 -0.101024565928 -1321.33523869616 -0.039395436865 -1321.34060999756 -0.005371301401 -1321.34146802504 -0.000858027473 -1321.34155684465 -0.000088819612 -1321.34158336624 -0.000026521591 -1321.34164686820 -0.000063501966 -1321.34164548444 0.000001383765 -1321.34164738768 -0.000001903237 -1321.34164747303 -0.000000085357 -1321.34164752913 -0.000000056097 -1321.34164753175 -0.000000002616 -1321.34164753188 -0.000000000129 -1321.34164753190 -0.000000000024 -1321.34164753186 0.000000000044 -1321.34164753 18 1.316494839377e+03 -6.649509447646e+03 2.235105814357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84648337e-01 -8.23226781e-01 -3.45678878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 7 7 7 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 -0.031726935 -0.017853322 0.006751228 -0.002377522 0.008326222 -0.000826549 0.011354442 -0.012859023 -0.000684243 -0.003747454 -0.004107935 0.000465922 0.000892289 -0.000177483 -0.001400811 -0.003943276 0.005983376 0.001704521 -0.001059798 -0.003521243 0.006838528 0.003482876 0.033592434 0.023257852 0.008718644 -0.000565801 0.001157636 0.001189688 -0.006034216 0.002012956 -0.011880533 -0.003039592 0.001307991 0.010530527 0.001136704 -0.002831694 -0.013212492 -0.001341085 0.000966288 -0.003532694 0.019366872 0.001573035 0.004131005 0.001900301 -0.002465308 -0.005310644 0.012146200 -0.001198719 -0.002240527 -0.011600695 0.001603049 0.008990154 -0.005886622 -0.010660101 0.001442406 0.009071995 -0.001050436 0.004416390 -0.007800736 0.000521461 0.012402349 0.000890171 -0.000854239 0.022050715 -0.008181635 -0.019773048 -0.001917300 -0.003175913 0.000379753 -0.002804304 0.001133868 0.000142689 0.001898552 0.004168265 -0.000511358 0.003046809 -0.003897154 0.000181446 0.008828957 -0.002634760 -0.000653310 -0.009198330 0.002655746 -0.000431824 0.004712778 0.000525398 -0.000325267 0.007721122 0.001534458 -0.003273070 -0.008789233 -0.006378226 0.002048041 -0.011925122 -0.006138829 -0.003923349 -0.002986625 -0.000328145 -0.000102239 0.000900059 -0.000370429 0.001278727 -0.000056976 0.003460835 -0.001225555 0.033592434 0.008197023 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1321.36077132635 -1321.36078872549 -0.000017399131 -1321.36078800690 0.000000718585 -1321.36080126443 -0.000013257527 -1321.36080116474 0.000000099692 -1321.36080139062 -0.000000225885 -1321.36080178680 -0.000000396177 -1321.36080181847 -0.000000031668 -1321.36080181929 -0.000000000820 -1321.36080181939 -0.000000000106 -1321.36080181941 -0.000000000020 -1321.36080181941 -0.000000000002 -1321.36080182 12 1.315953391152e+03 -6.626101985845e+03 2.223785211409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098836 -14.038128 -14.034403 -14.018689 -14.017265 -14.005753 -13.999345 -13.990964 -10.003470 -10.002882 -9.999155 -9.983907 -9.979238 -9.973811 -9.957722 -9.929547 -9.912045 -9.907086 -9.903401 -9.902423 -9.900500 -9.898300 -7.699659 -5.723209 -5.718144 -5.708537 -0.936730 -0.907074 -0.877827 -0.863971 -0.858374 -0.821898 -0.788614 -0.773060 -0.729710 -0.715680 -0.687330 -0.670197 -0.641875 -0.620269 -0.608217 -0.590719 -0.564441 -0.544395 -0.537990 -0.522808 -0.514097 -0.507431 -0.478101 -0.463886 -0.450888 -0.444763 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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-1961.0345 -1973.6937 -397.5174 28.6337 -3.3563 -21.4982 0 -1321.3608018 4.651E-9 4.495E-5 6.0995218,4.3668556,-10.4663773,-2.6949976,3.972028,1.6906987 C01 [X(C14H13N7S1)] -1.066951 -0.9786666 -0.4744365 @ -0.000082401 0.000021395 0.000082389 0.000021566 0.000026954 0.000046150 -0.000046853 -0.000031033 0.000006602 -0.000026963 0.000007143 -0.000023414 -0.000056444 0.000044380 -0.000008163 -0.000014967 -0.000016534 -0.000025986 -0.000079308 -0.000024881 -0.000039324 0.000019009 -0.000075552 -0.000019672 0.000061276 0.000049632 0.000003277 -0.000037902 -0.000062625 -0.000129724 0.000007427 -0.000014279 -0.000008275 0.000023528 0.000001612 0.000084741 -0.000008753 -0.000003924 0.000002858 0.000020118 -0.000029998 -0.000103515 0.000047115 -0.000007095 0.000185704 0.000003152 0.000012807 0.000000736 0.000005695 -0.000016307 -0.000000977 -0.000060075 0.000137201 0.000061241 -0.000006928 0.000008795 -0.000000738 -0.000000422 -0.000012071 -0.000001707 0.000007657 -0.000003107 -0.000004045 0.000088604 -0.000089301 -0.000151819 -0.000002550 -0.000005211 -0.000003967 -0.000004561 0.000002727 -0.000002252 0.000005494 0.000002886 -0.000004308 0.000005009 -0.000006411 -0.000002131 0.000011023 0.000002776 -0.000001441 -0.000014260 0.000015702 0.000002896 0.000006067 -0.000000841 -0.000001992 0.000000852 0.000010705 -0.000003690 0.000098727 0.000025267 -0.000010477 0.000044781 -0.000016593 -0.000003770 -0.000023133 -0.000000321 0.000037046 -0.000000458 0.000014713 0.000020404 -0.000011120 0.000031386 0.000017346 298.2616999999998 AuxInfo=1/0/N:22,21,19,20,16,17,13,14,9,15,12,18,11,10,7,6,8,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:35SN2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3;s2s5s9;s2s4;s4s6s9;s11;s3;s5s7s14;s13;s13;s1s8s14;s16;s17;s19s20;s1;s16;s17;s19;s20;s6;s6;s21;s7;s7;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000252180 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H13N7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2616999999998 0 1 AuxInfo=1/0/N:22,21,19,20,16,17,13,14,9,15,12,18,11,10,7,6,8,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:35SN2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3;s2s5s9;s2s4;s4s6s9;s11;s3;s5s7s14;s13;s13;s1s8s14;s16;s17;s19s20;s1;s16;s17;s19;s20;s6;s6;s21;s7;s7;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8931.inp" -scrdir="/scratch/" chk=000252180-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 000252180 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 32 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000058 0.081840 0.018535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.852839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1765.0025137975 254 592 254 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2616999999998 AuxInfo=1/0/N:22,21,19,20,16,17,13,14,9,15,12,18,11,10,7,6,8,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:35SN2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3;s2s5s9;s2s4;s4s6s9;s11;s3;s5s7s14;s13;s13;s1s8s14;s16;s17;s19s20;s1;s16;s17;s19;s20;s6;s6;s21;s7;s7;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.759083 0.000000 3.086935 3.712157 0.000000 6.558291 2.459892 3.676112 0.000000 5.379285 2.369565 2.864578 4.186767 0.000000 4.900964 4.190152 2.805388 2.353394 4.864776 0.000000 4.814379 4.703741 3.677864 6.298616 2.334670 6.354988 0.000000 2.775216 6.406358 3.624968 7.193894 4.295293 6.324769 2.652479 0.000000 4.438590 2.460091 1.362955 2.443733 2.440203 2.429728 4.087261 4.751932 0.000000 5.446353 1.376971 2.465785 2.816159 1.370966 3.725008 3.577803 5.049256 1.448918 0.000000 7.159691 1.363075 4.101227 1.390187 3.591776 3.603555 5.891356 7.282465 2.739228 2.334175 0.000000 5.221224 2.824228 2.442218 1.353814 3.735699 1.366236 5.535407 6.046431 1.451978 2.475457 2.342161 0.000000 8.636885 2.431282 5.585722 2.442439 4.800837 4.795789 7.134796 8.713023 4.224301 3.686709 1.485385 3.679594 0.000000 2.898872 4.163888 1.352538 4.777458 2.488372 4.156325 2.463804 2.422573 2.333911 2.788119 4.905036 3.671279 6.361520 0.000000 4.290485 3.604327 2.444509 4.972839 1.366648 5.026958 1.360121 2.929599 2.728799 2.343804 4.677490 4.177979 6.006954 1.479327 0.000000 9.499795 2.816901 6.430125 3.747195 5.006109 6.077552 7.280241 9.200397 5.094971 4.193772 2.517335 4.857178 1.421963 6.979125 6.335055 0.000000 9.362041 3.734875 6.411420 2.824203 6.079270 4.994384 8.399434 9.767554 5.087655 4.858585 2.525271 4.177845 1.421314 7.363401 7.202319 2.455344 0.000000 1.869988 5.640623 2.437227 6.094579 3.836370 5.057321 2.949071 1.315411 3.685865 4.265242 6.346639 4.879021 7.814382 1.477765 2.584903 8.454807 8.766895 0.000000 10.884672 4.225928 7.815340 4.896211 6.383759 7.249487 8.626703 10.602898 6.469977 5.602787 3.810775 6.110465 2.453802 8.387691 7.724844 1.409030 2.828679 9.863008 0.000000 10.765766 4.885663 7.800895 4.234084 7.255200 6.371577 9.589081 11.098551 6.465150 6.116254 3.816969 5.587698 2.454399 8.710320 8.450175 2.829511 1.409882 10.132181 2.450660 0.000000 11.463755 5.085940 8.421051 5.095348 7.389227 7.379443 9.693974 11.480099 7.060215 6.430956 4.321499 6.419811 2.836132 9.166210 8.682394 2.449374 2.449004 10.628666 1.416412 1.415752 0.000000 1.890707 6.502848 3.158699 6.045131 5.526978 4.412957 5.468021 4.005580 4.261198 5.342993 6.729195 4.796236 8.129320 3.386653 4.712371 9.058341 8.739771 2.943160 10.386559 10.111270 10.866383 0.000000 9.165865 2.429254 6.138681 4.071904 4.295125 6.277144 6.474037 8.575548 4.877964 3.737777 2.697242 4.960211 2.163877 6.487437 5.657730 1.094050 3.434847 7.951268 2.192213 3.923179 3.452238 8.829833 0.000000 8.919006 4.064547 6.110243 2.438099 6.280088 4.284677 8.536510 9.621566 4.870619 4.961028 2.715751 3.722210 2.166288 7.201839 7.262354 3.436711 1.093612 8.530984 3.922030 2.189086 3.449311 8.251629 4.320421 0.000000 11.607796 4.866474 8.551767 5.871595 6.821932 8.219475 8.957773 11.105815 7.236179 6.222546 4.688675 7.024902 3.445880 8.995697 8.186218 2.173101 3.924344 10.464807 1.095666 3.443609 2.180953 11.153621 2.530451 5.017680 0.000000 11.409219 5.860925 8.528254 4.873023 8.223825 6.807101 10.552335 11.934261 7.228454 7.028399 4.697586 6.204463 3.446663 9.524231 9.371993 3.925292 2.174470 10.911564 3.443797 1.095781 2.180415 10.695228 5.018939 2.526401 4.349229 0.000000 5.758761 4.775847 3.822997 2.554936 5.758738 1.017706 7.350335 7.324596 3.355450 4.537552 3.933683 2.065644 4.888590 5.173996 6.013532 6.261560 4.790855 6.049277 7.302568 6.092176 7.235231 5.172300 6.625566 3.917747 8.330684 6.373868 0.000000 3.993030 4.761855 2.431791 3.267904 4.959481 1.019851 6.095556 5.674339 2.591108 4.023348 4.401778 2.061331 5.693697 3.731136 4.839196 6.913613 5.986890 4.384838 8.141834 7.373645 8.346108 3.636979 7.005603 5.302030 9.077162 7.825670 1.779801 0.000000 12.557442 6.155421 9.517002 6.164569 8.432362 8.421694 10.720410 12.557765 8.156303 7.509859 5.417627 7.498039 3.932261 10.254806 9.740764 3.441872 3.441743 11.719162 2.182731 2.182087 1.096129 11.936679 4.361636 4.358146 2.513002 2.512261 8.225310 9.400065 0.000000 5.832059 4.762918 4.487015 6.666105 2.494769 7.031398 1.019726 3.599330 4.662377 3.857909 6.055193 6.076939 7.157958 3.380236 2.047227 7.102573 8.496074 3.968280 8.385290 9.592853 9.548417 6.413584 6.197071 8.759333 8.597169 10.603705 7.998151 6.878853 10.531645 0.000000 4.339946 5.607830 3.935369 6.981148 3.262155 6.717941 1.040642 1.814564 4.636048 4.388839 6.722206 6.073739 8.029445 2.596292 2.049236 8.257136 9.245849 2.511365 9.619101 10.479345 10.650600 5.226030 7.482627 9.302256 9.978968 11.413241 7.732198 6.307251 11.690505 1.830941 0.000000 2.769094 7.405856 4.415376 8.060605 5.325257 6.986977 3.616911 1.036088 5.634204 6.040124 8.234849 6.856113 9.681313 3.333673 3.960545 10.208163 10.695639 1.982224 11.612839 12.043646 12.465811 4.146560 9.599044 10.497066 12.128996 12.852901 7.959709 6.240169 13.547700 4.511028 2.684901 0.000000 2.428189 7.398428 4.055532 6.656644 6.575250 4.788196 6.540396 4.894860 5.108350 6.293846 7.485488 5.420153 8.849097 4.414631 5.783725 9.865332 9.326791 3.885606 11.160446 10.689082 11.538386 1.101381 9.717649 8.737961 11.976199 11.187066 5.394922 3.960883 12.595105 7.498474 6.250052 4.878918 0.000000 2.480341 5.596821 2.468684 4.980163 4.932278 3.413351 5.324620 4.350759 3.368979 4.530890 5.711148 3.762097 7.088728 3.067097 4.347566 8.067593 7.656531 3.127272 9.375932 9.026156 9.807931 1.097693 7.907198 7.158139 10.176993 9.599338 4.183629 2.751296 10.874944 6.216828 5.287488 4.719362 1.810465 0.000000 2.491935 6.725597 3.675974 6.559672 5.585988 5.207769 5.332168 3.958615 4.709319 5.574003 7.081622 5.393211 8.449378 3.622970 4.740092 9.262569 9.146702 3.121784 10.584228 10.483933 11.144047 1.099814 8.955693 8.749516 11.284374 11.116945 5.988680 4.540608 12.202751 6.223974 5.064095 4.059772 1.801872 1.813005 0.000000 C14H13N7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2616999999998 AuxInfo=1/0/N:22,21,19,20,16,17,13,14,9,15,12,18,11,10,7,6,8,3,4,5,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,20.2,21.2/rA:35SN2N2N2N2NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s3;s2s5s9;s2s4;s4s6s9;s11;s3;s5s7s14;s13;s13;s1s8s14;s16;s17;s19s20;s1;s16;s17;s19;s20;s6;s6;s21;s7;s7;s8;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6578396 0.1207717 0.1041414 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= 13203 NPrTT= 67661 LenC2= 10957 LenP2D= 34590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.83D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1321.04369562140 -1321.00294241274 0.040753208664 -1321.24546626718 -0.242523854440 -1321.26130791344 -0.015841646261 -1321.35342457039 -0.092116656949 -1321.35954336710 -0.006118796716 -1321.36063326899 -0.001089901885 -1321.36077046863 -0.000137199639 -1321.36083541644 -0.000064947811 -1321.36083840734 -0.000002990901 -1321.36082737015 0.000011037193 -1321.36082726640 0.000000103745 -1321.36082763745 -0.000000371052 -1321.36082790261 -0.000000265160 -1321.36082794661 -0.000000043997 -1321.36082794817 -0.000000001563 -1321.36082794830 -0.000000000128 -1321.36082794832 -0.000000000024 -1321.36082794833 -0.000000000003 -1321.36082795 19 1.315953226706e+03 -6.626101356984e+03 2.223784788532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711462. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.79D+03 3.00D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.45D+02 2.64D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.28D+00 1.18D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.41D-03 2.45D-03. 88 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.11D-07 6.23D-05. 21 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.99D-11 3.91D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.74D-15 9.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 531 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.086 22.857 250.873 -8.239 4.376 99.189 905.624 120.380 617.072 -31.160 22.970 160.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3082.800S Thu Feb 8 03:13:22 2018 -88.09884 -14.03814 -14.03441 -14.01869 -14.01726 -14.00575 -13.99935 -13.99097 -10.00348 -10.00288 -9.99915 -9.98391 -9.97925 -9.97382 -9.95772 -9.92955 -9.91205 -9.90709 -9.90340 -9.90243 -9.90051 -9.89830 -7.69966 -5.72321 -5.71814 -5.70854 -0.93673 -0.90708 -0.87783 -0.86397 -0.85838 -0.82190 -0.78862 -0.77306 -0.72971 -0.71568 -0.68733 -0.67020 -0.64188 -0.62027 -0.60822 -0.59072 -0.56444 -0.54440 -0.53799 -0.52281 -0.51410 -0.50743 -0.47810 -0.46389 -0.45089 -0.44477 -0.43826 -0.42608 -0.41865 -0.41075 -0.39994 -0.39109 -0.38775 -0.38658 -0.37722 -0.37243 -0.36720 -0.34962 -0.33907 -0.31619 -0.31524 -0.30545 -0.29744 -0.29415 -0.27689 -0.26901 -0.25357 -0.25234 -0.22470 -0.22251 -0.22210 -0.21235 -0.20976 -0.20704 -0.19143 -0.12447 -0.07589 -0.06880 -0.03686 -0.02749 -0.00941 -0.00367 0.00616 0.04368 0.05362 0.07969 0.08882 0.10097 0.10317 0.10832 0.12003 0.13236 0.13546 0.13651 0.13977 0.14497 0.15332 0.15774 0.16423 0.17226 0.18043 0.18843 0.19110 0.19625 0.20990 0.21699 0.22059 0.22704 0.22930 0.23945 0.24557 0.25034 0.25668 0.26131 0.27041 0.27246 0.27911 0.28744 0.29144 0.29301 0.29698 0.30718 0.32456 0.32780 0.33495 0.33600 0.33779 0.34750 0.35346 0.35688 0.36508 0.36764 0.37022 0.37552 0.38527 0.39104 0.39559 0.39974 0.40129 0.41060 0.41116 0.41638 0.42713 0.43064 0.43480 0.44671 0.44930 0.45916 0.46015 0.46546 0.47282 0.48096 0.48785 0.49316 0.51120 0.51767 0.54357 0.54498 0.55109 0.56313 0.57670 0.58180 0.58745 0.60644 0.61092 0.62059 0.62996 0.63801 0.64141 0.64687 0.65573 0.66918 0.68987 0.69651 0.71639 0.72415 0.72747 0.73091 0.75599 0.76082 0.77412 0.78832 0.81238 0.82669 0.85542 0.86569 0.88646 0.90021 0.90422 0.93550 0.94311 0.95239 0.97516 0.97697 1.00162 1.01065 1.01842 1.03683 1.05789 1.06664 1.07130 1.08067 1.08759 1.09531 1.12471 1.13555 1.14313 1.15824 1.17079 1.19875 1.21227 1.21905 1.29420 1.35359 1.36767 1.37463 1.43519 1.46883 1.50677 1.50889 1.54291 1.56558 5.12383 5.14398 5.19127 7.44339 22.28413 22.38291 22.41225 22.51320 22.52967 22.56039 22.56572 22.57977 22.60685 22.63550 22.66932 22.69137 22.69806 22.78457 31.46367 31.47318 31.49066 31.53697 31.54233 31.57380 31.59769 191.69251 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S N N N 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 0.191906 -0.008156 -0.020206 -0.061870 0.004256 -0.615093 -0.615808 -0.389520 -0.142302 -0.030017 -0.120985 0.110098 0.304620 0.163797 0.074129 -0.352799 -0.351148 -0.349788 -0.230612 -0.230995 -0.230689 -0.839632 0.287862 0.272583 0.227485 0.225148 0.331302 0.354168 0.227670 0.323307 0.403272 0.273264 0.256582 0.289920 0.268252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S N N N N N N N C C C C C C C C C C C C C C 0.191906 -0.008156 -0.020206 -0.061870 0.004256 0.070377 0.110772 -0.116256 -0.142302 -0.030017 -0.120985 0.110098 0.304620 0.163797 0.074129 -0.064936 -0.078566 -0.349788 -0.003128 -0.005848 -0.003019 -0.024878 0.00000 1.10226063e+00 -9.85602618e-01 3.66016271e-01 4.68086140e+02 2.28568540e+01 2.50872601e+02 -8.23916377e+00 4.37639087e+00 9.91891909e+01 -0.0021 -0.0008 -0.0007 2.2244 4.8513 6.0847 26.1220 40.8384 60.1731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1159 40.8118 60.1725 76.8411 82.7289 102.4333 109.2096 133.3723 137.8149 167.7401 202.6777 221.6770 232.4607 277.4414 282.1110 308.6504 315.9823 332.7405 406.5497 410.4080 426.4150 456.3282 473.5669 484.8656 490.3475 545.3297 551.8794 585.3973 604.8569 612.5978 615.6811 622.1924 638.4830 650.7714 665.2132 673.2526 693.0158 710.7610 747.0454 757.4195 762.5558 797.3579 822.9409 838.4238 839.8513 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