Gaussian 09 GINC-KIMIK2075 CBGUSER 000215084 EM64L-G09RevD.01 24-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 266.19009999999986 0 1 AuxInfo=1/0/N:8,18,21,16,17,19,20,12,13,14,15,6,7,10,9,11,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s1s3s5;s4;s2s4s5;s7;s7;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s6;s8;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12327.inp" -scrdir="/scratch/" chk=000215084.chk nprocshared=4 mem=3GB #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 000215084 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R37 R38 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 9 11 4 6 9 10 11 9 11 26 7 8 22 12 13 23 24 25 14 15 16 27 17 28 19 29 20 30 18 31 18 32 33 21 34 21 35 36 1.2034 1.2015 1.4436 1.5158 1.456 1.4544 1.4608 1.4313 1.4274 1.0162 1.5179 1.5277 1.128 1.4026 1.4019 1.0971 1.0971 1.1023 1.4076 1.4031 1.3977 1.0899 1.3972 1.0927 1.395 1.0928 1.3976 1.0902 1.3983 1.0888 1.3986 1.0891 1.0887 1.3997 1.0903 1.3978 1.0899 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 10 9 9 11 3 3 3 7 7 8 6 6 12 6 6 6 23 23 24 1 1 3 4 4 14 2 2 4 7 7 16 7 7 17 10 10 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 10 11 11 11 26 26 7 8 22 8 22 22 12 13 13 23 24 25 24 25 25 3 5 5 14 15 15 4 5 5 16 27 27 17 28 28 19 29 29 20 30 30 18 31 31 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 112.8506 107.5544 118.0928 116.0135 108.4497 118.5216 111.2308 124.5054 124.2412 112.1647 107.2408 105.981 113.1984 109.2659 108.6857 118.9351 121.4745 119.5896 110.5875 111.6059 112.4436 108.0518 107.3728 106.5425 127.6309 126.02 106.1551 116.2508 122.7243 120.9666 127.2253 127.0402 105.5562 120.1434 120.1793 119.675 120.1313 120.0895 119.7773 119.0228 120.3806 120.591 119.0188 120.889 120.0879 120.1144 119.8589 120.0264 120.1611 119.806 120.0328 119.857 120.0719 120.0709 120.5046 119.5233 119.9721 120.5408 119.4919 119.966 119.9365 119.9802 120.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 6 6 9 9 4 4 4 9 9 9 4 4 6 6 3 3 11 11 3 3 10 10 11 11 26 26 9 9 26 26 3 3 8 8 22 22 3 3 3 7 7 7 22 22 22 6 6 13 13 6 6 12 12 4 4 15 15 4 4 14 14 7 7 27 27 7 7 28 28 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 34 34 15 15 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 10 11 10 11 7 8 22 7 8 22 1 5 1 5 14 15 14 15 2 5 2 5 1 3 1 3 2 4 2 4 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 19 29 19 29 20 30 20 30 18 31 18 31 18 32 18 32 21 34 21 34 21 35 21 35 17 33 17 33 16 33 16 33 20 36 20 36 19 36 19 36 -81.0393 142.6644 146.9499 10.6537 -72.9639 162.1616 46.1975 53.6162 -71.2583 172.7775 175.7871 -9.0721 46.6963 -138.1629 170.2513 -6.9918 -57.9893 124.7676 176.689 -7.921 41.656 -142.9539 179.4797 4.2374 -2.1895 -177.4318 177.6105 2.2092 -0.7255 -176.1268 99.7058 -79.9792 -138.7755 41.5395 -17.5081 162.8069 177.8625 -61.8196 57.8457 53.6151 173.933 -66.4016 -67.9787 52.3392 172.0045 179.7177 -0.8472 -0.5913 178.8439 -179.6942 0.8015 0.6229 -178.8815 -176.4637 4.3923 0.8315 -178.3125 175.9581 -4.7976 -1.1582 178.0861 0.151 179.9766 -179.287 0.5385 -0.2145 179.8998 179.2914 -0.5943 0.0471 -179.8742 179.1892 -0.7321 0.6123 -179.7986 -178.6382 0.9509 0.2606 -179.923 -179.5647 0.2517 -0.229 179.9546 179.6565 -0.1599 -0.5822 179.7755 179.3388 -0.3036 0.2473 179.8893 -179.3399 0.3021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 216 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= 12246 NPrTT= 63321 LenC2= 11059 LenP2D= 35970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.86D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00541 0.00668 0.00808 0.00899 0.01162 0.01304 0.01470 0.01614 0.01825 0.01919 0.02050 0.02069 0.02086 0.02091 0.02103 0.02104 0.02107 0.02108 0.02113 0.02115 0.02117 0.02117 0.02119 0.02129 0.02157 0.02404 0.03443 0.04756 0.05047 0.05551 0.05776 0.05821 0.06758 0.15355 0.15835 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16026 0.16052 0.16094 0.18337 0.19357 0.20259 0.21794 0.21992 0.22003 0.22026 0.22254 0.23257 0.23578 0.23601 0.23978 0.24504 0.25794 0.26191 0.27562 0.29186 0.29945 0.31117 0.32259 0.32725 0.33615 0.34018 0.34031 0.34457 0.34633 0.34774 0.34791 0.34830 0.34844 0.34928 0.34953 0.34976 0.35016 0.35290 0.35818 0.37961 0.39008 0.40730 0.41587 0.41660 0.41799 0.42065 0.44992 0.45131 0.45456 0.45518 0.45827 0.45914 0.45955 0.46193 0.49517 0.77662 1.02527 RFO step: Lambda=-7.31529814D-08. 1 2 0.00063891 0.00000037 0.00000014 0.00000005 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 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.37277 2.36738 2.73421 2.87245 2.68660 2.70489 2.68191 2.66429 2.66686 1.92413 2.89463 2.91099 2.08698 2.68071 2.68301 2.08613 2.08685 2.07946 2.67855 2.68062 2.66963 2.07423 2.66867 2.06830 2.66580 2.06494 2.66641 2.06912 2.67147 2.07048 2.67323 2.07061 2.07079 2.67357 2.06982 2.67209 2.07014 2.06935 2.04327 1.87637 2.11235 2.10513 1.91750 2.17726 1.98074 2.15206 2.15001 1.94811 1.90561 1.81770 2.01348 1.88210 1.88530 2.07674 2.13103 2.07531 1.90519 1.92391 1.95176 1.89747 1.90252 1.88210 2.22690 2.22110 1.83487 2.07650 2.10338 2.10326 2.23467 2.23602 1.81181 2.10852 2.08579 2.08887 2.09969 2.09377 2.08967 2.08123 2.08973 2.11204 2.08555 2.09059 2.10661 2.09318 2.09323 2.09677 2.10154 2.08805 2.09360 2.08812 2.09751 2.09755 2.10741 2.08075 2.09500 2.10268 2.08348 2.09691 2.08602 2.09863 2.09852 -1.02719 2.52225 2.80913 0.07539 -1.31370 2.72260 0.71232 1.03488 -1.21201 3.06091 3.03958 -0.07654 0.62580 -2.49032 2.75914 -0.39241 -0.85370 2.27794 3.06381 -0.04053 0.35064 -2.75371 -3.06131 0.05492 0.05202 -3.11493 -3.11356 -0.00926 0.05625 -3.12264 1.65422 -1.47202 -2.44062 0.71632 -0.33212 2.82483 -3.08530 -1.00230 1.09126 0.98780 3.07080 -1.11884 -1.11897 0.96403 3.05758 -3.12869 0.01589 -0.00195 -3.14056 3.12765 -0.00284 0.00140 -3.12909 3.12856 0.00729 -0.00308 -3.12436 3.13834 -0.03469 -0.01336 3.09680 0.00076 -3.13782 3.13936 0.00077 0.00034 -3.14124 3.13086 -0.01072 0.01776 -3.13157 3.13878 -0.01056 0.01536 3.14111 -3.09450 0.03125 0.00101 -3.13929 3.13958 -0.00072 -0.00156 3.13874 3.14003 -0.00286 -0.01583 3.13083 3.13357 -0.00296 -0.00094 3.13558 -3.12657 0.00995 0.00005 0.00005 0.00001 0.00003 0.00003 -0.00002 -0.00004 -0.00001 0.00006 -0.00002 -0.00006 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00022 -0.00001 -0.00018 0.00004 0.00018 -0.00003 0.00011 -0.00010 2.37281 2.36748 2.73425 2.87258 2.68684 2.70479 2.68172 2.66417 2.66701 1.92408 2.89452 2.91093 2.08711 2.68069 2.68297 2.08610 2.08681 2.07945 2.67855 2.68061 2.66959 2.07421 2.66864 2.06830 2.66580 2.06492 2.66638 2.06909 2.67142 2.07045 2.67319 2.07058 2.07076 2.67349 2.06981 2.67204 2.07012 2.06932 2.04319 1.87630 2.11199 2.10520 1.91756 2.17748 1.98073 2.15219 2.14990 1.94811 1.90544 1.81777 2.01341 1.88222 1.88537 2.07673 2.13102 2.07534 1.90519 1.92389 1.95171 1.89747 1.90256 1.88213 2.22674 2.22128 1.83487 2.07655 2.10335 2.10325 2.23475 2.23591 1.81185 2.10851 2.08582 2.08885 2.09966 2.09376 2.08971 2.08121 2.08976 2.11203 2.08554 2.09058 2.10662 2.09318 2.09323 2.09678 2.10155 2.08804 2.09360 2.08813 2.09751 2.09755 2.10744 2.08074 2.09498 2.10271 2.08347 2.09689 2.08600 2.09864 2.09854 -1.02709 2.52148 2.80996 0.07534 -1.31376 2.72277 0.71245 1.03413 -1.21253 3.06034 3.03991 -0.07654 0.62675 -2.48971 2.75954 -0.39224 -0.85234 2.27907 3.06393 -0.04046 0.34989 -2.75450 -3.06158 0.05498 0.05185 -3.11478 -3.11371 -0.00935 0.05601 -3.12282 1.65386 -1.47281 -2.44128 0.71523 -0.33264 2.82388 -3.08520 -1.00221 1.09134 0.98809 3.07108 -1.11856 -1.11883 0.96415 3.05770 -3.12880 0.01568 -0.00165 -3.14035 3.12784 -0.00275 0.00116 -3.12943 3.12845 0.00731 -0.00295 -3.12409 3.13841 -0.03469 -0.01353 3.09656 0.00059 -3.13797 3.13929 0.00073 0.00038 -3.14127 3.13099 -0.01066 0.01783 -3.13155 3.13871 -0.01068 0.01537 3.14119 -3.09441 0.03141 0.00097 -3.13919 3.13952 -0.00064 -0.00145 3.13871 3.14020 -0.00283 -0.01606 3.13082 3.13339 -0.00292 -0.00076 3.13555 -3.12646 0.00985 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.002302 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193217e-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 R38 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 9 11 4 6 9 10 11 9 11 26 7 8 22 12 13 23 24 25 14 15 16 27 17 28 19 29 20 30 18 31 18 32 33 21 34 21 35 36 1.2556 1.2528 1.4469 1.52 1.4217 1.4314 1.4192 1.4099 1.4112 1.0182 1.5318 1.5404 1.1044 1.4186 1.4198 1.1039 1.1043 1.1004 1.4174 1.4185 1.4127 1.0976 1.4122 1.0945 1.4107 1.0927 1.411 1.0949 1.4137 1.0957 1.4146 1.0957 1.0958 1.4148 1.0953 1.414 1.0955 1.0951 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 4 6 3 3 10 9 9 11 3 3 3 7 7 8 6 6 12 6 6 6 23 23 24 1 1 3 4 4 14 2 2 4 7 7 16 7 7 17 10 10 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 6 9 9 10 11 11 11 26 26 7 8 22 8 22 22 12 13 13 23 24 25 24 25 25 3 5 5 14 15 15 4 5 5 16 27 27 17 28 28 19 29 29 20 30 30 18 31 31 18 32 32 17 33 33 21 34 34 21 35 35 20 36 36 117.0705 107.5083 121.0285 120.6148 109.8647 124.7477 113.4881 123.3042 123.1867 111.6182 109.1835 104.1466 115.3641 107.8365 108.0197 118.9884 122.0992 118.9067 109.1592 110.2317 111.8278 108.717 109.0064 107.8363 127.5922 127.2595 105.1304 118.9748 120.5149 120.5078 128.0374 128.1147 103.8092 120.8095 119.5071 119.6832 120.3035 119.9641 119.7294 119.2459 119.7328 121.0108 119.4934 119.7818 120.6999 119.9304 119.9331 120.1363 120.4092 119.6362 119.9546 119.6407 120.1787 120.1806 120.7454 119.2182 120.0349 120.4748 119.3748 120.1442 119.5204 120.2429 120.2361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 6 6 9 9 4 4 4 9 9 9 4 4 6 6 3 3 11 11 3 3 10 10 11 11 26 26 9 9 26 26 3 3 8 8 22 22 3 3 3 7 7 7 22 22 22 6 6 13 13 6 6 12 12 4 4 15 15 4 4 14 14 7 7 27 27 7 7 28 28 10 10 29 29 10 10 30 30 12 12 31 31 13 13 32 32 14 14 34 34 15 15 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 10 11 10 11 7 8 22 7 8 22 1 5 1 5 14 15 14 15 2 5 2 5 1 3 1 3 2 4 2 4 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 19 29 19 29 20 30 20 30 18 31 18 31 18 32 18 32 21 34 21 34 21 35 21 35 17 33 17 33 16 33 16 33 20 36 20 36 19 36 19 -58.8538 144.5144 160.9515 4.3197 -75.2695 155.9932 40.8131 59.2943 -69.4429 175.3769 174.1552 -4.3853 35.8554 -142.685 158.087 -22.4833 -48.9136 130.5161 175.5432 -2.3224 20.0899 -157.7757 -175.4002 3.1467 2.9808 -178.4723 -178.3941 -0.5307 3.2228 -178.9138 94.7799 -84.3406 -139.8374 41.0421 -19.0289 161.8506 -176.7745 -57.4274 62.5243 56.5965 175.9436 -64.1046 -64.1124 55.2347 175.1865 -179.2609 0.9104 -0.112 -179.9407 179.2013 -0.1625 0.0802 -179.2837 179.2535 0.4174 -0.1763 -179.0124 179.8135 -1.9876 -0.7656 177.4333 0.0435 -179.7841 179.8719 0.0443 0.0197 -179.9798 179.3851 -0.6145 1.0178 -179.4259 179.8386 -0.6051 0.8803 179.9725 -177.3017 1.7905 0.0578 -179.8682 179.8849 -0.041 -0.0893 179.8367 179.9102 -0.1638 -0.9072 179.3833 179.5401 -0.1694 -0.0541 179.6555 -179.1393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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AuxInfo=1/0/N:8,18,21,16,17,19,20,12,13,14,15,6,7,10,9,11,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s1s3s5;s4;s2s4s5;s7;s7;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s6;s8;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729219 0.000000 2.403267 3.563682 0.000000 3.536250 2.403039 1.446882 0.000000 2.389114 2.396564 2.248405 2.227523 0.000000 3.068173 4.821636 1.520033 2.530952 3.604185 0.000000 3.473439 5.123299 2.524371 3.205906 3.962449 1.531773 0.000000 3.136823 6.052925 2.494440 3.795870 4.475014 1.540429 2.596305 0.000000 1.255614 3.568517 1.421685 2.313511 1.409882 2.561159 3.110771 3.157278 0.000000 4.821357 3.036261 2.500333 1.431367 3.586094 3.138097 3.959515 4.342810 3.645752 0.000000 3.566401 1.252764 2.345872 1.419205 1.411241 3.663967 4.068141 4.834609 2.359106 2.525591 0.000000 4.727898 5.207252 3.398995 3.527518 4.664301 2.542601 1.418572 3.795588 4.148781 3.963377 4.394007 0.000000 3.259750 5.844893 3.348039 4.222571 4.284780 2.583302 1.419790 3.088404 3.365295 5.208674 4.773438 2.444441 0.000000 5.988227 3.071536 3.755443 2.454299 4.408692 4.298096 4.790461 5.628085 4.765684 1.417430 3.092508 4.395939 6.055229 0.000000 5.224356 4.280460 2.928343 2.474462 4.478559 3.277786 4.454772 4.076278 4.212686 1.418522 3.670098 4.626847 5.734198 2.462266 0.000000 5.582830 5.984955 4.634123 4.696606 5.515383 3.852127 2.461903 4.976709 5.132117 5.199176 5.312710 1.412710 2.828601 5.410223 5.981420 0.000000 4.404941 6.544436 4.593072 5.235452 5.194721 3.874927 2.456320 4.457175 4.518248 6.198355 5.627302 2.818164 1.412201 6.824896 6.871468 2.444929 0.000000 5.451467 6.612545 5.127131 5.439537 5.750666 4.375919 2.844642 5.247091 5.288936 6.200476 5.869325 2.446867 2.453125 6.554355 6.982095 1.413681 1.414614 0.000000 7.241320 4.326461 4.918783 3.742389 5.757902 5.283064 5.859624 6.490876 6.042431 2.439858 4.448484 5.348944 7.204857 1.410679 2.826767 6.344977 7.970302 7.601919 0.000000 6.629456 5.255616 4.325358 3.758109 5.816058 4.492431 5.581920 5.207969 5.621945 2.444167 4.870458 5.527943 6.931296 2.832815 1.411005 6.823435 8.000717 7.960209 2.443870 0.000000 7.524414 5.282120 5.156241 4.257903 6.361385 5.369279 6.203468 6.319813 6.408983 2.826613 5.192410 5.851241 7.593125 2.456067 2.452366 6.992270 8.501692 8.245883 1.414790 1.414008 0.000000 4.084063 4.963682 2.085840 2.590936 4.239046 1.104384 2.145300 2.155252 3.405308 2.651352 3.945012 2.592196 3.441357 3.727497 2.571933 3.996269 4.589365 4.814982 4.500476 3.600866 4.453711 0.000000 4.088519 6.949713 3.450855 4.635213 5.471023 2.169746 2.821691 1.103934 4.171817 5.025866 5.757932 3.849894 3.247411 6.212567 4.676062 4.917068 4.457626 5.170340 6.958600 5.631466 6.711691 2.504244 0.000000 3.547397 6.176816 2.719939 3.926952 4.720750 2.183800 3.535425 1.104314 3.476007 4.263678 4.999329 4.622925 4.152801 5.626566 3.689253 5.900903 5.537239 6.285749 6.358506 4.741780 5.995099 2.461926 1.794597 0.000000 2.473428 6.244235 2.783731 4.213151 4.322914 2.200985 2.917907 1.100401 2.917069 5.025022 4.992346 4.289645 2.915286 6.324163 4.906793 5.310360 4.273587 5.306468 7.311070 6.131857 7.236010 3.087737 1.794656 1.781801 0.000000 2.733596 2.745563 3.227761 3.208992 1.018207 4.534617 4.760359 5.301240 2.144992 4.529119 2.145091 5.465222 4.858358 5.236596 5.443440 6.163921 5.629343 6.239909 6.587939 6.758149 7.256910 5.232627 6.300399 5.561538 4.994288 0.000000 5.275145 5.031795 3.486505 3.306464 4.903565 2.728838 2.179672 4.073695 4.504336 3.343570 4.337794 1.097636 3.439560 3.608599 3.959058 2.176309 3.915797 3.439639 4.395900 4.673920 4.871715 2.332972 4.143057 4.698205 4.772064 5.786955 0.000000 2.637597 6.146009 3.398889 4.527637 4.236696 2.802279 2.183117 2.829426 3.130394 5.612705 4.994988 3.439480 1.094498 6.622091 6.010908 3.923033 2.173758 3.441652 7.795571 7.281162 8.089260 3.821720 3.106375 3.850092 2.284036 4.718741 4.348233 0.000000 6.073415 2.574991 4.066502 2.670061 4.249336 4.695986 4.902757 6.135596 4.842919 2.177033 2.882315 4.391618 6.042302 1.092721 3.448563 5.187878 6.641099 6.275181 2.184580 3.925455 3.450585 4.303065 6.744335 6.277071 6.716002 4.952731 3.732534 6.672213 0.000000 4.667331 4.716806 2.609593 2.704256 4.371958 2.917951 4.326481 3.342979 3.833245 2.180367 3.894209 4.811936 5.477843 3.450499 1.094929 6.216050 6.742174 7.060877 3.921025 2.183421 3.447376 2.404340 4.014937 2.760245 4.136046 5.325601 4.334773 5.571678 4.346811 0.000000 6.589264 6.383531 5.452219 5.288687 6.275719 4.719527 3.451706 5.910431 6.036730 5.590469 5.883668 2.177364 3.924242 5.537794 6.414408 1.095653 3.439933 2.180419 6.323991 7.086334 7.051923 4.672373 5.807021 6.773771 6.332979 6.918877 2.502986 5.018683 5.241186 6.799099 0.000000 4.744522 7.294041 5.391464 6.123224 5.768521 4.754753 3.446101 5.123510 5.090832 7.177478 6.382329 3.913878 2.173762 7.838967 7.843003 3.438621 1.095720 2.179363 9.020832 9.015583 9.557144 5.559637 5.108771 6.207010 4.740024 6.054115 5.011513 2.496812 7.617805 7.640893 4.347001 0.000000 6.390324 7.403114 6.187413 6.431304 6.640338 5.471702 3.940453 6.312717 6.272559 7.180124 6.758955 3.441157 3.445610 7.417128 8.013565 2.181008 2.181869 1.095815 8.436411 8.950311 9.149172 5.887528 6.186089 7.363829 6.327127 7.038513 4.345782 4.345187 7.045326 8.134967 2.514627 2.512619 0.000000 8.151303 4.807577 5.876162 4.619072 6.517280 6.234730 6.653355 7.505511 6.931554 3.430153 5.146932 5.977475 7.974804 2.167523 3.922041 6.806639 8.612001 8.100857 1.095301 3.438134 2.180039 5.464241 7.940165 7.425103 8.314954 7.277920 5.006838 8.638538 2.508400 5.016161 6.624947 9.663898 8.843420 0.000000 7.164156 6.238371 4.976225 4.640527 6.606132 5.013491 6.215904 5.444849 6.269063 3.434865 5.784465 6.263136 7.532599 3.928261 2.169653 7.588236 8.663838 8.693946 3.439124 1.095469 2.180647 4.112364 5.774947 4.818001 6.398784 7.547673 5.439494 7.800083 5.020866 2.507571 7.882086 9.656768 9.703104 4.347333 0.000000 8.593285 6.279490 6.225862 5.352943 7.447108 6.362076 7.183653 7.239078 7.492431 3.921664 6.263365 6.759942 8.588798 3.446929 3.444253 7.850888 9.469759 9.149699 2.182064 2.181287 1.095053 5.393437 7.550362 6.864721 8.195179 8.331599 5.734050 9.103434 4.355522 4.352972 7.820430 10.537856 10.021684 2.514562 2.515577 0.000000 0.4498726 0.2377620 0.2132605 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= 234 234 235 235 235 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 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= 12246 NPrTT= 63321 LenC2= 11095 LenP2D= 36037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.14D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 236 237 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.718411925801 -931.303498020062 0.414913905739 -932.023237780286 -0.719739760224 -932.183775226324 -0.160537446038 -932.191665413965 -0.007890187641 -932.196317195051 -0.004651781086 -932.196623860798 -0.000306665747 -932.196658507362 -0.000034646563 -932.196664693230 -0.000006185869 -932.196768735827 -0.000104042596 -932.196772218155 -0.000003482329 -932.196769784086 0.000002434069 -932.196773169611 -0.000003385525 -932.196773328420 -0.000000158809 -932.196773334737 -0.000000006316 -932.196773334823 -0.000000000086 -932.196773334910 -0.000000000087 -932.196773334935 -0.000000000025 -932.196773335 18 9.284154972521e+02 -5.455075196986e+03 1.952901201537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26877655e-02 -7.74984488e-01 2.76654499e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055862620 0.027060432 0.037604494 0.043337383 0.011391782 -0.056293553 -0.010316185 0.008128781 -0.009869756 0.011838490 0.021180108 0.001892876 0.009310175 -0.029385047 0.014163949 0.005481877 -0.004944053 0.009074359 0.012260329 -0.001513954 0.004623737 -0.004695015 0.002435433 0.009462467 0.062743100 -0.018561049 -0.035357102 -0.013719546 0.001050611 -0.012715746 -0.050583111 -0.011578579 0.048207085 0.004448735 -0.003324390 -0.001561774 -0.005336944 0.008637862 0.006784073 -0.002920906 0.000609600 -0.008416071 -0.008447479 0.003475566 0.006626943 0.002208501 -0.007897075 -0.007322681 -0.007745098 0.005251300 0.000441715 -0.007650730 -0.002999148 -0.007124742 0.006564677 -0.001728235 -0.007725324 0.003906811 -0.001232237 0.008562093 0.010205835 -0.005743778 0.002187371 -0.007437671 0.011837498 -0.002325353 -0.001440511 -0.004914220 0.000497668 0.005131428 0.000086472 0.001697389 0.000673502 -0.000769394 -0.001606378 -0.000551057 0.001444707 -0.000514403 0.004241646 -0.001876904 0.001066217 -0.001054533 -0.000008328 0.000693852 -0.001319924 -0.000745035 0.000930140 -0.003126917 0.001405189 0.000680404 0.000582748 -0.003564620 -0.003102684 -0.003949520 0.002123647 0.000051742 -0.003482711 -0.001460438 -0.003151938 0.001757799 -0.001067765 -0.002740349 0.001055497 -0.000288044 0.003627817 0.003891947 -0.002516697 0.000951462 0.062743100 0.015292311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.214124946905 -932.214139644242 -0.000014697337 -932.214139230604 0.000000413638 -932.214139735243 -0.000000504638 -932.214139764434 -0.000000029192 -932.214139772258 -0.000000007823 -932.214139772927 -0.000000000669 -932.214139772949 -0.000000000022 -932.214139773006 -0.000000000057 -932.214139773 9 9.276864872009e+02 -5.437894028797e+03 1.944635297190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758262 -18.757888 -14.090761 -14.083293 -14.061646 -10.051520 -10.049262 -9.969959 -9.967613 -9.923488 -9.922521 -9.922073 -9.919892 -9.918815 -9.917579 -9.913024 -9.912864 -9.912559 -9.911357 -9.909143 -9.896505 -1.023683 -0.971211 -0.944530 -0.871163 -0.822889 -0.786703 -0.774932 -0.723277 -0.693466 -0.688249 -0.680632 -0.666072 -0.629335 -0.603903 -0.579662 -0.563549 -0.553638 -0.548839 -0.528788 -0.515004 -0.490808 -0.475144 -0.458727 -0.450774 -0.434545 -0.424927 -0.414467 -0.405980 -0.403084 -0.394723 -0.388545 -0.386310 -0.378760 -0.377216 -0.367861 -0.360181 -0.349169 -0.344206 -0.334074 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.85917 0.97261 0.86100 1.03767 1.18962 1.15484 0.28290 0.39435 0.37358 1.13253 0.85917 0.97591 0.85341 1.10385 1.23394 1.04127 0.33838 0.41130 0.28299 1.15942 0.83072 0.83863 0.77524 0.96648 0.97015 1.05936 0.16158 0.10568 0.24981 1.15922 0.83093 0.82197 0.77574 0.99099 1.08433 0.98098 0.18151 0.24092 0.18420 1.15913 0.83113 0.82717 0.72893 1.05785 1.04204 1.03323 0.23993 0.28328 0.23415 1.17438 0.81391 0.73069 0.67662 0.90030 0.79596 0.88857 0.13989 0.11773 0.04024 1.17439 0.81396 0.75332 0.39263 0.89120 0.84769 0.84828 -0.20932 -0.01033 -0.01187 1.17421 0.81428 0.72295 0.71522 0.93078 0.94229 0.84879 0.21677 0.21192 0.13284 1.17442 0.81436 0.79190 0.12441 0.84424 0.84108 0.82697 0.07964 0.14911 0.11241 1.17437 0.81410 0.76438 0.32309 0.80259 0.82210 0.95658 -0.02171 0.10577 -0.18976 1.17442 0.81437 0.78991 0.11676 0.83894 0.82076 0.85363 0.10725 0.17228 0.10200 1.17440 0.81402 0.75310 0.56207 0.92214 0.83929 0.84849 0.19521 0.16835 0.13386 1.17438 0.81399 0.75338 0.56418 0.89832 0.85165 0.86356 0.05462 0.21191 0.16588 1.17437 0.81408 0.75346 0.55470 0.87167 0.81004 0.93884 0.11965 0.15514 0.16850 1.17435 0.81409 0.75083 0.53271 0.87436 0.83795 0.91473 0.11884 0.19805 0.14161 1.17441 0.81414 0.75509 0.52637 0.90035 0.84806 0.85668 -0.00955 0.19669 0.17046 1.17441 0.81412 0.75462 0.53605 0.92431 0.83594 0.84488 0.16352 0.12008 0.08390 1.17443 0.81416 0.75619 0.53746 0.90933 0.83503 0.85578 0.06842 0.12380 0.16315 1.17442 0.81414 0.75637 0.53222 0.86107 0.80926 0.93281 0.10665 0.17327 0.05322 1.17441 0.81414 0.75543 0.53241 0.85495 0.80966 0.93979 0.06984 0.15690 0.10619 1.17441 0.81418 0.75499 0.53618 0.87457 0.82321 0.90743 0.18086 0.20660 -0.02415 0.51672 0.22173 0.50787 0.26701 0.50951 0.27137 0.50721 0.22711 0.48064 0.15882 0.51528 0.25093 0.51314 0.22906 0.50982 0.21295 0.51352 0.22184 0.51589 0.25526 0.51582 0.25481 0.51567 0.25328 0.51510 0.25232 0.51540 0.25282 0.51519 0.25102 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258249 -0.232740 -0.117075 -0.250787 -0.436839 -0.278295 0.510053 -0.710054 0.241460 0.448491 0.209680 -0.410920 -0.351880 -0.360458 -0.357519 -0.232711 -0.251824 -0.237756 -0.213427 -0.213732 -0.248297 0.261548 0.225115 0.219115 0.265682 0.360534 0.233786 0.257801 0.277226 0.264640 0.228852 0.229370 0.231051 0.232585 0.231784 0.233791 0.00000 8.74412193e-02 -1.18948788e+00 3.81981405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2223 -3.0234 0.9709 3.1832 -116.9992 -122.5973 -120.0137 -5.8082 10.0470 1.7099 2.8709 -2.7272 -0.1437 -5.8082 10.0470 1.7099 1.8632 25.0998 5.8084 13.5536 -48.2875 -14.0128 2.1027 -26.9828 -29.9956 12.4178 -4283.8793 -1755.7382 -1300.3526 -132.7933 41.4616 19.3189 -88.1382 -14.6479 -11.2644 -1104.1976 -926.8250 -529.6725 28.6542 71.9453 -9.2281 0 -932.2141398 5.713E-9 2.396E-5 2.1344285,-2.0276267,-0.1068018,-4.3182391,7.4696681,1.2712631 C01 [X(C16H15N3O2)] 0.0874412 -1.1894879 0.3819814 @ -0.000029360 0.000004665 0.000043505 0.000027191 0.000015611 -0.000040711 0.000056215 0.000027483 0.000038651 0.000042955 0.000032351 -0.000024478 -0.000057471 0.000058901 0.000016666 -0.000086471 -0.000066615 -0.000020801 0.000003780 0.000050343 -0.000003707 0.000007123 0.000010593 -0.000015655 -0.000018368 0.000006979 -0.000069708 -0.000015514 -0.000027445 0.000010750 0.000005653 -0.000082279 0.000059965 -0.000003292 -0.000011480 0.000006103 0.000003433 -0.000014784 -0.000002553 -0.000012687 0.000007030 -0.000007709 -0.000006461 -0.000000921 -0.000000199 -0.000004482 0.000008267 0.000004836 0.000014258 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AuxInfo=1/0/N:8,18,21,16,17,19,20,12,13,14,15,6,7,10,9,11,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s1s3s5;s4;s2s4s5;s7;s7;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s6;s8;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000215084 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:8,18,21,16,17,19,20,12,13,14,15,6,7,10,9,11,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s1s3s5;s4;s2s4s5;s7;s7;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s6;s8;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13035.inp" -scrdir="/scratch/" chk=000215084-Freq.chk nprocshared=4 mem=3GB #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 000215084 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000269 0.000068 0.024864 0.007908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.435127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1633.3581463388 240 564 240 74 74 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 0 266.19009999999986 AuxInfo=1/0/N:8,18,21,16,17,19,20,12,13,14,15,6,7,10,9,11,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s1s3s5;s4;s2s4s5;s7;s7;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s6;s8;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729219 0.000000 2.403267 3.563682 0.000000 3.536250 2.403039 1.446882 0.000000 2.389113 2.396564 2.248405 2.227523 0.000000 3.068172 4.821635 1.520032 2.530952 3.604184 0.000000 3.473439 5.123299 2.524370 3.205906 3.962449 1.531773 0.000000 3.136823 6.052925 2.494440 3.795870 4.475013 1.540429 2.596305 0.000000 1.255614 3.568516 1.421685 2.313510 1.409881 2.561158 3.110770 3.157277 0.000000 4.821357 3.036262 2.500334 1.431367 3.586094 3.138097 3.959515 4.342811 3.645753 0.000000 3.566401 1.252765 2.345872 1.419205 1.411241 3.663966 4.068141 4.834609 2.359105 2.525591 0.000000 4.727898 5.207252 3.398994 3.527518 4.664301 2.542601 1.418572 3.795588 4.148780 3.963377 4.394006 0.000000 3.259750 5.844893 3.348038 4.222571 4.284780 2.583301 1.419790 3.088404 3.365295 5.208674 4.773438 2.444441 0.000000 5.988227 3.071536 3.755442 2.454298 4.408691 4.298095 4.790461 5.628085 4.765683 1.417429 3.092507 4.395939 6.055229 0.000000 5.224356 4.280460 2.928343 2.474461 4.478558 3.277786 4.454772 4.076278 4.212686 1.418522 3.670098 4.626847 5.734198 2.462266 0.000000 5.582831 5.984955 4.634123 4.696607 5.515383 3.852127 2.461903 4.976709 5.132116 5.199177 5.312710 1.412710 2.828601 5.410224 5.981420 0.000000 4.404941 6.544436 4.593071 5.235453 5.194721 3.874927 2.456320 4.457174 4.518248 6.198355 5.627301 2.818164 1.412201 6.824896 6.871468 2.444928 0.000000 5.451466 6.612545 5.127130 5.439537 5.750666 4.375918 2.844642 5.247091 5.288936 6.200475 5.869324 2.446867 2.453125 6.554355 6.982095 1.413681 1.414613 0.000000 7.241320 4.326461 4.918783 3.742389 5.757902 5.283064 5.859624 6.490877 6.042431 2.439858 4.448484 5.348944 7.204857 1.410680 2.826767 6.344977 7.970302 7.601919 0.000000 6.629457 5.255617 4.325359 3.758109 5.816058 4.492431 5.581920 5.207970 5.621945 2.444167 4.870459 5.527943 6.931296 2.832816 1.411006 6.823436 8.000717 7.960210 2.443870 0.000000 7.524414 5.282120 5.156240 4.257903 6.361384 5.369278 6.203467 6.319813 6.408982 2.826612 5.192409 5.851241 7.593124 2.456067 2.452365 6.992270 8.501692 8.245883 1.414790 1.414007 0.000000 4.084063 4.963682 2.085839 2.590936 4.239046 1.104384 2.145300 2.155252 3.405307 2.651353 3.945012 2.592195 3.441356 3.727497 2.571933 3.996269 4.589365 4.814981 4.500477 3.600867 4.453711 0.000000 4.088519 6.949713 3.450855 4.635213 5.471023 2.169747 2.821691 1.103934 4.171817 5.025866 5.757932 3.849895 3.247410 6.212567 4.676062 4.917068 4.457626 5.170340 6.958601 5.631467 6.711691 2.504244 0.000000 3.547396 6.176815 2.719939 3.926952 4.720749 2.183800 3.535425 1.104315 3.476006 4.263678 4.999329 4.622925 4.152801 5.626566 3.689253 5.900903 5.537238 6.285748 6.358507 4.741781 5.995099 2.461926 1.794596 0.000000 2.473428 6.244235 2.783731 4.213150 4.322914 2.200985 2.917907 1.100400 2.917069 5.025023 4.992346 4.289644 2.915285 6.324163 4.906793 5.310360 4.273587 5.306467 7.311070 6.131858 7.236010 3.087737 1.794656 1.781800 0.000000 2.733596 2.745563 3.227761 3.208992 1.018208 4.534616 4.760359 5.301240 2.144992 4.529119 2.145091 5.465222 4.858358 5.236595 5.443440 6.163921 5.629343 6.239908 6.587939 6.758149 7.256910 5.232627 6.300399 5.561537 4.994288 0.000000 5.275145 5.031795 3.486505 3.306464 4.903565 2.728838 2.179672 4.073695 4.504336 3.343570 4.337794 1.097637 3.439560 3.608599 3.959058 2.176310 3.915797 3.439639 4.395900 4.673921 4.871714 2.332972 4.143057 4.698205 4.772064 5.786955 0.000000 2.637596 6.146009 3.398889 4.527638 4.236696 2.802280 2.183117 2.829426 3.130394 5.612705 4.994988 3.439480 1.094498 6.622091 6.010908 3.923034 2.173758 3.441652 7.795572 7.281163 8.089260 3.821720 3.106376 3.850092 2.284035 4.718741 4.348234 0.000000 6.073415 2.574991 4.066502 2.670061 4.249336 4.695986 4.902757 6.135596 4.842919 2.177033 2.882315 4.391619 6.042302 1.092720 3.448563 5.187879 6.641099 6.275181 2.184580 3.925455 3.450585 4.303065 6.744336 6.277071 6.716002 4.952731 3.732534 6.672214 0.000000 4.667331 4.716807 2.609593 2.704255 4.371957 2.917951 4.326481 3.342979 3.833245 2.180367 3.894208 4.811936 5.477843 3.450499 1.094929 6.216051 6.742173 7.060877 3.921025 2.183422 3.447375 2.404340 4.014937 2.760245 4.136046 5.325601 4.334773 5.571678 4.346811 0.000000 6.589264 6.383531 5.452219 5.288687 6.275719 4.719527 3.451706 5.910431 6.036729 5.590469 5.883668 2.177364 3.924242 5.537794 6.414408 1.095653 3.439933 2.180420 6.323991 7.086334 7.051923 4.672373 5.807022 6.773771 6.332978 6.918877 2.502986 5.018683 5.241186 6.799099 0.000000 4.744523 7.294041 5.391464 6.123225 5.768522 4.754753 3.446101 5.123510 5.090832 7.177478 6.382330 3.913878 2.173763 7.838967 7.843003 3.438621 1.095720 2.179363 9.020833 9.015583 9.557144 5.559637 5.108771 6.207010 4.740024 6.054115 5.011514 2.496813 7.617806 7.640893 4.347001 0.000000 6.390324 7.403114 6.187413 6.431305 6.640339 5.471702 3.940453 6.312717 6.272559 7.180124 6.758955 3.441157 3.445611 7.417128 8.013565 2.181007 2.181869 1.095815 8.436411 8.950311 9.149171 5.887528 6.186089 7.363829 6.327127 7.038513 4.345782 4.345187 7.045326 8.134966 2.514626 2.512620 0.000000 8.151304 4.807577 5.876163 4.619072 6.517280 6.234730 6.653355 7.505512 6.931554 3.430153 5.146931 5.977475 7.974804 2.167524 3.922041 6.806640 8.612001 8.100858 1.095301 3.438134 2.180040 5.464241 7.940166 7.425103 8.314954 7.277920 5.006839 8.638539 2.508400 5.016161 6.624947 9.663899 8.843420 0.000000 7.164155 6.238371 4.976224 4.640527 6.606131 5.013491 6.215904 5.444849 6.269062 3.434864 5.784464 6.263136 7.532598 3.928261 2.169653 7.588237 8.663838 8.693945 3.439124 1.095469 2.180647 4.112364 5.774946 4.818000 6.398783 7.547672 5.439493 7.800083 5.020866 2.507570 7.882086 9.656768 9.703104 4.347333 0.000000 8.593285 6.279490 6.225861 5.352943 7.447108 6.362076 7.183653 7.239078 7.492430 3.921663 6.263365 6.759942 8.588797 3.446929 3.444253 7.850889 9.469759 9.149699 2.182063 2.181287 1.095054 5.393438 7.550363 6.864721 8.195179 8.331599 5.734050 9.103434 4.355522 4.352972 7.820430 10.537856 10.021683 2.514562 2.515578 0.000000 C16H15N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:8,18,21,16,17,19,20,12,13,14,15,6,7,10,9,11,5,3,4,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s6;s6;s1s3s5;s4;s2s4s5;s7;s7;s10;s10;s12;s13;s16s17;s14;s15;s19s20;s6;s8;s8;s8;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4498727 0.2377620 0.2132605 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= 12246 NPrTT= 63321 LenC2= 11095 LenP2D= 36037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.14D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.733692035296 -930.970963774856 0.762728260440 -931.827919669963 -0.856955895108 -932.207743203338 -0.379823533375 -932.207439070970 0.000304132368 -932.213441696052 -0.006002625082 -932.213903988591 -0.000462292539 -932.214035204311 -0.000131215720 -932.214061683291 -0.000026478980 -932.214162431814 -0.000100748523 -932.214163750123 -0.000001318309 -932.214164028377 -0.000000278254 -932.214165966263 -0.000001937886 -932.214166293279 -0.000000327016 -932.214166318199 -0.000000024920 -932.214166318563 -0.000000000364 -932.214166318623 -0.000000000060 -932.214166318662 -0.000000000038 -932.214166319 18 9.276864643898e+02 -5.437894170247e+03 1.944635393200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.12D+02 7.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.30D+02 2.23D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.09D-01 5.99D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.68D-04 1.33D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 6.79D-08 1.94D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 9.76D-12 2.93D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.37D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 531 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.047 -36.902 168.198 6.896 12.423 175.386 414.944 -108.773 315.778 3.486 39.579 365.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4888.500S 2017-11-24T11:50:08.000+01:00 -18.75825 -18.75787 -14.09075 -14.08329 -14.06165 -10.05152 -10.04926 -9.96995 -9.96762 -9.92348 -9.92254 -9.92207 -9.91989 -9.91881 -9.91758 -9.91303 -9.91287 -9.91256 -9.91136 -9.90914 -9.89650 -1.02369 -0.97121 -0.94453 -0.87116 -0.82289 -0.78670 -0.77493 -0.72328 -0.69347 -0.68825 -0.68063 -0.66607 -0.62934 -0.60390 -0.57966 -0.56355 -0.55364 -0.54884 -0.52879 -0.51500 -0.49081 -0.47515 -0.45873 -0.45077 -0.43454 -0.42493 -0.41447 -0.40598 -0.40308 -0.39472 -0.38855 -0.38631 -0.37876 -0.37721 -0.36786 -0.36018 -0.34917 -0.34420 -0.33407 -0.33049 -0.32683 -0.32141 -0.31682 -0.30204 -0.29927 -0.25610 -0.25260 -0.24640 -0.24127 -0.23254 -0.23216 -0.22669 -0.19598 -0.06115 -0.05299 -0.05162 -0.04387 -0.03210 -0.00306 0.03546 0.05352 0.07650 0.07975 0.08646 0.08970 0.09583 0.10275 0.11382 0.12130 0.12397 0.12577 0.13063 0.13304 0.13748 0.14900 0.15234 0.15704 0.16035 0.16353 0.17008 0.18563 0.19602 0.19802 0.20341 0.20680 0.21477 0.21957 0.22688 0.22800 0.23946 0.24537 0.25246 0.26176 0.26892 0.27213 0.28203 0.28648 0.29557 0.30360 0.30742 0.31083 0.31759 0.32610 0.32992 0.33266 0.33927 0.34441 0.35369 0.35951 0.36081 0.36203 0.37312 0.38058 0.38234 0.38637 0.39363 0.39869 0.40107 0.40258 0.41127 0.41665 0.42577 0.42907 0.43057 0.44125 0.45254 0.46148 0.46807 0.47812 0.49201 0.49320 0.49801 0.50837 0.51731 0.53390 0.55299 0.55806 0.57993 0.58938 0.59224 0.60525 0.61225 0.61343 0.62032 0.64630 0.65232 0.65770 0.67844 0.68881 0.69429 0.72150 0.72997 0.73156 0.75234 0.77554 0.78837 0.80970 0.81712 0.82274 0.83474 0.85098 0.87781 0.89348 0.89714 0.90739 0.91331 0.92900 0.94244 0.94999 0.95877 0.98660 0.99389 1.00772 1.01010 1.02773 1.04379 1.08154 1.09946 1.11754 1.12294 1.13904 1.16356 1.17432 1.18394 1.20746 1.22839 1.26155 1.29439 1.32040 1.33132 1.36549 1.38262 1.45373 1.47902 1.52518 1.54187 1.65963 1.72046 22.27833 22.30892 22.36826 22.41561 22.52745 22.52944 22.54750 22.55243 22.60741 22.62058 22.63686 22.66396 22.67881 22.68629 22.75824 22.77657 31.44149 31.48086 31.51421 41.53256 41.55792 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 N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.258227 -0.232746 -0.117053 -0.250841 -0.437012 -0.277802 0.509282 -0.710268 0.241447 0.448553 0.209804 -0.410461 -0.351607 -0.360623 -0.357480 -0.232828 -0.251799 -0.237745 -0.213511 -0.213705 -0.248279 0.261525 0.225137 0.219136 0.265688 0.360540 0.233706 0.257739 0.277314 0.264672 0.228909 0.229346 0.231045 0.232609 0.231752 0.233785 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 O O N N N C C C C C C C C C C C C C C C C -0.258227 -0.232746 -0.117053 -0.250841 -0.076473 -0.016277 0.509282 -0.000307 0.241447 0.448553 0.209804 -0.176754 -0.093868 -0.083309 -0.092808 -0.003919 -0.022454 -0.006700 0.019098 0.018046 -0.014494 0.00000 1.32897266e-01 -1.10084078e+00 5.82334204e-01 2.31046816e+02 -3.69024145e+01 1.68198391e+02 6.89602870e+00 1.24226643e+01 1.75385619e+02 -5.3550 -0.0008 -0.0006 0.0003 7.4904 9.8467 23.5677 30.9720 42.0876 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 23.3476 30.9482 42.0656 60.7233 82.3688 90.7943 127.7725 183.9930 187.7540 207.3898 217.9218 245.3865 256.2969 275.3089 320.5494 352.8476 388.1080 403.6402 407.6527 420.4771 446.4936 499.9322 538.0291 583.1668 591.5358 611.7252 615.7688 622.5718 638.3161 666.0052 678.9580 696.5285 701.3440 704.4483 725.6051 761.7205 764.8569 786.4181 842.6454 851.3894 854.7905 914.5740 925.8307 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