Gaussian 09 GINC-KIMIK2029 CBGUSER 000208118 EM64L-G09RevD.01 10-Nov-2017 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 236.14269999999988 0 1 AuxInfo=1/0/N:16,17,18,10,8,9,13,11,14,15,12,6,7,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s4s7;s1s4s5;s11;s2s5s13;s3s6s7;s10;s4;s5;s8;s8;s9;s9;s10;s10;s6;s13;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12960.inp" -scrdir="/scratch/" chk=000208118.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 000208118 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 13 13 16 16 16 17 17 17 18 18 18 12 14 15 11 12 17 12 14 18 9 15 25 11 15 27 9 10 19 20 21 22 16 23 24 13 14 26 28 29 30 31 32 33 34 35 36 1.2177 1.2113 1.2116 1.4168 1.4495 1.4842 1.4016 1.4592 1.4882 1.4909 1.4134 1.0192 1.4199 1.4443 1.0228 1.5333 1.5337 1.1089 1.1099 1.1137 1.1183 1.5265 1.1085 1.1067 1.3643 1.4407 1.1024 1.0965 1.0962 1.0966 1.102 1.1154 1.1017 1.103 1.1079 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 12 12 12 14 9 9 15 11 11 15 9 9 9 10 10 19 6 6 6 8 8 21 8 8 8 16 16 23 4 4 7 1 1 4 11 11 14 2 2 5 3 3 6 10 10 10 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 17 17 14 18 18 15 25 25 15 27 27 10 19 20 19 20 20 8 21 22 21 22 22 16 23 24 23 24 24 7 13 13 4 5 5 14 26 26 5 13 13 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.3788 122.4742 116.1467 124.3943 116.3123 119.2927 116.8764 113.9855 119.3904 123.8157 117.6172 118.0927 113.0192 110.1658 108.7561 110.2554 109.5821 104.7193 113.2548 106.755 108.6819 111.2656 109.8416 106.7821 111.494 109.8773 110.2906 109.601 109.4621 105.9632 116.4814 119.5531 123.947 118.9041 124.7076 116.3883 124.1259 121.3475 114.5222 117.3593 128.483 114.1573 123.9403 123.1366 112.789 111.7951 111.2734 111.7293 107.3464 107.1981 107.2409 111.2898 109.4898 111.3319 106.7708 110.9743 106.7678 110.6416 109.3812 110.6258 108.8015 108.5193 108.827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 17 17 11 11 17 17 11 11 11 12 12 12 14 14 18 18 12 12 18 18 12 12 12 14 14 14 15 15 15 25 25 25 9 9 25 25 15 15 27 27 11 11 27 27 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 23 23 23 24 24 24 4 4 7 7 11 11 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 9 9 9 9 9 9 15 15 15 15 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 7 13 7 13 1 5 1 5 31 32 33 31 32 33 1 4 1 4 2 13 2 13 34 35 36 34 35 36 8 21 22 8 21 22 3 7 3 7 4 13 4 13 3 6 3 6 6 21 22 6 21 22 6 21 22 16 23 24 16 23 24 16 23 24 28 29 30 28 29 30 28 29 30 14 26 14 26 2 5 2 5 178.0215 -0.4767 -2.1895 179.3122 -179.8313 0.1048 0.3671 -179.6968 -60.6509 -178.4527 63.7237 119.1484 1.3465 -116.4771 -179.8549 0.2131 -0.1519 179.9161 -179.9487 -0.1556 0.3565 -179.8503 -60.048 -179.8899 60.2466 119.671 -0.1709 -120.0344 88.4394 -148.7652 -33.9241 -57.4218 65.3737 -179.7852 14.2125 -169.8884 158.1633 -25.9376 173.4733 -8.1016 1.5422 179.9674 -3.4768 -179.4139 168.4186 -7.5186 72.5426 -47.7189 -165.7415 -51.2892 -171.5507 70.4267 -165.5296 74.209 -43.8137 178.7452 57.0261 -59.4268 -57.4723 -179.1913 64.3557 57.2824 -64.4366 179.1104 59.8479 179.8658 -60.2953 -178.2731 -58.2552 61.5837 -62.4581 57.5598 177.3986 0.5532 -178.6371 -177.8264 2.9833 179.5229 -0.2425 -1.2372 178.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8818 LenP2D= 28056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.74D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00295 0.00321 0.00410 0.00457 0.00525 0.00621 0.00651 0.00985 0.01021 0.01076 0.01242 0.01260 0.01331 0.01419 0.01814 0.01935 0.02078 0.03370 0.03542 0.03674 0.04060 0.04510 0.04756 0.04833 0.05294 0.05416 0.05491 0.05576 0.07078 0.07333 0.07637 0.07702 0.08316 0.08538 0.09504 0.12148 0.12383 0.12938 0.15358 0.15779 0.15917 0.15985 0.15990 0.16000 0.16001 0.16004 0.16026 0.16059 0.16131 0.16243 0.21775 0.21996 0.22065 0.22261 0.22841 0.23379 0.24359 0.24884 0.24948 0.24999 0.25188 0.25356 0.28396 0.29049 0.29297 0.29652 0.30263 0.31819 0.32194 0.32236 0.32603 0.32675 0.32752 0.32818 0.32931 0.33048 0.33354 0.33366 0.33415 0.33469 0.33577 0.33863 0.34061 0.34092 0.34326 0.34801 0.36305 0.37612 0.38514 0.39581 0.41208 0.42557 0.43527 0.43900 0.45429 0.48559 0.51098 0.58955 0.78791 0.97531 0.99192 RFO step: Lambda=-3.55657348D-07. 1 2 3 0.00177125 0.00000136 0.00000000 0.00000075 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.39389 2.39432 2.38396 2.66572 2.70285 2.78833 2.63425 2.74081 2.79582 2.79024 2.62760 1.92910 2.65651 2.69365 1.92830 2.92231 2.92055 2.09232 2.09558 2.09226 2.08462 2.91760 2.09796 2.09744 2.61234 2.73440 2.05496 2.08978 2.08847 2.09019 2.09178 2.08014 2.09085 2.08342 2.07843 2.08332 2.12111 2.13670 2.02537 2.18014 2.03406 2.06899 2.10497 2.05799 2.11041 2.20947 2.03432 2.03882 1.99063 1.89838 1.88212 1.92130 1.90589 1.86073 1.98458 1.88734 1.86098 1.92408 1.91521 1.88838 1.96483 1.90811 1.91272 1.91073 1.90262 1.86198 1.99485 2.10968 2.17864 2.11158 2.14293 2.02867 2.11684 2.09881 2.06753 2.08993 2.18333 2.00992 2.15191 2.16587 1.96533 1.93657 1.94671 1.93561 1.88265 1.87766 1.88194 1.94793 1.85843 1.94616 1.88655 1.93043 1.89107 1.92311 1.86429 1.92339 1.93072 1.89167 1.93095 3.13898 0.00184 0.00029 -3.13685 3.13807 -0.00526 -0.00625 3.13361 -1.09689 3.13131 1.07184 2.04746 -0.00752 -2.06699 -3.14081 0.00255 -0.00162 -3.14145 3.14123 0.00331 0.00209 -3.13583 -1.04574 3.13944 1.04100 2.09360 -0.00440 -2.10284 1.63671 -2.50349 -0.47625 -1.35618 0.78681 2.81404 0.01564 -3.13800 3.00404 -0.14960 -3.12093 0.01601 0.05819 -3.08805 -0.07630 3.07746 3.02769 -0.10175 1.11271 -1.00997 -3.08813 -1.03906 3.12144 1.04328 -3.05053 1.10998 -0.96818 3.11517 0.98756 -1.04749 -1.02872 3.12685 1.09181 1.00843 -1.11918 3.12896 1.05085 -3.13286 -1.03494 -3.10620 -1.00674 1.09119 -1.07541 1.02405 3.12198 0.00459 -3.13064 -3.13206 0.01589 3.13858 -0.00690 -0.00926 3.12844 -0.00014 -0.00007 -0.00007 0.00011 -0.00007 -0.00005 0.00008 0.00005 -0.00002 0.00001 -0.00002 0.00005 0.00001 0.00007 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00008 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00006 0.00008 -0.00014 0.00004 -0.00007 0.00002 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00007 -0.00005 0.00002 0.00002 -0.00003 0.00008 -0.00005 -0.00004 0.00002 0.00005 -0.00007 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00005 0.00002 -0.00005 -0.00002 -0.00003 0.00005 0.00003 -0.00002 0.00007 0.00004 -0.00002 -0.00002 0.00001 0.00004 -0.00005 0.00009 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0.00020 0.00001 0.00005 -0.00007 0.00002 0.00009 -0.00010 0.00001 -0.00015 0.00008 0.00007 -0.00008 0.00002 0.00008 0.00003 0.00000 -0.00004 -0.00014 -0.00008 0.00006 0.00023 0.00018 -0.00025 -0.00005 -0.00004 -0.00005 0.00004 0.00003 0.00006 -0.00042 -0.00040 -0.00059 -0.00057 0.00031 0.00041 0.00047 0.00057 0.00120 0.00105 0.00138 0.00104 0.00089 0.00121 0.00008 -0.00001 0.00001 -0.00009 0.00007 -0.00037 0.00015 -0.00029 0.00003 0.00003 0.00001 -0.00004 -0.00004 -0.00006 -0.00200 -0.00212 -0.00200 -0.00400 -0.00412 -0.00400 0.00036 0.00004 0.00240 0.00208 -0.00137 -0.00139 -0.00318 -0.00320 -0.00014 0.00019 0.00167 0.00200 -0.00068 -0.00044 -0.00046 -0.00072 -0.00047 -0.00050 -0.00069 -0.00045 -0.00047 0.00025 0.00023 0.00015 0.00029 0.00027 0.00019 0.00035 0.00033 0.00025 0.00023 0.00022 0.00023 0.00027 0.00026 0.00027 0.00034 0.00033 0.00034 -0.00002 0.00034 0.00000 0.00036 -0.00009 0.00038 -0.00044 0.00003 -0.00011 -0.00009 -0.00006 0.00014 -0.00015 -0.00007 0.00008 0.00004 0.00000 0.00001 -0.00009 0.00003 0.00008 0.00007 -0.00002 0.00003 -0.00006 -0.00002 0.00004 -0.00003 0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00002 0.00002 -0.00005 0.00002 0.00004 0.00000 -0.00002 0.00000 0.00013 0.00020 -0.00033 0.00005 -0.00016 0.00011 0.00005 0.00008 0.00015 0.00009 -0.00009 0.00003 -0.00001 0.00002 -0.00010 -0.00003 0.00009 0.00002 -0.00007 -0.00013 0.00024 -0.00003 -0.00006 0.00007 -0.00013 0.00008 -0.00005 0.00004 0.00003 0.00004 0.00000 -0.00011 0.00011 -0.00011 0.00019 -0.00007 0.00006 0.00002 -0.00008 0.00016 -0.00011 -0.00005 -0.00006 0.00009 -0.00004 -0.00007 0.00002 0.00006 0.00001 0.00002 -0.00004 -0.00009 -0.00009 0.00005 0.00013 0.00017 -0.00019 -0.00003 -0.00003 -0.00001 0.00000 0.00005 0.00002 -0.00048 -0.00037 -0.00042 -0.00031 0.00073 0.00018 0.00067 0.00013 0.00083 0.00078 0.00103 0.00089 0.00084 0.00109 -0.00008 0.00047 -0.00021 0.00035 0.00077 -0.00089 0.00090 -0.00076 0.00002 0.00006 0.00006 -0.00010 -0.00006 -0.00006 -0.00093 -0.00110 -0.00097 -0.00305 -0.00323 -0.00310 0.00022 -0.00074 0.00240 0.00145 -0.00041 -0.00052 -0.00167 -0.00178 -0.00104 -0.00007 0.00022 0.00119 -0.00036 -0.00012 -0.00015 -0.00033 -0.00010 -0.00012 -0.00032 -0.00008 -0.00011 -0.00010 -0.00012 -0.00018 -0.00010 -0.00011 -0.00018 -0.00003 -0.00005 -0.00012 -0.00008 -0.00011 -0.00010 -0.00004 -0.00007 -0.00006 0.00004 0.00002 0.00003 -0.00008 0.00013 0.00003 0.00024 -0.00109 0.00067 -0.00129 0.00046 2.39377 2.39423 2.38390 2.66586 2.70271 2.78826 2.63434 2.74086 2.79582 2.79024 2.62751 1.92913 2.65659 2.69372 1.92828 2.92234 2.92050 2.09230 2.09561 2.09223 2.08465 2.91764 2.09796 2.09740 2.61231 2.73446 2.05495 2.08979 2.08849 2.09021 2.09173 2.08016 2.09089 2.08342 2.07841 2.08332 2.12124 2.13690 2.02504 2.18018 2.03390 2.06910 2.10502 2.05807 2.11056 2.20957 2.03423 2.03885 1.99062 1.89841 1.88202 1.92127 1.90598 1.86075 1.98451 1.88721 1.86122 1.92405 1.91515 1.88845 1.96471 1.90819 1.91268 1.91077 1.90264 1.86203 1.99485 2.10957 2.17875 2.11147 2.14312 2.02859 2.11690 2.09882 2.06745 2.09009 2.18323 2.00986 2.15186 2.16596 1.96529 1.93650 1.94673 1.93568 1.88265 1.87768 1.88191 1.94784 1.85834 1.94622 1.88668 1.93060 1.89087 1.92308 1.86426 1.92338 1.93072 1.89172 1.93097 3.13850 0.00146 -0.00012 -3.13716 3.13880 -0.00507 -0.00558 3.13374 -1.09605 3.13209 1.07288 2.04835 -0.00669 -2.06590 -3.14089 0.00303 -0.00183 -3.14110 -3.14119 0.00243 0.00299 -3.13658 -1.04572 3.13950 1.04105 2.09351 -0.00446 -2.10291 1.63579 -2.50459 -0.47722 -1.35923 0.78358 2.81094 0.01586 -3.13873 3.00644 -0.14816 -3.12134 0.01549 0.05652 -3.08983 -0.07733 3.07739 3.02791 -0.10056 1.11235 -1.01009 -3.08828 -1.03940 3.12135 1.04316 -3.05085 1.10990 -0.96829 3.11507 0.98744 -1.04767 -1.02882 3.12674 1.09163 1.00840 -1.11923 3.12885 1.05077 -3.13297 -1.03504 -3.10625 -1.00681 1.09113 -1.07537 1.02407 3.12200 0.00451 -3.13052 -3.13203 0.01613 3.13750 -0.00624 -0.01055 3.12890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000032 0.006796 0.001771 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.400311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 13 13 16 16 16 17 17 17 18 18 18 12 14 15 11 12 17 12 14 18 9 15 25 11 15 27 9 10 19 20 21 22 16 23 24 13 14 26 28 29 30 31 32 33 34 35 36 1.2668 1.267 1.2615 1.4106 1.4303 1.4755 1.394 1.4504 1.4795 1.4765 1.3905 1.0208 1.4058 1.4254 1.0204 1.5464 1.5455 1.1072 1.1089 1.1072 1.1031 1.5439 1.1102 1.1099 1.3824 1.447 1.0874 1.1059 1.1052 1.1061 1.1069 1.1008 1.1064 1.1025 1.0999 1.1024 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 11 11 12 12 12 14 9 9 15 11 11 15 9 9 9 10 10 19 6 6 6 8 8 21 8 8 8 16 16 23 4 4 7 1 1 4 11 11 14 2 2 5 3 3 6 10 10 10 28 28 29 4 4 4 31 31 32 5 5 5 34 34 35 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 17 17 14 18 18 15 25 25 15 27 27 10 19 20 19 20 20 8 21 22 21 22 22 16 23 24 23 24 24 7 13 13 4 5 5 14 26 26 5 13 13 6 7 7 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.5304 122.4241 116.0453 124.9126 116.5431 118.5441 120.6058 117.9143 120.9177 126.5936 116.5579 116.8161 114.0547 108.7694 107.8377 110.0826 109.1997 106.6118 113.7083 108.1366 106.6265 110.2417 109.7336 108.1964 112.5768 109.3266 109.591 109.4769 109.0119 106.6838 114.2967 120.876 124.8268 120.9848 122.781 116.2341 121.2858 120.2527 118.4605 119.7443 125.0956 115.1597 123.2955 124.0954 112.6053 110.9572 111.5383 110.9025 107.8676 107.582 107.8275 111.608 106.4801 111.507 108.0912 110.6052 108.3502 110.186 106.8157 110.202 110.6221 108.385 110.6353 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 12 17 17 11 11 17 17 11 11 11 12 12 12 14 14 18 18 12 12 18 18 12 12 12 14 14 14 15 15 15 25 25 25 9 9 25 25 15 15 27 27 11 11 27 27 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 23 23 23 24 24 24 4 4 7 7 11 11 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 11 11 11 11 12 12 12 12 17 17 17 17 17 17 12 12 12 12 14 14 14 14 18 18 18 18 18 18 9 9 9 9 9 9 15 15 15 15 11 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 7 13 7 13 1 5 1 5 31 32 33 31 32 33 1 4 1 4 2 13 2 13 34 35 36 34 35 36 8 21 22 8 21 22 3 7 3 7 4 13 4 13 3 6 3 6 6 21 22 6 21 22 6 21 22 16 23 24 16 23 24 16 23 24 28 29 30 28 29 30 28 29 30 14 26 14 26 2 5 2 179.8505 0.1054 0.0169 -179.7282 179.7982 -0.3012 -0.3581 179.5425 -62.847 179.4111 61.4121 117.3109 -0.431 -118.4301 -179.9551 0.1463 -0.0931 -179.9917 -180.0205 0.1898 0.12 -179.6697 -59.9165 179.8766 59.6447 119.9547 -0.2523 -120.4841 93.7767 -143.4394 -27.2874 -77.7033 45.0806 161.2327 0.8963 -179.7939 172.1186 -8.5716 -178.8161 0.9174 3.334 -176.9325 -4.3714 176.3253 173.4736 -5.8297 63.7537 -57.8668 -176.9366 -59.5339 178.8456 59.7758 -174.7823 63.5972 -55.4726 178.4862 56.583 -60.0165 -58.9414 179.1555 62.556 57.7789 -64.1242 179.2763 60.2096 -179.4999 -59.2975 -177.9724 -57.6819 62.5205 -61.6167 58.6738 178.8762 0.263 -179.3727 -179.454 0.9103 179.8276 -0.3956 -0.5304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:16,17,18,10,8,9,13,11,14,15,12,6,7,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s4s7;s1s4s5;s11;s2s5s13;s3s6s7;s10;s4;s5;s8;s8;s9;s9;s10;s10;s6;s13;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606076 0.000000 6.466586 4.728070 0.000000 2.300008 4.079484 4.295968 0.000000 2.321794 2.284969 5.203966 2.423075 0.000000 7.069709 6.669568 2.319075 4.776170 6.513112 0.000000 4.711626 4.845293 2.338167 2.411951 4.227749 2.380137 0.000000 9.042891 7.903530 3.548545 6.789709 8.206941 2.525633 4.465111 0.000000 8.456609 7.478388 2.797567 6.156905 7.677780 1.490905 3.746154 1.533273 0.000000 9.492476 8.968277 4.774260 7.300643 8.978063 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11.993298 5.085462 1.102500 9.935530 11.376781 10.393196 9.562869 11.628368 10.240880 8.571151 5.345499 6.471158 11.570111 12.504517 12.818532 5.623011 4.772940 5.911993 0.000000 3.825737 2.239932 6.766785 4.481430 2.083280 8.287259 6.107964 10.019015 9.413840 10.696475 4.708978 3.338978 3.937514 2.500522 6.962561 11.542884 5.776343 1.099857 9.342398 10.864136 10.250592 9.177259 11.439672 10.021144 8.603987 4.631729 6.697858 10.995012 12.143525 12.303821 6.418599 5.719523 6.417745 1.810898 0.000000 2.730851 3.553663 7.291951 4.077344 2.128560 8.399827 6.114346 10.190916 9.668231 10.616650 4.756041 2.736320 4.441407 3.248104 7.204225 11.416542 5.079785 1.102445 9.549663 11.142422 10.468536 9.636862 11.347012 9.800331 8.514766 5.355774 6.483764 10.873971 11.868640 12.289991 5.901264 4.761040 5.625944 1.788182 1.810996 0.000000 0.8388854 0.1607860 0.1469385 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= 206 206 206 207 207 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 8804 LenP2D= 27987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.78D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.050488097876 -873.060260996739 -0.009772898864 -873.204493431690 -0.144232434951 -872.413789083064 0.790704348626 -873.556127408032 -1.142338324968 -873.569379361560 -0.013251953528 -873.587657768655 -0.018278407094 -873.589449692146 -0.001791923492 -873.589547873276 -0.000098181130 -873.589566128919 -0.000018255642 -873.589557699387 0.000008429532 -873.589554287353 0.000003412034 -873.589558522486 -0.000004235133 -873.589558526484 -0.000000003998 -873.589558578135 -0.000000051651 -873.589558582954 -0.000000004819 -873.589558583246 -0.000000000292 -873.589558583286 -0.000000000040 -873.589558583294 -0.000000000008 -873.589558583 19 8.699311334498e+02 -4.686617236567e+03 1.619440825999e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38872993e+00 2.21071682e+00 7.81385958e-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 36 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049635988 0.038397618 0.022526076 0.014275759 -0.075628277 -0.019198758 0.001390276 -0.060019140 -0.028059745 -0.004273747 -0.000035557 -0.000961861 0.003159893 0.008777128 0.003093093 0.001961218 -0.015572287 0.001324855 0.003505882 -0.001989333 -0.001913146 -0.001789673 -0.004525539 -0.001181316 0.003253972 0.001670781 -0.015763314 -0.001642813 0.000591390 -0.001244944 -0.002550425 0.017505720 0.007223296 -0.045971532 -0.034656842 -0.020677094 -0.009965995 -0.030449968 -0.011620190 -0.004156645 0.070956841 0.019858653 -0.002783333 0.067795538 0.026207370 -0.002936721 0.001910875 0.005881313 0.007523668 0.000430394 0.001166067 -0.000157665 -0.003320263 -0.000985933 0.001448323 0.001608967 -0.000902285 -0.001183458 0.002220373 -0.000451392 0.000339008 -0.003770712 0.002914849 0.002497177 0.008309592 0.007233652 -0.000111511 -0.000352832 -0.001181836 0.002024598 0.001461623 0.001721271 0.002722696 0.005138653 0.001439522 0.005024997 0.008997545 0.004131977 -0.000040989 -0.001878025 -0.000619161 0.004817190 -0.003036366 0.002586744 -0.003005937 0.003711402 0.004266548 -0.003829387 -0.003576062 -0.003392903 -0.002639856 0.000492181 -0.002287806 -0.005388101 -0.009588570 -0.003582879 -0.003499882 -0.000143025 0.001532521 -0.000969670 0.001709999 0.000372361 -0.005836109 0.005139452 0.000285290 -0.000847195 0.001716727 0.000259105 0.075628277 0.017377102 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.607177016522 -873.607209926926 -0.000032910404 -873.607207969502 0.000001957425 -873.607210217040 -0.000002247538 -873.607210234453 -0.000000017413 -873.607210254620 -0.000000020167 -873.607210255544 -0.000000000925 -873.607210255575 -0.000000000031 -873.607210255630 -0.000000000054 -873.607210256 9 8.695167675196e+02 -4.676331224032e+03 1.614425939683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752969 -18.747905 -18.729280 -14.077103 -14.071547 -14.052292 -14.047657 -10.054113 -10.042972 -10.019984 -10.002161 -9.959150 -9.947594 -9.917997 -9.908504 -9.905272 -9.900770 -9.893353 -0.990052 -0.983179 -0.940390 -0.922783 -0.877631 -0.859967 -0.847961 -0.738479 -0.727021 -0.685081 -0.667700 -0.655065 -0.616869 -0.590716 -0.582043 -0.565008 -0.551990 -0.530387 -0.519075 -0.490486 -0.463654 -0.456910 -0.445402 -0.420948 -0.414209 -0.411698 -0.409204 -0.398000 -0.393133 -0.390310 -0.384621 -0.372716 -0.360381 -0.359598 -0.351312 -0.349757 -0.340240 -0.332970 -0.332723 -0.326169 -0.312371 -0.298249 -0.296425 -0.255285 -0.241326 -0.236560 -0.231320 -0.226540 -0.201349 -0.198488 -0.066251 -0.031982 -0.007773 0.000398 0.047826 0.060078 0.069614 0.074583 0.075385 0.086872 0.092025 0.096722 0.110751 0.113104 0.121207 0.133165 0.134890 0.138641 0.147311 0.149754 0.154338 0.158068 0.160232 0.167739 0.173022 0.182178 0.186543 0.190339 0.190645 0.196710 0.202077 0.210722 0.213204 0.225381 0.235465 0.236937 0.248934 0.251981 0.258057 0.268612 0.276741 0.281713 0.282609 0.284161 0.289799 0.300293 0.302279 0.309475 0.314841 0.327361 0.332150 0.340375 0.348069 0.351776 0.365842 0.368645 0.373253 0.381663 0.392082 0.397729 0.413324 0.422194 0.433007 0.449857 0.454054 0.461457 0.472155 0.477429 0.481475 0.488957 0.514030 0.532903 0.556393 0.569564 0.578962 0.599430 0.620253 0.630387 0.643309 0.663743 0.675063 0.705534 0.737764 0.760959 0.769741 0.784449 0.787277 0.801999 0.810649 0.817034 0.832853 0.850926 0.866339 0.879155 0.886025 0.908379 0.918408 0.934207 0.938019 0.949285 0.957409 0.991647 1.002501 1.006223 1.038105 1.040434 1.051911 1.077509 1.080141 1.081110 1.098846 1.106909 1.109136 1.116802 1.153999 1.169128 1.189086 1.200945 1.206650 1.287617 1.299602 1.329824 1.376504 1.400447 1.416037 1.456257 1.497916 1.674137 1.688132 1.731362 22.297489 22.371118 22.411561 22.477048 22.530118 22.532671 22.570880 22.573270 22.629517 22.648520 22.708677 31.437019 31.471981 31.488201 31.512347 41.536685 41.546919 41.575643 29.117348 29.117582 29.117483 22.045537 22.044696 22.044944 22.046124 15.960162 15.958754 15.958290 15.957219 15.956746 15.958974 15.957056 15.959179 15.957883 15.952297 15.957716 2.196466 2.331209 2.513895 2.168052 2.238799 2.177296 2.071995 1.573773 1.477725 1.550100 1.687934 1.609917 1.619225 1.669306 1.670884 1.607037 1.506784 1.357954 1.668785 1.495235 1.563774 1.114510 1.247109 1.293576 1.122551 1.215481 1.573428 1.272226 1.436902 1.136295 1.710981 2.243200 1.503682 1.264881 1.373381 1.832803 1.523960 1.161886 1.778853 1.444019 1.386004 1.169925 1.133948 1.999378 2.323425 2.188789 2.222386 2.046219 2.447374 1.767075 2.033463 2.212026 2.306636 1.339805 1.527983 1.658725 2.095377 1.901375 1.071194 1.083110 1.608004 1.521291 1.504747 1.183814 1.069636 1.544127 1.368713 1.531389 1.767453 1.125319 1.737002 1.439015 1.512049 1.384733 1.573683 0.947777 1.120096 1.318370 1.555366 1.367770 1.258619 1.478713 1.586089 2.061609 1.305540 1.591446 1.777067 1.266865 1.252805 1.637008 1.894150 1.485708 1.919032 1.519262 1.823491 1.931573 1.627235 1.434438 2.075320 1.944584 1.369010 1.618289 2.186022 1.752271 1.385127 2.020542 1.921970 1.847103 2.209520 2.429591 2.112244 1.828879 2.005461 2.587698 1.794233 2.456391 2.413418 2.050060 2.493115 3.092082 2.934105 3.097593 2.216715 2.028507 2.323042 2.215802 2.204600 2.247497 2.259250 2.348453 2.334174 2.358339 2.577611 2.641411 2.701766 2.661337 2.658527 2.822554 2.811275 2.814522 2.983460 2.743410 2.986155 3.019972 2.801262 2.678175 2.855444 2.903333 2.869762 2.909684 2.910320 2.914582 2.888252 2.758888 2.621503 2.608987 2.659682 2.563169 2.667800 2.589626 2.757858 2.638061 2.607879 2.692301 3.001074 2.840932 2.802489 2.833890 2.608997 2.943233 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85920 0.97093 0.86204 1.16928 1.15017 1.06412 0.35001 0.34191 0.38276 1.13252 0.85917 0.97374 0.86000 1.26750 1.04685 1.06035 0.42143 0.25665 0.38768 1.13251 0.85919 0.97285 0.85854 1.29915 1.02307 1.06354 0.43996 0.23922 0.37817 1.15914 0.83110 0.81776 0.72224 0.96840 0.97669 1.15022 0.12027 0.12306 0.38476 1.15925 0.83098 0.82905 0.71025 0.98234 0.97508 1.11741 0.14146 0.07933 0.38057 1.15913 0.83122 0.81947 0.71022 0.95629 1.00705 1.15327 0.13977 0.20374 0.43358 1.15907 0.83120 0.81695 0.74617 0.96573 0.99858 1.17251 0.15864 0.19119 0.46021 1.17431 0.81425 0.72701 0.60589 0.90395 0.88452 0.86761 0.14464 0.13548 0.07541 1.17433 0.81425 0.73239 0.64070 0.79208 0.92633 0.91117 0.06958 0.19466 0.13489 1.17431 0.81432 0.72535 0.59956 0.89542 0.87989 0.87408 0.15282 0.15318 0.08289 1.17441 0.81419 0.77606 0.19388 0.79989 0.91653 0.82750 -0.06662 -0.05076 0.15200 1.17443 0.81441 0.78914 0.14092 0.83956 0.86047 0.80837 0.09736 0.09761 0.14556 1.17419 0.81416 0.73974 0.55419 0.91420 0.90099 0.86881 0.07675 0.09968 0.24790 1.17454 0.81402 0.79062 0.23656 0.89385 0.83241 0.76488 0.07504 0.05681 0.15867 1.17448 0.81444 0.79273 0.10951 0.84415 0.85384 0.79616 0.10058 0.05137 0.14566 1.17426 0.81437 0.72505 0.68761 0.90225 0.90725 0.89165 0.19600 0.20639 0.17734 1.17421 0.81436 0.72937 0.73134 0.98062 0.78144 0.94014 0.23998 0.10130 0.18584 1.17424 0.81435 0.73547 0.70172 0.75124 0.98021 0.96142 0.07611 0.19658 0.21082 0.51108 0.26218 0.51162 0.28761 0.51419 0.27352 0.50838 0.22911 0.51376 0.29400 0.51503 0.29730 0.49846 0.21277 0.49672 0.18101 0.49721 0.18009 0.51021 0.27316 0.51107 0.27206 0.51023 0.27755 0.50978 0.25634 0.49704 0.19516 0.50977 0.25669 0.50888 0.24523 0.50259 0.22349 0.50890 0.24538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282923 -0.265904 -0.266229 -0.253644 -0.205715 -0.413732 -0.500237 -0.333074 -0.390369 -0.351821 0.462917 0.232176 -0.390611 0.202603 0.317080 -0.682174 -0.678600 -0.602161 0.226739 0.200772 0.212294 0.262508 0.192240 0.187678 0.288773 0.322270 0.322694 0.216628 0.216868 0.212218 0.233881 0.307796 0.233541 0.245887 0.273914 0.245716 0.00000 -2.50700590e+00 2.57951873e+00 5.75038950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3722 6.5565 1.4616 9.2590 -105.4831 -115.8193 -111.4395 -3.8628 -0.1954 -6.9335 5.4309 -4.9053 -0.5256 -3.8628 -0.1954 -6.9335 -59.2362 61.3271 11.8368 -37.5940 -9.6688 -14.3410 6.1445 5.1882 14.4310 -18.4473 -7683.3365 -1179.5231 -664.5014 -86.2380 106.7175 160.4316 -163.7735 91.4329 -133.6657 -1686.3962 -1460.4052 -306.9707 -132.3196 43.9118 17.9187 0 -873.6072103 7.921E-9 5.991E-5 4.0377201,-3.6469806,-0.3907395,-2.8718638,-0.1452585,-5.1548996 C01 [X(C11H18N4O3)] -2.5070059 2.5795187 0.575039 @ -0.000118482 -0.000077537 -0.000034244 -0.000090043 0.000023805 0.000072266 0.000001002 0.000092376 -0.000062919 0.000046018 0.000005340 0.000005384 -0.000067726 -0.000076848 0.000019420 0.000017123 -0.000072737 0.000013631 0.000032924 0.000104624 -0.000032405 -0.000002856 -0.000014633 0.000055669 0.000012956 0.000011019 -0.000101276 0.000034114 0.000041748 -0.000019497 -0.000081648 -0.000088259 -0.000049850 0.000133575 0.000274353 0.000086094 -0.000096968 0.000028724 0.000076860 0.000185624 -0.000106222 -0.000171380 -0.000083059 -0.000181631 0.000126113 -0.000005987 -0.000016934 -0.000006017 0.000064068 0.000007021 -0.000064608 -0.000000609 0.000032806 0.000021577 -0.000000250 0.000011668 0.000011964 -0.000004059 -0.000012803 -0.000021091 0.000008041 -0.000007854 0.000032100 -0.000022040 0.000001300 0.000007121 0.000000612 0.000001944 -0.000003678 -0.000003700 -0.000006932 -0.000006372 0.000014820 0.000066291 -0.000022286 0.000037883 0.000002201 -0.000009442 0.000005376 -0.000026465 0.000002886 0.000020167 -0.000008255 0.000006156 -0.000011640 0.000020833 0.000020689 -0.000026434 -0.000001176 -0.000002168 0.000007103 -0.000027150 -0.000007077 -0.000007071 -0.000017050 0.000008073 0.000011740 0.000010044 0.000046082 -0.000003007 -0.000004827 -0.000006737 -0.000005881 0.000013443 0.000004393 -0.000001690 -0.000002226 0.000004569 236.14269999999988 AuxInfo=1/0/N:16,17,18,10,8,9,13,11,14,15,12,6,7,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s4s7;s1s4s5;s11;s2s5s13;s3s6s7;s10;s4;s5;s8;s8;s9;s9;s10;s10;s6;s13;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000208118 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.14269999999988 0 1 AuxInfo=1/0/N:16,17,18,10,8,9,13,11,14,15,12,6,7,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s4s7;s1s4s5;s11;s2s5s13;s3s6s7;s10;s4;s5;s8;s8;s9;s9;s10;s10;s6;s13;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13697.inp" -scrdir="/scratch/" chk=000208118-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 000208118 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000287 0.000071 0.077061 0.028618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.723764e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.7813444082 216 504 216 68 68 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:16,17,18,10,8,9,13,11,14,15,12,6,7,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s4s7;s1s4s5;s11;s2s5s13;s3s6s7;s10;s4;s5;s8;s8;s9;s9;s10;s10;s6;s13;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688793 0.000000 6.597273 4.875015 0.000000 2.348622 4.123423 4.355201 0.000000 2.336698 2.352097 5.310217 2.398249 0.000000 7.011150 6.740381 2.334681 4.678820 6.467384 0.000000 4.714001 4.875587 2.374732 2.366001 4.184809 2.342837 0.000000 9.149195 8.241201 3.603044 6.849032 8.388613 2.531346 4.578650 0.000000 8.439673 7.666263 2.843039 6.095018 7.716913 1.476530 3.732013 1.546418 0.000000 9.363168 9.119609 4.737630 7.164182 8.941852 3.131309 5.063260 1.545491 2.593896 0.000000 3.631796 3.645689 2.972968 1.410639 2.784601 3.693452 1.405767 5.764963 4.999355 6.308931 0.000000 1.266790 3.647995 5.402636 1.430287 1.393986 6.046590 3.707182 8.139287 7.425475 8.494773 2.479083 0.000000 4.134807 2.409823 2.891107 2.429477 2.445778 4.405231 2.471199 6.165165 5.477923 6.944255 1.382388 2.868211 0.000000 3.681048 1.267018 4.273713 2.857853 1.450377 5.841678 3.786618 7.562042 6.921441 8.314015 2.466231 2.522113 1.446985 0.000000 6.075803 5.354858 1.261536 3.734630 5.227854 1.390463 1.425419 3.396354 2.490797 4.199492 2.529244 4.991602 3.045058 4.490257 0.000000 10.364482 9.958630 5.830395 8.256086 9.891570 4.556736 6.289402 2.569905 3.964377 1.543926 7.414861 9.508878 7.942599 9.237113 5.451033 0.000000 2.740827 5.597355 5.114224 1.475520 3.727685 4.739229 2.780434 6.977006 6.215626 7.013394 2.529645 2.464990 3.793352 4.332724 4.186546 8.148262 0.000000 2.753166 2.793073 6.698227 3.743772 1.479485 7.945106 5.663013 9.822178 9.179676 10.374509 4.264016 2.444446 3.807289 2.518562 6.692652 11.268498 4.908975 0.000000 8.765453 7.525502 3.189821 6.516309 7.828986 2.778720 4.368853 1.107208 2.172361 2.188516 5.372327 7.707950 5.602220 6.931826 3.207744 2.815408 6.825414 9.215245 0.000000 10.182212 8.981148 4.284905 7.866279 9.313444 3.454529 5.562749 1.108930 2.161419 2.178418 6.722550 9.138997 7.010115 8.396614 4.286091 2.793143 8.038303 10.733960 1.776982 0.000000 9.033546 8.567696 3.788000 6.716117 8.488389 2.103270 4.396123 2.191348 1.107179 2.839364 5.731670 8.090323 6.329594 7.774287 3.310360 4.267270 6.655380 9.960718 3.095198 2.523355 0.000000 8.611397 7.288013 2.436337 6.272980 7.628904 2.080660 3.942560 2.181810 1.103131 3.534553 5.042495 7.514277 5.271702 6.681561 2.559598 4.748065 6.609176 9.055219 2.501505 2.459903 1.790405 0.000000 9.895625 9.891290 5.359635 7.693618 9.613299 3.463739 5.565367 2.180999 2.816067 1.110192 6.899957 9.076874 7.633502 9.036272 4.728729 2.181572 7.396637 11.069808 3.100934 2.534578 2.608820 3.807951 0.000000 8.447538 8.607000 4.552631 6.325940 8.200276 2.817211 4.395125 2.184216 2.846727 1.109919 5.612925 7.651707 6.383502 7.711182 3.802581 2.175340 6.075721 9.620110 2.540185 3.096639 3.189158 3.856567 1.781000 0.000000 6.868096 7.261594 3.241519 4.622262 6.668472 1.020836 2.507035 2.985192 2.152563 3.074965 3.906105 6.042687 4.865197 6.249420 2.105736 4.533257 4.368299 8.141086 3.358871 3.962335 2.422020 2.981579 3.255658 2.514013 0.000000 5.222177 2.694892 2.182753 3.415735 3.437005 4.148596 2.741550 5.625455 4.979008 6.596100 2.146682 3.955607 1.087437 2.185406 2.765287 7.557456 4.673929 4.692989 5.011224 6.359926 5.893777 4.606282 7.312745 6.193877 4.807690 0.000000 4.695875 5.706713 3.245679 2.471533 4.670282 2.451259 1.020413 4.789894 3.927129 5.000554 2.073674 3.901348 3.349580 4.539535 2.094136 6.282947 2.292290 6.114249 4.755188 5.816201 4.394356 4.354977 5.366541 4.217062 2.190483 3.742602 0.000000 10.050806 9.415387 5.633424 8.010667 9.454206 4.737188 6.173526 2.837904 4.291139 2.197270 7.148968 9.170360 7.554020 8.766740 5.378047 1.105865 8.040346 10.774934 2.632688 3.158539 4.832716 4.953334 3.107542 2.536161 4.816485 7.156814 6.285591 0.000000 10.693974 10.690324 6.702010 8.685220 10.433317 5.225536 6.856697 3.534692 4.789751 2.204076 7.987985 9.938347 8.634249 9.901361 6.181180 1.105170 8.416509 11.795035 3.833249 3.808366 4.962555 5.674491 2.526542 2.525479 5.003659 8.353089 6.711337 1.787263 0.000000 11.301471 10.602302 6.302275 9.134705 10.706321 5.150486 7.058592 2.830003 4.269890 2.196741 8.201834 10.394351 8.637683 9.953801 6.069874 1.106081 9.087161 12.090239 3.170235 2.598833 4.471579 4.912477 2.548586 3.102843 5.246980 8.144114 7.113853 1.784748 1.786981 0.000000 3.477802 6.113201 5.112980 2.146011 4.382740 4.501093 2.814902 6.899774 5.950050 6.967837 2.885386 3.198425 4.181845 4.863907 4.111670 8.237746 1.106921 5.585579 6.904584 7.916428 6.234463 6.337452 7.203479 6.097408 4.081611 4.952186 2.153158 8.266370 8.518926 9.120611 0.000000 2.156580 5.963836 6.149437 2.076139 3.816933 5.835961 3.853452 8.047484 7.312405 8.018424 3.393855 2.426694 4.504748 4.740412 5.270305 9.102351 1.100762 4.731061 7.875311 9.117785 7.732319 7.707521 8.393545 7.041708 5.428646 5.482495 3.389926 8.968925 9.305363 10.073119 1.787089 0.000000 3.492437 6.104303 5.104913 2.144387 4.382146 4.436791 2.794592 6.448619 5.883703 6.296378 2.874180 3.204128 4.171212 4.855999 4.079571 7.334565 1.106431 5.589041 6.299170 7.542610 6.337347 6.423315 6.710144 5.288965 3.938305 4.942502 2.173857 7.218576 7.517578 8.324000 1.819751 1.789617 0.000000 2.735417 3.549308 7.279247 4.078471 2.128401 8.420547 6.113801 10.461250 9.692494 11.008288 4.753599 2.738031 4.435969 3.244732 7.207900 11.993298 5.085461 1.102500 9.935529 11.376780 10.393195 9.562869 11.628367 10.240879 8.571150 5.345499 6.471157 11.570110 12.504517 12.818531 5.623011 4.772940 5.911993 0.000000 3.825736 2.239933 6.766785 4.481430 2.083280 8.287259 6.107963 10.019015 9.413840 10.696475 4.708977 3.338978 3.937514 2.500522 6.962561 11.542884 5.776342 1.099857 9.342398 10.864135 10.250591 9.177259 11.439672 10.021144 8.603986 4.631730 6.697857 10.995012 12.143525 12.303821 6.418598 5.719522 6.417744 1.810898 0.000000 2.730850 3.553664 7.291951 4.077344 2.128560 8.399827 6.114347 10.190916 9.668231 10.616650 4.756041 2.736321 4.441408 3.248104 7.204225 11.416542 5.079785 1.102445 9.549664 11.142422 10.468536 9.636863 11.347013 9.800331 8.514766 5.355775 6.483764 10.873971 11.868640 12.289991 5.901264 4.761040 5.625944 1.788182 1.810996 0.000000 C11H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.14269999999988 AuxInfo=1/0/N:16,17,18,10,8,9,13,11,14,15,12,6,7,4,5,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36O1O1O1NNNNCCCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6s8;s8;s4s7;s1s4s5;s11;s2s5s13;s3s6s7;s10;s4;s5;s8;s8;s9;s9;s10;s10;s6;s13;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8388855 0.1607860 0.1469385 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= 10440 NPrTT= 53082 LenC2= 8804 LenP2D= 27987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.78D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -873.047326674830 -872.962612503508 0.084714171323 -873.101437475455 -0.138824971947 -870.611377819236 2.490059656218 -873.305689574314 -2.694311755078 -873.386264330919 -0.080574756605 -873.451097506771 -0.064833175852 -873.585867993645 -0.134770486874 -873.602624867292 -0.016756873647 -873.606467380442 -0.003842513150 -873.607148153254 -0.000680772812 -873.607197143923 -0.000048990669 -873.607201766212 -0.000004622289 -873.607178800726 0.000022965486 -873.607178725078 0.000000075648 -873.607179144202 -0.000000419124 -873.607179246565 -0.000000102363 -873.607179276602 -0.000000030037 -873.607179280048 -0.000000003445 -873.607179280153 -0.000000000106 -873.607179280231 -0.000000000078 -873.607179280256 -0.000000000025 -873.607179280 22 8.695169665193e+02 -4.676331713268e+03 1.614426223061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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=279754486. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.52D+02 9.47D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.86D+02 2.72D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 5.67D-01 8.70D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.93D-04 1.40D-03. 66 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.79D-08 1.51D-05. 11 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 3.86D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 7.63D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 511 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.980 -9.582 167.294 16.321 -5.466 104.039 329.029 -34.042 377.570 40.898 -25.107 160.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2194.200S 2017-11-10T13:40:47.000+01:00 -18.75296 -18.74790 -18.72928 -14.07711 -14.07155 -14.05228 -14.04766 -10.05412 -10.04296 -10.01998 -10.00216 -9.95915 -9.94760 -9.91799 -9.90850 -9.90526 -9.90076 -9.89335 -0.99005 -0.98318 -0.94039 -0.92278 -0.87763 -0.85996 -0.84796 -0.73848 -0.72702 -0.68508 -0.66770 -0.65506 -0.61687 -0.59071 -0.58204 -0.56501 -0.55199 -0.53039 -0.51908 -0.49048 -0.46365 -0.45691 -0.44540 -0.42095 -0.41421 -0.41170 -0.40920 -0.39800 -0.39313 -0.39031 -0.38462 -0.37272 -0.36038 -0.35959 -0.35131 -0.34976 -0.34024 -0.33297 -0.33272 -0.32617 -0.31237 -0.29825 -0.29642 -0.25528 -0.24132 -0.23656 -0.23132 -0.22653 -0.20135 -0.19848 -0.06625 -0.03198 -0.00778 0.00039 0.04783 0.06007 0.06962 0.07459 0.07539 0.08687 0.09202 0.09673 0.11075 0.11311 0.12120 0.13317 0.13489 0.13864 0.14731 0.14980 0.15435 0.15808 0.16024 0.16774 0.17302 0.18224 0.18655 0.19039 0.19066 0.19671 0.20208 0.21072 0.21321 0.22537 0.23549 0.23694 0.24901 0.25193 0.25807 0.26862 0.27671 0.28174 0.28265 0.28419 0.28982 0.30030 0.30235 0.30952 0.31492 0.32737 0.33211 0.34036 0.34808 0.35178 0.36584 0.36865 0.37324 0.38166 0.39207 0.39774 0.41331 0.42216 0.43302 0.44986 0.45406 0.46147 0.47218 0.47747 0.48147 0.48895 0.51403 0.53291 0.55638 0.56957 0.57894 0.59942 0.62023 0.63038 0.64331 0.66373 0.67508 0.70555 0.73775 0.76096 0.76977 0.78447 0.78729 0.80200 0.81064 0.81704 0.83287 0.85092 0.86634 0.87916 0.88603 0.90842 0.91842 0.93421 0.93804 0.94931 0.95740 0.99163 1.00252 1.00623 1.03810 1.04044 1.05189 1.07751 1.08016 1.08114 1.09885 1.10691 1.10914 1.11680 1.15400 1.16910 1.18910 1.20096 1.20665 1.28760 1.29963 1.32982 1.37650 1.40045 1.41610 1.45626 1.49789 1.67417 1.68812 1.73137 22.29749 22.37112 22.41156 22.47705 22.53012 22.53267 22.57088 22.57327 22.62952 22.64853 22.70869 31.43702 31.47198 31.48820 31.51235 41.53669 41.54692 41.57565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.282999 -0.265900 -0.266155 -0.253832 -0.205691 -0.413749 -0.500119 -0.332821 -0.390478 -0.351826 0.462843 0.232472 -0.390587 0.202569 0.316900 -0.682231 -0.678561 -0.602091 0.226695 0.200721 0.212343 0.262512 0.192227 0.187673 0.288791 0.322198 0.322691 0.216635 0.216874 0.212228 0.233903 0.307760 0.233540 0.245862 0.273912 0.245691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N N C C C C C C C C C C C -0.282999 -0.265900 -0.266155 -0.253832 -0.205691 -0.124958 -0.177428 0.094595 0.084376 0.028075 0.462843 0.232472 -0.068388 0.202569 0.316900 -0.036495 0.096642 0.163373 0.00000 -2.57498350e+00 2.51935902e+00 -5.40742025e-01 2.25979631e+02 -9.58193025e+00 1.67293616e+02 1.63211767e+01 -5.46552853e+00 1.04039068e+02 -13.3220 -6.4378 -0.0004 0.0002 0.0006 3.1951 5.4072 23.9687 40.4786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.3691 23.6521 40.4587 60.4538 79.8679 85.1469 99.8881 109.6085 117.9585 135.9933 183.8420 210.3140 220.5881 235.0502 241.7339 249.3697 274.1249 308.5423 310.3269 324.7196 355.7950 383.2964 389.3669 406.8910 472.2442 500.7120 525.2724 540.9930 611.9406 634.6070 645.9427 684.2350 700.9451 709.5329 726.9392 727.4351 754.9969 828.6446 848.9456 856.0200 887.3524 915.9729 959.9690 972.9965 1003.2748 1039.2651 1050.3305 1098.0359 1117.9663 1121.3024 1131.6156 1135.7615 1168.8676 1181.0199 1204.0401 1227.7174 1231.9803 1244.5768 1257.5531 1260.3355 1285.6706 1308.6232 1332.7136 1347.2961 1354.9571 1366.9141 1394.9329 1423.1727 1434.2672 1449.3398 1459.6395 1473.0502 1475.3793 1477.4078 1478.9104 1479.2035 1486.0791 1488.8297 1509.0557 1513.8014 1577.1508 1634.1043 1652.6409 1668.4219 2954.0659 2967.3886 2977.4955 2981.5581 2996.9054 3000.7128 3009.5363 3047.2977 3050.6437 3074.3462 3077.3095 3082.2112 3101.2313 3106.3819 3136.3739 3234.1642 3546.6565 3555.8731 4.2086 4.3661 5.3197 5.2916 1.6801 3.3576 3.5608 1.2516 2.6358 3.2877 3.4984 2.5036 3.4135 1.4201 2.8719 1.3083 2.9446 3.8406 3.3795 2.9570 1.6735 4.0086 3.6252 4.8253 7.0409 3.4072 3.7142 1.2644 4.8837 8.0284 6.0976 5.3364 4.5730 8.6295 3.1697 2.5808 1.8854 2.0935 1.7809 1.3803 2.8963 1.9301 2.2733 1.7121 2.4855 3.4363 2.7999 3.2671 2.0891 1.2886 1.3079 1.8942 2.4110 2.8215 2.0120 1.5377 2.5823 3.3012 2.1695 1.4469 1.1017 1.2580 3.0424 1.5358 2.4158 1.4290 1.2109 1.3168 1.2766 1.1085 1.0814 1.0825 1.0858 1.0456 1.0710 1.1395 1.0968 1.5008 1.0473 2.4383 6.8723 8.5090 4.9868 6.8799 1.0588 1.0362 1.0368 1.0603 1.0736 1.0915 1.0328 1.1007 1.1035 1.1005 1.0997 1.0999 1.1022 1.0953 1.1021 1.0932 1.0768 1.0761 0.0001 0.0014 0.0051 0.0114 0.0063 0.0143 0.0209 0.0089 0.0216 0.0358 0.0697 0.0652 0.0979 0.0462 0.0989 0.0479 0.1304 0.2154 0.1918 0.1837 0.1248 0.3470 0.3238 0.4707 0.9251 0.5033 0.6038 0.2180 1.0775 1.9050 1.4990 1.4720 1.3238 2.5596 0.9869 0.8046 0.6332 0.8470 0.7562 0.5959 1.3437 0.9541 1.2343 0.9550 1.4740 2.1867 1.8199 2.3208 1.5384 0.9546 0.9868 1.4396 1.9408 2.3187 1.7185 1.3655 2.3092 3.0128 2.0215 1.3541 1.0730 1.2693 3.1838 1.6425 2.6131 1.5732 1.3882 1.5714 1.5472 1.3719 1.3574 1.3839 1.3925 1.3447 1.3802 1.4689 1.4271 1.9600 1.4052 3.2921 10.0717 13.3871 8.0247 11.2834 5.4439 5.3756 5.4157 5.5537 5.6812 5.7903 5.5113 6.0221 6.0509 6.1282 6.1355 6.1563 6.2458 6.2270 6.3873 6.7371 7.9801 8.0169 1.2743 0.1272 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