Gaussian 09 GINC-KIMIK2029 CBGUSER 000196017 EM64L-G09RevD.01 1-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 286.1302999999998 0 1 AuxInfo=1/0/N:20,21,17,16,15,13,18,19,11,10,12,14,9,6,7,8,4,3,5,2,1/E:(1,2)(7,8)(15,16)/CRV:1.3,2.3,7.3,8.3,15.1,16.1/rA:38OOOOOOO1O1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s9s16;s7s9;s8s9;s18;s19s20;s10;s11;s12;s13;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6828.inp" -scrdir="/scratch/" chk=000196017.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 000196017 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 13 14 14 16 10 29 11 30 12 33 15 36 18 19 17 18 19 11 12 22 13 23 14 24 15 25 26 27 28 17 31 32 34 35 20 21 21 37 38 1.4463 1.4424 1.4172 1.4548 1.435 0.9879 1.4306 0.9952 1.433 0.987 1.4245 0.9923 1.1993 1.2048 1.4768 1.4462 1.4344 1.5474 1.5411 1.1145 1.5458 1.1177 1.546 1.115 1.5398 1.1139 1.1057 1.1061 1.1073 1.5335 1.1047 1.1068 1.1201 1.1154 1.5174 1.5178 1.3374 1.0798 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 13 14 10 11 12 15 17 17 18 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 6 13 13 27 2 2 2 17 17 31 9 9 9 16 16 34 7 7 9 8 8 9 18 18 21 19 19 20 1 2 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 16 29 30 33 36 18 19 19 11 12 22 12 22 22 10 13 23 13 23 23 10 14 24 14 24 24 11 15 25 15 25 25 2 12 26 12 26 26 13 27 28 27 28 28 17 31 32 31 32 32 16 34 35 34 35 35 9 20 20 9 21 21 21 37 37 20 38 38 115.1194 115.7553 109.6387 109.5669 109.586 110.349 123.1138 124.8004 110.3984 103.0905 109.9887 108.2876 112.3056 112.3662 110.4822 110.6218 106.8155 106.8759 112.3408 109.5807 110.4361 104.1127 109.5689 110.0742 110.0934 112.0872 110.6997 112.32 103.0876 107.7527 111.3082 110.7431 111.3612 105.0361 109.6204 109.9966 104.6793 111.6187 115.2986 110.214 111.0546 103.8606 110.4414 111.5459 109.5622 105.8206 105.2669 111.2126 111.5097 112.3549 110.3672 112.6972 107.999 108.6786 109.7767 109.6213 107.9414 124.8574 130.4341 104.6623 125.6625 129.389 104.9459 109.7994 120.1258 130.0747 109.7912 120.1404 130.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 14 14 14 13 13 13 16 16 16 14 14 14 29 29 29 30 30 30 33 33 33 36 36 36 18 18 18 19 19 19 17 17 19 19 17 17 18 18 3 3 3 12 12 12 22 22 22 3 3 3 11 11 11 22 22 22 4 4 4 10 10 10 23 23 23 5 5 5 10 10 10 24 24 24 1 1 1 11 11 11 25 25 25 2 2 2 31 31 31 32 32 32 7 7 9 9 8 8 9 9 18 18 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 14 14 14 14 14 14 16 16 16 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 11 15 25 2 12 26 1 12 26 17 31 32 11 12 22 10 13 23 10 14 24 13 27 28 16 34 35 16 34 35 7 20 7 20 8 21 8 21 4 13 23 4 13 23 4 13 23 5 14 24 5 14 24 5 14 24 1 15 25 1 15 25 1 15 25 1 2 26 1 2 26 1 2 26 6 27 28 6 27 28 6 27 28 9 34 35 9 34 35 9 34 35 21 37 21 37 20 38 20 38 19 38 19 38 55.4682 175.3844 -66.7702 -173.1528 -61.1701 66.601 -57.1522 -172.6066 62.0134 134.0555 -107.7557 11.7775 -171.0048 -51.0555 69.7659 -37.0517 -159.5997 82.1805 -175.949 66.3194 -55.6392 -69.1422 53.5782 171.2579 112.2892 -9.1451 -126.0006 -51.4694 -172.9037 70.2408 10.4212 -171.8319 176.2377 -6.0153 -8.5701 171.9742 -174.0965 6.4478 44.8135 164.0771 -72.7718 -73.5286 45.735 168.8861 161.176 -79.5604 43.5908 77.1278 -165.5031 -41.8175 -168.6846 -51.3155 72.3701 -42.3644 75.0047 -161.3097 75.3706 -39.6455 -164.1032 -46.0951 -161.1111 74.4312 -168.7649 76.2191 -48.2386 171.4688 -76.3154 46.7148 57.5409 169.7568 -67.2131 -66.948 45.2679 168.298 79.6032 -43.4762 -165.5722 -159.7865 77.134 -44.9619 -35.6779 -158.7573 79.1468 -75.0832 45.3359 163.7419 170.9728 -68.6082 49.7979 46.4618 166.8809 -74.713 -179.2952 0.8249 3.1338 -176.746 176.1547 -3.8589 -4.4175 175.5688 0.7724 -179.2123 -179.3635 0.6519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11721 LenP2D= 37911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.70D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00320 0.00369 0.00405 0.00538 0.00652 0.00831 0.00954 0.01065 0.01105 0.01235 0.01255 0.01296 0.01511 0.01645 0.02089 0.02492 0.02889 0.03281 0.03574 0.04331 0.04363 0.04542 0.04699 0.04743 0.04793 0.04981 0.05174 0.05411 0.05552 0.05892 0.05903 0.06105 0.06372 0.06792 0.06905 0.07057 0.07305 0.07805 0.08057 0.09425 0.09493 0.10969 0.11287 0.11522 0.11705 0.13390 0.13650 0.13995 0.14833 0.15851 0.15972 0.16001 0.16173 0.16196 0.16783 0.17625 0.18061 0.19606 0.20133 0.21404 0.22702 0.23433 0.23492 0.24614 0.24941 0.25070 0.25993 0.26412 0.27594 0.27812 0.28174 0.28673 0.29069 0.29487 0.30272 0.31594 0.31791 0.31956 0.32072 0.32127 0.32217 0.32644 0.32881 0.32979 0.33036 0.33140 0.33305 0.34965 0.35571 0.35958 0.36064 0.37107 0.37463 0.38722 0.39519 0.40513 0.40689 0.41477 0.42039 0.43743 0.48632 0.49647 0.49998 0.50275 0.55431 0.86188 0.95163 1.03929 RFO step: Lambda=-1.66091357D-07. 1 2 0.00092831 0.00000033 0.00000021 0.00000002 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 R39 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 A64 A65 A66 A67 A68 A69 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.80725 2.77550 2.71073 2.79753 2.77299 1.87456 2.76366 1.88114 2.77173 1.87197 2.75262 1.88769 2.36848 2.38439 2.77112 2.69886 2.66160 2.92052 2.90186 2.10000 2.91551 2.10179 2.89896 2.09563 2.90112 2.10418 2.11280 2.09399 2.08521 2.90647 2.09093 2.08532 2.08682 2.09063 2.84647 2.84744 2.57004 2.05909 2.05996 1.95101 1.99589 1.87788 1.84503 1.88838 1.92311 2.15634 2.20016 1.91973 1.85497 1.92954 1.92517 1.95089 1.91721 1.88642 1.91868 1.91072 1.92045 1.93376 1.88810 1.89186 1.84392 1.97044 1.94452 1.90625 1.92571 1.87327 1.93901 1.85225 1.89482 1.98569 1.89411 1.89570 1.89359 1.89252 1.90481 1.87730 1.94517 1.94892 1.95906 1.96963 1.84548 1.89429 1.90416 1.88880 1.89758 1.89284 1.92114 1.90471 1.92635 1.92067 1.96863 1.85254 1.92095 1.92485 1.89857 1.89700 2.18538 2.24591 1.85184 2.19134 2.23162 1.86021 1.89547 2.12875 2.25894 1.89712 2.12780 2.25826 1.03880 -3.07763 -1.04271 3.12389 -1.12526 1.00128 -1.09311 -3.13693 1.00457 2.26053 -1.95360 0.14850 -2.93811 -0.81776 1.26767 -0.73338 -2.86141 1.34433 -3.13564 1.06531 -1.04413 -1.23947 0.90779 2.96933 1.96579 -0.14385 -2.19360 -1.03644 3.13710 1.08735 0.10282 -3.04882 3.12463 -0.02701 -0.10394 3.04343 -3.12203 0.02534 0.86669 2.98095 -1.23074 -1.23995 0.87431 2.94580 2.94931 -1.21961 0.85188 1.13018 -3.02881 -0.97366 -3.09037 -0.96618 1.08898 -0.97847 1.14572 -3.08231 1.23003 -0.85888 -2.97121 -0.88892 -2.97782 1.19302 -2.95813 1.23615 -0.87619 3.11793 -1.12074 1.01863 1.07212 3.11663 -1.02718 -1.01573 1.02878 -3.11503 1.21015 -0.97895 -3.03349 -2.93562 1.15846 -0.89608 -0.82417 -3.01328 1.21537 -1.02864 1.03923 3.11814 -3.09021 -1.02234 1.05658 1.08018 -3.13514 -1.05622 -3.13395 0.00051 0.01816 -3.13057 3.13402 -0.01059 -0.01353 3.12504 -0.00297 -3.14124 -3.13673 0.00819 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00006 -0.00006 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00006 0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00010 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 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0.00061 0.00057 -0.00013 -0.00021 0.00003 -0.00033 -0.00042 -0.00017 -0.00024 -0.00032 -0.00007 0.00011 -0.00001 0.00008 -0.00004 0.00043 0.00041 0.00029 0.00026 -0.00022 -0.00020 -0.00009 -0.00006 0.00005 -0.00013 0.00003 0.00004 -0.00001 -0.00003 0.00013 -0.00004 0.00005 0.00000 -0.00007 -0.00005 0.00010 0.00009 -0.00011 -0.00010 -0.00016 -0.00014 0.00011 -0.00004 0.00005 -0.00002 -0.00001 -0.00005 -0.00010 0.00005 0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00005 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00004 -0.00016 -0.00015 -0.00019 0.00012 -0.00005 -0.00024 0.00013 -0.00010 0.00006 -0.00011 0.00005 0.00021 -0.00004 0.00001 -0.00010 -0.00004 0.00010 0.00015 -0.00011 -0.00012 0.00002 0.00007 0.00019 0.00010 -0.00008 -0.00009 -0.00020 -0.00014 0.00003 0.00011 0.00020 -0.00018 0.00000 -0.00003 -0.00014 0.00015 0.00002 0.00008 -0.00009 -0.00013 0.00015 -0.00005 0.00004 -0.00002 0.00001 -0.00013 0.00019 0.00008 0.00020 -0.00031 -0.00002 -0.00051 0.00005 0.00010 0.00024 0.00008 0.00007 -0.00002 0.00005 -0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00006 -0.00005 -0.00004 0.00009 -0.00005 0.00048 0.00066 0.00072 -0.00034 -0.00041 -0.00051 -0.00073 -0.00056 -0.00052 -0.00028 0.00000 0.00014 0.00017 0.00007 0.00011 -0.00060 -0.00050 -0.00068 -0.00010 -0.00015 -0.00011 -0.00100 -0.00093 -0.00087 0.00035 0.00033 0.00017 -0.00059 -0.00061 -0.00077 -0.00056 -0.00081 0.00024 -0.00001 0.00029 0.00069 -0.00055 -0.00015 0.00011 0.00014 0.00003 0.00015 0.00018 0.00007 0.00031 0.00034 0.00023 -0.00022 0.00001 -0.00034 -0.00036 -0.00013 -0.00047 -0.00044 -0.00022 -0.00056 -0.00040 -0.00047 -0.00047 -0.00035 -0.00042 -0.00042 -0.00015 -0.00022 -0.00022 0.00037 0.00027 0.00033 0.00021 0.00012 0.00018 0.00048 0.00039 0.00044 0.00142 0.00128 0.00126 0.00138 0.00125 0.00122 0.00128 0.00115 0.00112 -0.00013 -0.00025 0.00003 -0.00041 -0.00052 -0.00024 -0.00031 -0.00042 -0.00015 -0.00007 -0.00022 0.00019 0.00004 0.00069 0.00066 0.00028 0.00025 -0.00028 -0.00025 -0.00012 -0.00009 2.80730 2.77537 2.71076 2.79757 2.77298 1.87453 2.76379 1.88111 2.77178 1.87197 2.75255 1.88764 2.36858 2.38448 2.77101 2.69877 2.66144 2.92038 2.90197 2.09997 2.91556 2.10177 2.89895 2.09559 2.90102 2.10423 2.11281 2.09403 2.08518 2.90647 2.09090 2.08535 2.08677 2.09061 2.84648 2.84745 2.57007 2.05912 2.06000 1.95085 1.99574 1.87769 1.84515 1.88833 1.92287 2.15647 2.20006 1.91979 1.85486 1.92958 1.92539 1.95085 1.91722 1.88631 1.91864 1.91082 1.92059 1.93365 1.88798 1.89189 1.84399 1.97063 1.94462 1.90617 1.92562 1.87307 1.93886 1.85228 1.89493 1.98589 1.89393 1.89570 1.89356 1.89238 1.90496 1.87731 1.94525 1.94883 1.95893 1.96978 1.84542 1.89433 1.90414 1.88882 1.89745 1.89303 1.92122 1.90491 1.92604 1.92065 1.96812 1.85258 1.92105 1.92509 1.89864 1.89707 2.18536 2.24596 1.85182 2.19129 2.23165 1.86023 1.89546 2.12881 2.25889 1.89709 2.12788 2.25821 1.03928 -3.07698 -1.04199 3.12355 -1.12567 1.00077 -1.09384 -3.13749 1.00405 2.26025 -1.95360 0.14863 -2.93794 -0.81769 1.26778 -0.73398 -2.86192 1.34365 -3.13574 1.06516 -1.04424 -1.24047 0.90686 2.96846 1.96615 -0.14352 -2.19344 -1.03703 3.13649 1.08658 0.10226 -3.04963 3.12487 -0.02702 -0.10365 3.04412 -3.12258 0.02519 0.86680 2.98109 -1.23071 -1.23980 0.87449 2.94587 2.94962 -1.21928 0.85210 1.12996 -3.02881 -0.97399 -3.09073 -0.96631 1.08851 -0.97892 1.14550 -3.08287 1.22963 -0.85935 -2.97168 -0.88926 -2.97824 1.19261 -2.95828 1.23593 -0.87641 3.11830 -1.12047 1.01896 1.07233 3.11675 -1.02700 -1.01525 1.02917 -3.11458 1.21157 -0.97767 -3.03223 -2.93424 1.15971 -0.89485 -0.82289 -3.01213 1.21649 -1.02878 1.03898 3.11817 -3.09062 -1.02286 1.05633 1.07987 -3.13556 -1.05637 -3.13402 0.00029 0.01835 -3.13053 3.13471 -0.00994 -0.01325 3.12529 -0.00325 -3.14149 -3.13685 0.00810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000018 0.003658 0.000928 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.815885e-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 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 19 20 20 21 13 14 14 16 10 29 11 30 12 33 15 36 18 19 17 18 19 11 12 22 13 23 14 24 15 25 26 27 28 17 31 32 34 35 20 21 21 37 38 1.4855 1.4687 1.4345 1.4804 1.4674 0.992 1.4625 0.9955 1.4667 0.9906 1.4566 0.9989 1.2533 1.2618 1.4664 1.4282 1.4085 1.5455 1.5356 1.1113 1.5428 1.1122 1.5341 1.109 1.5352 1.1135 1.118 1.1081 1.1034 1.538 1.1065 1.1035 1.1043 1.1063 1.5063 1.5068 1.36 1.0896 1.0901 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 A64 A65 A66 A67 A68 A69 13 14 10 11 12 15 17 17 18 3 3 3 11 11 12 4 4 4 10 10 13 5 5 5 10 10 14 1 1 1 11 11 15 1 1 1 2 2 12 6 6 6 13 13 27 2 2 2 17 17 31 9 9 9 16 16 34 7 7 9 8 8 9 18 18 21 19 19 20 1 2 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 16 29 30 33 36 18 19 19 11 12 22 12 22 22 10 13 23 13 23 23 10 14 24 14 24 24 11 15 25 15 25 25 2 12 26 12 26 26 13 27 28 27 28 28 17 31 32 31 32 32 16 34 35 34 35 35 9 20 20 9 21 21 21 37 37 20 38 38 111.7847 114.3559 107.5944 105.7123 108.1963 110.1862 123.5492 126.0598 109.9922 106.282 110.5544 110.3044 111.7778 109.8481 108.0838 109.932 109.4761 110.0335 110.7965 108.1802 108.3958 105.6488 112.8978 111.4127 109.2201 110.3353 107.3306 111.0969 106.1261 108.5651 113.7719 108.5245 108.6154 108.4946 108.4336 109.1376 107.5612 111.4498 111.665 112.246 112.8513 105.7381 108.5346 109.1005 108.2205 108.7235 108.4515 110.0732 109.132 110.372 110.0465 112.7942 106.1424 110.0623 110.286 108.7798 108.69 125.2133 128.6813 106.1025 125.5546 127.8622 106.5822 108.6027 121.9682 129.4276 108.6973 121.9137 129.3887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 14 14 14 13 13 13 16 16 16 14 14 14 29 29 29 30 30 30 33 33 33 36 36 36 18 18 18 19 19 19 17 17 19 19 17 17 18 18 3 3 3 12 12 12 22 22 22 3 3 3 11 11 11 22 22 22 4 4 4 10 10 10 23 23 23 5 5 5 10 10 10 24 24 24 1 1 1 11 11 11 25 25 25 2 2 2 31 31 31 32 32 32 7 7 9 9 8 8 9 9 18 18 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 13 13 13 14 14 14 14 14 14 16 16 16 10 10 10 11 11 11 12 12 12 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 11 15 25 2 12 26 1 12 26 17 31 32 11 12 22 10 13 23 10 14 24 13 27 28 16 34 35 16 34 35 7 20 7 20 8 21 8 21 4 13 23 4 13 23 4 13 23 5 14 24 5 14 24 5 14 24 1 15 25 1 15 25 1 15 25 1 2 26 1 2 26 1 2 26 6 27 28 6 27 28 6 27 28 9 34 35 9 34 35 9 34 35 21 37 21 37 20 38 20 38 19 38 19 59.519 -176.3353 -59.7431 178.9858 -64.4724 57.3692 -62.6305 -179.7329 57.5574 129.5186 -111.933 8.5082 -168.3414 -46.8542 72.632 -42.0199 -163.9469 77.0246 -179.6589 61.038 -59.8242 -71.0163 52.0126 170.1298 112.6317 -8.242 -125.6842 -59.3836 179.7427 62.3005 5.8911 -174.6845 179.0282 -1.5475 -5.9553 174.3758 -178.879 1.4521 49.6579 170.7959 -70.5164 -71.0438 50.0941 168.7819 168.9833 -69.8788 48.809 64.7546 -173.5383 -55.7864 -177.0652 -55.358 62.3939 -56.0624 65.6447 -176.6034 70.4757 -49.21 -170.238 -50.9311 -170.6168 68.3552 -169.4883 70.826 -50.2019 178.644 -64.2139 58.3632 61.4278 178.5699 -58.8531 -58.1972 58.9449 -178.478 69.3367 -56.0897 -173.806 -168.1987 66.3749 -51.3414 -47.2216 -172.648 69.6358 -58.937 59.5434 178.6565 -177.0561 -58.5757 60.5374 61.8896 -179.6301 -60.5169 -179.5621 0.029 1.0403 -179.3685 179.5662 -0.607 -0.775 179.0517 -0.1702 -179.9799 -179.7211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 286.1302999999998 AuxInfo=1/0/N:20,21,17,16,15,13,18,19,11,10,12,14,9,6,7,8,4,3,5,2,1/E:(1,2)(7,8)(15,16)/CRV:1.3,2.3,7.3,8.3,15.1,16.1/rA:38OOOOOOO1O1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s9s16;s7s9;s8s9;s18;s19s20;s10;s11;s12;s13;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269293 0.000000 4.101826 4.749725 0.000000 3.005707 4.568535 2.595714 0.000000 3.687629 2.918087 2.929901 4.403015 0.000000 2.942654 5.039406 6.068398 4.108787 6.461844 0.000000 4.487905 3.784878 6.302170 5.274622 5.652726 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6.286985 7.414507 5.567191 6.598030 5.842520 6.726740 4.847918 5.401572 5.429274 0.000000 3.992413 5.360129 7.136684 4.723168 7.274310 3.702817 4.588214 2.858387 3.369202 6.308167 5.305009 5.907473 4.484125 5.273655 3.634491 5.300962 4.752007 3.400816 2.279336 2.217984 1.090085 7.054630 6.042088 5.393872 5.351489 6.044607 2.776000 4.419500 7.760512 5.555208 6.382036 4.995284 7.326887 5.422635 5.126134 3.206017 2.743781 0.000000 0.4120098 0.2554669 0.2120026 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 66195 LenC2= 11659 LenP2D= 37590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.84D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 238 238 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1122.22668491011 -1122.11914545222 0.107539457889 -1122.53238675210 -0.413241299871 -1122.56366173205 -0.031274979955 -1122.61167958843 -0.048017856382 -1122.61524679282 -0.003567204389 -1122.61537579598 -0.000129003158 -1122.61544716222 -0.000071366236 -1122.61545301951 -0.000005857296 -1122.61529318358 0.000159835930 -1122.61529397563 -0.000000792046 -1122.61529370586 0.000000269772 -1122.61529415024 -0.000000444380 -1122.61529416597 -0.000000015738 -1122.61529416736 -0.000000001387 -1122.61529416754 -0.000000000181 -1122.61529416763 -0.000000000087 -1122.61529416759 0.000000000036 -1122.61529417 18 1.118516781797e+03 -6.502774344519e+03 2.326668127213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91806712e-03 -8.62513313e-01 6.54308488e-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 37 38 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012119179 0.000748590 -0.002149236 0.002027659 -0.015568869 0.001288491 0.009636264 -0.020701729 -0.014167481 -0.015469938 -0.009943962 -0.018103224 0.009368439 -0.020273693 0.014169033 -0.011934116 0.023954532 0.012640450 -0.010693183 -0.078792384 -0.001290086 0.014958042 0.063039702 0.045912814 0.008393652 -0.001749124 -0.001111614 -0.004587218 0.008886750 -0.001020470 0.008913394 0.008799806 0.008377028 0.007446277 0.016530447 0.004514650 0.010477650 0.002728877 -0.012166133 -0.008107164 -0.008700340 -0.016176312 0.014757343 0.001082994 -0.006230549 -0.002597841 -0.000942250 0.007423894 -0.012238871 0.004356291 0.003070358 0.008215331 0.086716933 0.007413059 -0.020433564 -0.074481454 -0.045107518 -0.003659561 -0.022163798 -0.001267011 0.003357157 0.016797140 0.011800791 -0.008383213 0.004857233 0.002317110 -0.001141207 0.000849504 0.009163725 0.000200430 0.010713809 0.000288440 0.002647280 0.002398714 -0.005919047 0.008882192 -0.000931604 0.003021849 0.005389616 -0.005827791 -0.000664661 -0.000913351 -0.006330886 0.000983311 0.001046325 -0.001308925 0.000897057 0.002592473 0.001960284 0.004014684 -0.007176668 0.004066422 0.002643149 -0.003183736 -0.003029381 0.000890987 -0.001881472 -0.001029833 0.001300043 0.002046051 0.009921280 -0.001821981 0.003911077 -0.002239258 -0.001715574 -0.001224029 0.001035939 0.000137346 0.000199314 -0.000995692 -0.007979763 0.001278345 0.005565725 -0.005377609 0.086716933 0.017628136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.64313385066 -1122.64315369281 -0.000019842154 -1122.64315188621 0.000001806605 -1122.64315413502 -0.000002248815 -1122.64315418425 -0.000000049228 -1122.64315419782 -0.000000013568 -1122.64315419975 -0.000000001927 -1122.64315420008 -0.000000000328 -1122.64315420012 -0.000000000047 -1122.64315420018 -0.000000000054 -1122.64315420 10 1.117697251699e+03 -6.458673096530e+03 2.304985438183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795602 -18.786616 -18.785455 -18.783606 -18.782330 -18.780000 -18.760433 -18.736552 -14.066166 -10.041353 -10.038867 -10.015568 -9.972054 -9.968511 -9.967591 -9.966492 -9.963229 -9.961242 -9.953360 -9.952733 -9.938574 -1.001712 -0.993324 -0.983210 -0.962111 -0.947199 -0.935329 -0.922901 -0.904498 -0.900192 -0.780414 -0.730158 -0.721530 -0.693794 -0.636257 -0.634691 -0.611979 -0.580849 -0.566652 -0.561902 -0.532847 -0.519583 -0.497214 -0.486276 -0.478820 -0.461294 -0.459234 -0.454830 -0.452779 -0.436697 -0.431556 -0.421972 -0.419387 -0.407036 -0.398576 -0.394989 -0.383909 -0.381433 -0.377820 -0.368724 -0.365843 -0.365065 -0.356899 -0.348493 -0.325932 -0.311948 -0.301341 -0.299409 -0.285123 -0.284605 -0.264544 -0.257840 -0.254198 -0.251751 -0.243962 -0.243329 -0.237531 -0.225118 -0.222804 -0.203980 -0.145909 -0.014362 0.000198 0.004352 0.037165 0.038641 0.056818 0.066692 0.073432 0.083251 0.086188 0.091786 0.097377 0.100356 0.108866 0.114723 0.118379 0.124627 0.126213 0.129148 0.133271 0.137341 0.145932 0.152816 0.157995 0.160745 0.164013 0.166136 0.171087 0.181270 0.190483 0.196291 0.204440 0.211169 0.217381 0.232316 0.236640 0.242219 0.244307 0.259083 0.265045 0.276606 0.292205 0.295989 0.300554 0.306512 0.314426 0.321223 0.325606 0.329212 0.343680 0.345103 0.350626 0.351870 0.367948 0.373702 0.384756 0.386705 0.399913 0.406066 0.408963 0.416546 0.424211 0.436441 0.445158 0.452123 0.453844 0.468599 0.475580 0.489058 0.492193 0.504730 0.514093 0.525757 0.544901 0.565751 0.578792 0.596695 0.627131 0.634747 0.639452 0.659588 0.673438 0.696145 0.706133 0.712226 0.721242 0.739303 0.748947 0.759099 0.777053 0.784837 0.795944 0.807580 0.823792 0.827850 0.838097 0.859164 0.877635 0.886153 0.898233 0.901157 0.914460 0.930436 0.937980 0.939584 0.951319 0.968057 0.974429 0.995419 1.013622 1.023984 1.038321 1.042695 1.054850 1.067588 1.079876 1.105282 1.107025 1.129972 1.135546 1.144663 1.159156 1.167821 1.175568 1.200988 1.214563 1.237560 1.285101 1.325307 1.345252 1.363008 1.380857 1.471800 1.487980 1.644172 1.689257 1.697021 1.729608 1.739826 1.762349 1.776535 1.890479 22.275850 22.392524 22.425336 22.478704 22.489913 22.519982 22.551608 22.589999 22.608927 22.624369 22.652604 22.661900 31.491882 41.473497 41.509569 41.522127 41.524685 41.535992 41.540417 41.559554 41.591917 29.116931 29.116726 29.117032 29.118156 29.116562 29.118279 29.118044 29.118474 22.043989 15.957244 15.957373 15.959438 15.957996 15.956930 15.958570 15.958490 15.957954 15.957597 15.953604 15.955132 15.958492 2.366340 2.351414 2.666180 2.421363 2.509301 2.610049 2.662394 2.563239 2.223506 1.589813 1.821721 1.721447 1.717479 1.815618 1.908785 1.700159 1.703089 1.601894 1.679602 1.370309 1.487788 1.514529 1.610608 1.353817 1.505140 1.645951 1.402316 1.433856 1.593808 1.622006 1.604963 1.554638 1.617785 1.791699 1.756136 1.917200 1.625112 1.546330 1.658183 1.669827 1.555679 1.655688 1.430121 2.101261 2.273854 2.083645 2.141491 2.090967 1.715888 2.053243 2.257462 2.169583 2.287409 2.231019 2.179257 2.418949 2.212159 2.323802 2.278744 1.935237 2.170276 1.828035 1.983510 2.092790 1.855945 1.856969 1.713543 1.606518 1.354020 1.619125 1.784094 1.910696 1.946915 1.645081 1.635035 1.699638 1.677191 1.556616 1.512051 1.492400 1.559783 1.576738 1.565232 2.051885 1.476589 1.746724 1.752109 1.676773 1.746305 1.872950 1.895208 1.885006 2.015987 1.963962 1.609448 2.019035 1.930100 1.914439 2.103364 2.353770 1.711258 1.975703 1.729127 1.871850 1.840419 1.879690 1.509717 2.149729 1.901120 1.991535 2.218258 1.775075 1.772112 1.799477 1.974714 2.209767 2.172084 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1.117697251699D+03 PT6632.400S Wed Nov 1 03:04:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.287476 -0.282019 -0.465708 -0.459640 -0.451817 -0.443911 -0.153033 -0.201598 -0.246462 -0.197028 -0.102644 -0.160588 -0.030387 -0.012358 -0.410821 -0.279123 -0.369112 0.183650 0.229909 -0.259590 -0.265882 0.241937 0.220062 0.269767 0.231705 0.229968 0.233676 0.237290 0.374006 0.373054 0.213748 0.262874 0.364163 0.251845 0.225724 0.368503 0.274940 0.292376 0.00000 -18.78000 -18.76043 -18.73655 -14.06617 -10.04135 -10.03887 -10.01557 -9.97205 -9.96851 -9.96759 -9.96649 -9.96323 -9.96124 -9.95336 -9.95273 -9.93857 -1.00171 -0.99332 -0.98321 -0.96211 -0.94720 -0.93533 -0.92290 -0.90450 -0.90019 -0.78041 -0.73016 -0.72153 -0.69379 -0.63626 -0.63469 -0.61198 -0.58085 -0.56665 -0.56190 -0.53285 -0.51958 -0.49721 -0.48628 -0.47882 -0.46129 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-2.5136 -37.3207 -107.8471 -3.3197 3.8510 28.7462 5.1066 -51.2286 -5.8769 -8.8890 12.3900 -3963.7860 -2174.4559 -1224.4284 178.1565 90.0424 45.5477 147.8233 94.7121 182.9055 -1026.8659 -817.9362 -516.2942 45.9484 12.0943 74.9812 0 -1122.6431542 2.62E-9 2.764E-5 2.3431741,-12.6587147,10.3155406,-4.6884633,1.6914454,-1.8687923 C01 [X(C12H17N1O8)] -0.180172 -0.7214281 0.6017308 @ -0.000015847 -0.000078385 -0.000016257 -0.000028839 -0.000028744 -0.000049569 0.000001215 0.000003722 -0.000024071 -0.000014298 -0.000071762 -0.000025726 0.000006322 -0.000029183 -0.000013818 0.000050861 -0.000008441 0.000023535 -0.000033991 -0.000025484 0.000015607 -0.000015668 0.000025641 0.000026647 0.000063841 -0.000000225 -0.000027332 0.000051097 0.000016021 -0.000019168 0.000026891 -0.000010861 0.000016689 -0.000028305 -0.000030085 0.000061013 -0.000016221 0.000057394 0.000000807 -0.000012719 0.000080260 -0.000025864 -0.000036050 0.000014094 0.000031333 0.000051147 -0.000022366 0.000025873 -0.000067597 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AuxInfo=1/0/N:20,21,17,16,15,13,18,19,11,10,12,14,9,6,7,8,4,3,5,2,1/E:(1,2)(7,8)(15,16)/CRV:1.3,2.3,7.3,8.3,15.1,16.1/rA:38OOOOOOO1O1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s9s16;s7s9;s8s9;s18;s19s20;s10;s11;s12;s13;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000196017 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H17NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1302999999998 0 1 AuxInfo=1/0/N:20,21,17,16,15,13,18,19,11,10,12,14,9,6,7,8,4,3,5,2,1/E:(1,2)(7,8)(15,16)/CRV:1.3,2.3,7.3,8.3,15.1,16.1/rA:38OOOOOOO1O1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s9s16;s7s9;s8s9;s18;s19s20;s10;s11;s12;s13;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7739.inp" -scrdir="/scratch/" chk=000196017-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 000196017 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 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000243 0.000085 0.047251 0.013588 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.415692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.3471712989 244 572 244 80 80 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 38 38 38 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 0 0 286.1302999999998 AuxInfo=1/0/N:20,21,17,16,15,13,18,19,11,10,12,14,9,6,7,8,4,3,5,2,1/E:(1,2)(7,8)(15,16)/CRV:1.3,2.3,7.3,8.3,15.1,16.1/rA:38OOOOOOO1O1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s9s16;s7s9;s8s9;s18;s19s20;s10;s11;s12;s13;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356157 0.000000 4.185665 4.859533 0.000000 3.020693 4.695613 2.719591 0.000000 3.759259 2.920190 2.865723 4.373807 0.000000 2.956807 5.083710 6.228014 4.313873 6.545932 0.000000 4.737912 3.796207 7.033578 6.023719 5.745362 6.774398 0.000000 3.054982 3.973322 7.194948 5.452486 6.494357 2.912593 4.692530 0.000000 3.265507 2.915615 6.800631 5.452884 5.590589 4.778043 2.382200 2.375401 0.000000 2.895072 3.748386 1.467400 2.463395 2.392584 5.026110 6.412327 5.946209 5.768724 0.000000 2.497407 4.248084 2.411094 1.462466 3.791604 3.856707 6.486573 5.278072 5.551888 1.545470 0.000000 2.436272 2.395605 2.468524 3.079234 1.466734 5.215571 5.113945 5.326723 4.658334 1.535600 2.550983 0.000000 1.485532 3.692152 3.787922 2.454322 4.261375 2.484313 6.080075 3.919711 4.638778 2.542034 1.542824 2.926813 0.000000 1.468731 1.434457 3.804418 3.665172 2.501121 4.271921 4.791656 4.066676 3.699089 2.502478 2.937254 1.534062 2.446106 0.000000 2.414653 4.765463 4.968221 2.891808 5.716375 1.456624 6.435047 3.584961 4.824751 3.925918 2.578116 4.311019 1.535208 3.753211 0.000000 2.887257 1.480389 6.193552 5.710905 4.297425 4.937549 4.023111 3.254762 2.502703 4.949452 5.200124 3.767236 4.250072 2.449641 5.048080 0.000000 3.644236 2.453343 7.092131 6.232137 5.335292 5.408996 2.970150 3.011700 1.466414 5.968590 6.046688 4.709398 5.095311 3.582563 5.576972 1.538040 0.000000 3.907823 3.514525 6.747910 5.363464 5.731036 5.620207 1.253347 3.539642 1.428178 5.976385 5.797187 4.831000 5.205235 4.293199 5.371863 3.585743 2.550471 0.000000 2.958329 3.602718 6.831538 5.053461 6.110722 3.613026 3.527097 1.261762 1.408457 5.731491 5.154398 4.940601 4.047915 3.900072 3.836504 3.165809 2.562343 2.323552 0.000000 4.049869 4.465557 6.781540 4.883292 6.396458 5.176973 2.489899 3.549860 2.345615 6.103512 5.580120 5.262345 5.041712 4.844023 4.834556 4.624430 3.763822 1.506284 2.331078 0.000000 3.545071 4.504641 6.827704 4.683005 6.596643 3.992477 3.543735 2.489238 2.337852 5.961783 5.195095 5.319058 4.373584 4.643032 3.883226 4.440104 3.767919 2.329271 1.506802 1.360007 0.000000 3.348949 4.064692 2.126008 3.415687 2.574065 5.240856 7.184655 6.322000 6.344851 1.111275 2.188526 2.156944 2.870406 2.764603 4.326814 5.126160 6.346957 6.738046 6.293381 6.965831 6.715399 0.000000 3.436396 5.251033 2.723174 2.119026 4.549226 4.138570 7.588120 6.043627 6.572788 2.167515 1.112218 3.488365 2.168035 3.873430 2.902960 6.134566 7.054143 6.865104 6.059073 6.560118 6.075002 2.430297 0.000000 2.632658 2.602789 2.701367 2.788295 2.137466 5.409888 4.375382 5.273839 4.296452 2.184363 2.824843 1.108962 3.278838 2.143986 4.410182 3.999518 4.595782 4.162316 4.647405 4.502846 4.769995 3.086218 3.862761 0.000000 2.121305 3.989945 4.182452 3.401382 4.448846 2.638670 6.858585 4.295826 5.247477 2.838369 2.170656 3.343325 1.113484 2.685569 2.165193 4.384327 5.456765 6.004217 4.676935 5.980712 5.238922 2.718474 2.419445 3.976916 0.000000 2.117518 2.116755 4.157905 4.332507 2.787528 4.369655 5.773682 4.462983 4.473752 2.763611 3.279005 2.206754 2.672631 1.118044 4.045671 2.723459 4.123890 5.260431 4.580120 5.834853 5.486641 2.560556 3.983250 3.095958 2.425756 0.000000 2.599553 4.823116 5.068008 2.605329 5.873682 2.145515 5.821467 3.517242 4.446585 4.201633 2.864478 4.410638 2.160147 4.002851 1.108090 5.179984 5.439490 4.747056 3.448307 3.986398 3.105773 4.837138 3.375324 4.227172 3.073578 4.557812 0.000000 3.378374 5.727207 5.104700 3.080724 6.304922 2.052140 7.449550 4.610594 5.919147 4.234218 2.753675 4.946301 2.164049 4.587424 1.103445 6.080024 6.672967 6.403636 4.905852 5.762017 4.823346 4.552124 2.648123 5.093772 2.550534 4.767598 1.791669 0.000000 4.670079 4.866734 0.991976 3.575918 2.402078 6.978420 7.073848 7.681253 7.047686 2.004316 3.268769 2.534055 4.503099 3.997867 5.785592 6.272429 7.193714 6.951663 7.263122 7.162082 7.338175 2.454960 3.650106 2.798637 4.830623 4.325681 5.874369 6.009910 0.000000 3.773808 5.112135 2.152652 0.995458 4.244386 5.290800 6.372625 6.349399 6.111007 2.462348 1.979454 3.176354 3.280157 4.124649 3.865864 6.285459 6.830787 5.878428 5.867776 5.467203 5.457806 3.462349 2.454685 2.821904 4.119202 4.789985 3.588746 3.963019 2.978238 0.000000 3.835476 2.110140 6.770907 6.625677 4.536827 5.828640 4.705274 4.183775 3.440645 5.546105 5.996166 4.339362 5.102139 3.114620 6.004408 1.106470 2.169183 4.471122 4.196692 5.635383 5.509383 5.561639 6.880348 4.704438 5.067393 3.105116 6.224588 6.995866 6.727025 7.134456 0.000000 2.521332 2.128532 6.244854 5.530444 4.710857 4.037262 4.741583 2.626129 2.789535 4.878472 4.885799 3.977945 3.696534 2.471611 4.356852 1.103503 2.182875 4.050109 2.936684 4.805016 4.303875 4.962171 5.713172 4.328298 3.690271 2.510299 4.648382 5.362159 6.467406 6.224004 1.810818 0.000000 4.020714 2.580796 3.754270 4.991223 0.990604 6.922556 5.196919 6.442915 5.245559 3.263813 4.534995 2.009986 4.809747 2.688061 6.202502 3.923154 4.842129 5.345960 5.975618 6.209049 6.534315 3.492054 5.388980 2.394001 5.039272 3.073452 6.280183 6.908283 3.253657 4.911737 4.049783 4.546427 0.000000 4.348406 2.703282 7.303120 6.675011 5.327413 6.402657 2.484507 4.050370 2.066467 6.323215 6.588233 4.919033 5.832684 4.045270 6.424413 2.182376 1.104296 2.571072 3.407365 4.016567 4.365173 6.752013 7.644009 4.695016 6.247360 4.663668 6.204127 7.511392 7.275626 7.149940 2.500236 3.098270 4.669092 0.000000 4.408278 3.407805 8.085224 7.132598 6.311260 5.688654 3.754320 3.047674 2.118335 6.891000 6.885366 5.700475 5.779342 4.448492 6.112710 2.164501 1.106314 3.299087 2.903766 4.394904 4.228395 7.184850 7.838302 5.658293 6.030659 4.817334 6.036981 7.202413 8.213297 7.795941 2.491201 2.508290 5.819956 1.796212 0.000000 2.710752 4.566690 6.492378 4.606078 6.431289 0.998921 6.040097 1.919377 3.917278 5.234884 4.234907 5.127199 2.776291 4.013646 2.030712 4.230168 4.542531 4.867768 2.726943 4.541253 3.331109 5.505400 4.727961 5.251924 3.023441 4.204940 2.392369 2.895118 7.155905 5.581926 5.147295 3.345515 6.668704 5.566520 4.752612 0.000000 4.861095 5.289798 7.040615 5.109769 6.898408 5.965899 2.867020 4.592262 3.379462 6.569685 6.036659 5.798189 5.722103 5.621743 5.467920 5.607505 4.744603 2.279061 3.402142 1.089622 2.217928 7.522622 6.985052 4.902592 6.735477 6.665542 4.502314 6.286985 7.414507 5.567190 6.598030 5.842520 6.726740 4.847919 5.401573 5.429273 0.000000 3.992413 5.360129 7.136684 4.723168 7.274310 3.702817 4.588214 2.858387 3.369202 6.308167 5.305010 5.907473 4.484126 5.273655 3.634491 5.300962 4.752007 3.400816 2.279335 2.217984 1.090085 7.054630 6.042089 5.393871 5.351488 6.044607 2.776000 4.419500 7.760513 5.555208 6.382036 4.995283 7.326886 5.422635 5.126133 3.206016 2.743781 0.000000 C12H17NO8 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 0 0 286.1302999999998 AuxInfo=1/0/N:20,21,17,16,15,13,18,19,11,10,12,14,9,6,7,8,4,3,5,2,1/E:(1,2)(7,8)(15,16)/CRV:1.3,2.3,7.3,8.3,15.1,16.1/rA:38OOOOOOO1O1NCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3;s4s10;s5s10;s1s11;s1s2s12;s6s13;s2;s9s16;s7s9;s8s9;s18;s19s20;s10;s11;s12;s13;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4120098 0.2554669 0.2120026 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= 12880 NPrTT= 66195 LenC2= 11659 LenP2D= 37590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.84D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1122.26031364028 -1121.73606477871 0.524248861575 -1122.40542734519 -0.669362566484 -1122.62620683129 -0.220779486097 -1122.61704794602 0.009158885273 -1122.63368035167 -0.016632405654 -1122.64285501462 -0.009174662949 -1122.64297479952 -0.000119784902 -1122.64302627479 -0.000051475264 -1122.64303009099 -0.000003816209 -1122.64326367922 -0.000233588229 -1122.64326393981 -0.000000260583 -1122.64326427942 -0.000000339616 -1122.64326433928 -0.000000059862 -1122.64326436968 -0.000000030391 -1122.64326437351 -0.000000003838 -1122.64326437377 -0.000000000260 -1122.64326437385 -0.000000000080 -1122.64326437387 -0.000000000013 -1122.64326437 19 1.117696736625e+03 -6.458672179491e+03 2.304985007193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085189. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 3.58D+02 1.04D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 2.45D+02 2.96D+00. 114 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 9.47D-01 5.90D-02. 114 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 6.38D-04 1.56D-03. 87 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 8.53D-08 2.13D-05. 7 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 6.77D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.93D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.242 -11.633 172.724 -1.156 -8.989 149.221 210.599 -28.982 365.795 6.529 -84.481 302.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3908.300S Wed Nov 1 03:20:34 2017 -18.79562 -18.78662 -18.78545 -18.78362 -18.78237 -18.77999 -18.76045 -18.73655 -14.06617 -10.04135 -10.03887 -10.01557 -9.97205 -9.96851 -9.96760 -9.96650 -9.96324 -9.96125 -9.95336 -9.95273 -9.93858 -1.00171 -0.99333 -0.98321 -0.96211 -0.94721 -0.93534 -0.92291 -0.90450 -0.90019 -0.78041 -0.73016 -0.72153 -0.69380 -0.63626 -0.63469 -0.61198 -0.58085 -0.56665 -0.56190 -0.53285 -0.51958 -0.49722 -0.48628 -0.47883 -0.46130 -0.45923 -0.45483 -0.45278 -0.43670 -0.43156 -0.42197 -0.41939 -0.40704 -0.39858 -0.39499 -0.38391 -0.38143 -0.37782 -0.36873 -0.36584 -0.36507 -0.35690 -0.34850 -0.32594 -0.31195 -0.30135 -0.29942 -0.28513 -0.28460 -0.26454 -0.25784 -0.25419 -0.25176 -0.24396 -0.24334 -0.23753 -0.22514 -0.22282 -0.20398 -0.14590 -0.01436 0.00020 0.00436 0.03712 0.03864 0.05682 0.06668 0.07343 0.08326 0.08618 0.09179 0.09737 0.10035 0.10886 0.11472 0.11838 0.12462 0.12621 0.12914 0.13326 0.13733 0.14593 0.15281 0.15798 0.16071 0.16401 0.16614 0.17108 0.18127 0.19047 0.19627 0.20445 0.21115 0.21735 0.23229 0.23661 0.24210 0.24430 0.25907 0.26500 0.27659 0.29220 0.29601 0.30053 0.30645 0.31434 0.32119 0.32561 0.32919 0.34363 0.34513 0.35056 0.35185 0.36789 0.37367 0.38475 0.38668 0.39986 0.40602 0.40892 0.41641 0.42421 0.43645 0.44518 0.45209 0.45382 0.46856 0.47554 0.48905 0.49218 0.50465 0.51410 0.52572 0.54489 0.56572 0.57875 0.59669 0.62713 0.63474 0.63944 0.65959 0.67345 0.69614 0.70613 0.71223 0.72124 0.73932 0.74894 0.75910 0.77707 0.78477 0.79593 0.80758 0.82378 0.82784 0.83809 0.85919 0.87763 0.88615 0.89823 0.90116 0.91446 0.93044 0.93798 0.93957 0.95130 0.96806 0.97443 0.99543 1.01360 1.02398 1.03832 1.04271 1.05485 1.06759 1.07988 1.10528 1.10700 1.12997 1.13554 1.14466 1.15915 1.16781 1.17556 1.20098 1.21454 1.23755 1.28508 1.32528 1.34526 1.36301 1.38085 1.47180 1.48791 1.64416 1.68925 1.69700 1.72959 1.73983 1.76234 1.77653 1.89038 22.27585 22.39252 22.42533 22.47870 22.48991 22.51998 22.55161 22.58999 22.60892 22.62437 22.65260 22.66190 31.49187 41.47349 41.50957 41.52211 41.52468 41.53599 41.54040 41.55954 41.59189 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 37 38 O O O O O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.282167 -0.287756 -0.471138 -0.457282 -0.467737 -0.457394 -0.190569 -0.259497 -0.213850 -0.170041 -0.096797 -0.128224 -0.014570 -0.009183 -0.402710 -0.271598 -0.366492 0.193196 0.273556 -0.258719 -0.233050 0.223469 0.215979 0.253406 0.222411 0.202683 0.222747 0.218516 0.373939 0.368818 0.219886 0.259319 0.366714 0.254987 0.237679 0.378979 0.274727 0.277761 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 O O O O O O N C C C C C C C C C C C C -0.282167 -0.287756 -0.097199 -0.088464 -0.101023 -0.078415 -0.190569 -0.259497 -0.213850 0.053428 0.119183 0.125182 0.207841 0.193499 0.038553 0.207608 0.126174 0.193196 0.273556 0.016008 0.044711 0.00000 6.24807950e-02 -9.31438252e-01 -2.08984200e-01 1.46241641e+02 -1.16330271e+01 1.72723811e+02 -1.15645202e+00 -8.98894852e+00 1.49220543e+02 -0.0010 -0.0007 -0.0003 5.7902 7.9251 9.5111 25.0919 32.0081 57.7063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0741 31.9567 57.6981 75.5419 89.9070 97.7501 112.6194 136.4143 143.8156 168.8501 189.0510 192.1757 220.1050 244.7362 256.6153 269.0902 291.1638 296.8885 302.3677 337.3011 349.2142 373.6259 393.2749 412.3375 436.7800 458.8590 466.8479 500.8833 511.9631 548.8799 558.9524 564.3740 587.9950 596.4508 630.0307 667.6314 686.8366 705.2980 732.7907 748.6773 812.3699 819.1304 835.7457 862.3035 923.8164 936.0732 938.1189 953.4311 964.1621 975.4416 982.5148 1010.5610 1012.6591 1038.1075 1039.9688 1052.6480 1064.5987 1080.4433 1095.3121 1106.3974 1125.2318 1138.1840 1159.1640 1171.1824 1202.9971 1216.8312 1235.2285 1246.3259 1260.3572 1267.7734 1283.8556 1288.7432 1298.8704 1314.5450 1320.6399 1341.1797 1355.3890 1358.4113 1365.5670 1368.2728 1380.8607 1386.1308 1388.5537 1390.1118 1393.4451 1452.4951 1454.2598 1463.5765 1583.1027 1616.6095 1677.4711 2894.4955 2942.8866 2955.3060 2977.6070 2992.5676 2998.0748 3012.6444 3013.8191 3072.1801 3076.0067 3089.1174 3206.5034 3235.0554 3403.1222 3496.6816 3554.5436 3573.5128 6.8358 7.1326 6.8841 6.8187 6.3166 6.6198 6.8863 6.8524 5.8504 5.6791 3.8109 4.0228 3.4018 4.3900 3.5136 3.6195 4.3947 4.4567 4.3779 5.2978 7.5453 3.6229 5.0641 1.4227 3.0021 3.4651 1.1753 1.2080 3.2597 2.9916 3.9909 3.1576 1.3769 4.2464 2.2766 3.9656 6.7625 4.8062 7.0546 5.5086 2.3052 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