Gaussian 09 GINC-KIMIK2072 CBGUSER 000187099 EM64L-G09RevD.01 12-Oct-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 308.20359999999977 0 1 AuxInfo=1/0/N:12,24,23,22,20,19,10,11,14,15,21,7,8,9,16,13,17,18,6,5,4,3,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:40OOOO1N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s8;s8;s7;s5;s9s10;s9s11;s6s13;s2s5;s3s4s7;s13;s16;s6s17;s19;s20s22;s3;s7;s12;s12;s12;s10;s11;s14;s15;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22705.inp" -scrdir="/scratch/" chk=000187099.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 000187099 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 16 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 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 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 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 R40 R41 R42 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 19 19 20 20 21 22 22 23 24 24 24 7 8 9 17 18 24 18 13 17 16 21 12 18 25 10 11 14 15 14 29 15 30 26 27 28 16 19 31 32 20 21 22 33 23 34 35 23 36 37 38 39 40 1.4495 1.3858 1.4172 1.3658 1.3799 1.4527 1.2012 1.3975 1.33 1.3978 1.3169 1.5165 1.54 1.1146 1.4119 1.3989 1.4044 1.3948 1.3892 1.0892 1.3987 1.091 1.0967 1.1 1.1031 1.4298 1.4267 1.0895 1.0902 1.4276 1.4637 1.3748 1.091 1.3746 1.0918 1.096 1.4247 1.0909 1.0898 1.0955 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 18 13 16 1 1 1 12 12 18 1 1 10 2 2 14 8 8 14 8 8 15 7 7 7 26 26 27 5 5 16 9 9 10 9 9 11 6 6 13 2 2 5 3 3 4 13 13 22 16 16 23 6 6 17 19 19 23 20 20 22 3 3 3 38 38 39 1 2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 8 17 24 17 21 12 18 25 18 25 25 10 11 11 14 15 15 14 29 29 15 30 30 26 27 28 27 28 28 16 19 19 10 31 31 11 32 32 13 20 20 5 21 21 4 7 7 22 33 33 23 34 34 17 35 35 23 36 36 22 37 37 38 39 40 39 40 40 119.0393 119.9733 117.3614 116.1835 118.1127 103.8027 108.1334 110.1861 110.2157 113.002 111.1597 111.8508 125.6656 122.4794 113.9843 122.4145 123.3175 118.7807 119.5417 121.6776 118.724 121.7064 119.5644 111.9009 110.7682 111.3362 108.2371 107.8515 106.5275 120.5461 119.7294 119.7245 118.2908 120.1543 121.5538 118.4044 120.8023 120.7904 121.2296 119.2933 119.4771 122.9831 113.2545 123.7624 122.5366 106.7392 130.7029 119.3122 118.5235 122.1641 119.5359 118.444 122.0201 120.1643 120.1465 119.6893 121.0996 120.3732 118.5272 120.8507 120.5213 118.628 110.4053 102.9658 108.3303 111.9829 110.8115 112.0225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 17 17 9 9 24 24 18 18 18 17 17 13 13 21 21 16 16 1 1 1 18 18 18 25 25 25 1 1 12 12 25 25 1 1 11 11 1 1 10 10 2 2 15 15 2 2 14 14 8 8 29 29 8 8 30 30 5 5 19 19 5 5 16 16 6 6 13 13 2 2 5 5 13 13 33 33 16 16 34 34 19 19 36 36 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 7 7 7 8 8 9 9 17 17 18 18 24 24 24 13 13 17 17 16 16 21 21 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 12 18 25 10 11 14 15 5 21 4 7 38 39 40 16 19 2 21 13 20 17 35 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 14 29 14 29 15 30 15 30 10 31 10 31 11 32 11 32 9 31 9 31 9 32 9 32 6 20 6 20 22 33 22 33 23 34 23 34 6 35 6 35 23 36 23 36 22 37 22 37 20 37 20 37 160.8509 -82.0916 39.5831 -170.9813 9.7469 128.4033 -57.5282 1.4445 -178.5054 2.6436 -178.8692 -43.4269 -163.129 78.0793 -0.3243 179.6891 -179.4736 0.4711 0.1594 -179.8688 -0.0283 179.9761 -177.438 -56.5615 61.7823 66.9681 -172.1555 -53.8117 -58.0766 62.7998 -178.8563 113.2138 -68.4685 -133.9483 44.3694 -7.8584 170.4593 -179.7008 0.3741 -0.402 179.6728 179.487 0.3215 0.2882 -178.8773 173.4061 -6.2159 -0.6016 179.7764 -173.0236 7.5971 0.4889 -178.8904 0.5337 -179.8498 -179.5428 0.0736 -0.316 179.0634 178.8677 -1.7529 0.0169 -179.9548 -179.9964 0.0318 179.9683 -0.1914 -0.0185 179.8219 -179.982 0.0438 -0.0097 -179.9839 179.6402 -0.3642 -0.3093 179.6864 -0.0167 179.9393 -179.851 0.105 -0.0255 -179.9814 179.9478 -0.0082 0.0396 179.9964 -179.9172 0.0396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12331 LenP2D= 38510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.44D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00205 0.00287 0.00496 0.00893 0.01429 0.01593 0.01720 0.01741 0.01830 0.01925 0.01945 0.01951 0.01959 0.02012 0.02040 0.02065 0.02075 0.02093 0.02094 0.02111 0.02138 0.02153 0.02160 0.02169 0.02221 0.02261 0.02628 0.03585 0.03743 0.04445 0.05252 0.05775 0.05849 0.06083 0.08045 0.10222 0.10569 0.14412 0.15598 0.15908 0.15975 0.15997 0.16000 0.16000 0.16003 0.16004 0.16012 0.16023 0.16051 0.16123 0.16163 0.16238 0.18086 0.19851 0.21749 0.22000 0.22247 0.22703 0.23052 0.23274 0.24175 0.24500 0.24549 0.24873 0.24987 0.25048 0.25117 0.26469 0.27088 0.28750 0.30941 0.32085 0.32465 0.33378 0.33718 0.34065 0.34132 0.34191 0.34244 0.34301 0.34497 0.34603 0.34699 0.34709 0.34716 0.34835 0.34874 0.34903 0.35890 0.37637 0.37742 0.39315 0.40117 0.40713 0.41199 0.41680 0.42471 0.43005 0.44291 0.45127 0.45502 0.45621 0.45839 0.46347 0.48212 0.48267 0.49816 0.51330 0.58238 0.59666 0.61250 0.79135 0.94302 RFO step: Lambda=-3.85945016D-08. 1 2 3 0.00097650 0.00000113 0.00000000 0.00000084 0.00000002 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 R40 R41 R42 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 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 2.77968 2.66560 2.69723 2.61520 2.64402 2.80826 2.35513 2.63675 2.52562 2.64482 2.52402 2.89749 2.91263 2.09077 2.67850 2.67292 2.67607 2.66688 2.65101 2.06651 2.67492 2.06742 2.08657 2.08348 2.08340 2.73461 2.69474 2.06690 2.05876 2.69282 2.74001 2.64644 2.06805 2.64549 2.06817 2.06821 2.70219 2.07029 2.06939 2.08388 2.07592 2.08371 2.06832 2.22157 2.01738 2.03126 2.04116 1.84561 1.93403 1.92465 1.92039 1.94003 1.89913 2.00278 2.18378 2.09654 1.96682 2.20746 2.10886 2.09201 2.07522 2.11595 2.09796 2.12077 2.06444 1.92894 1.91144 1.91792 1.89900 1.90369 1.90254 2.11202 2.08880 2.08236 2.09204 2.07807 2.11308 2.07895 2.09290 2.11133 2.10847 2.08346 2.09126 2.15951 1.97684 2.14683 2.15982 1.91690 2.20571 2.09171 2.06677 2.12470 2.09266 2.05923 2.13129 2.12662 2.07190 2.08466 2.10872 2.09009 2.08437 2.09965 2.09600 2.08753 1.92203 1.83015 1.91824 1.94278 1.90682 1.94284 2.96881 -1.23393 0.86993 3.13840 -0.01682 3.11262 -0.03871 -0.00837 3.13484 -0.01025 3.09196 -1.01430 -3.10605 1.08726 -0.00163 3.13957 -3.13820 0.00162 0.00083 -3.14069 -0.00089 -3.14144 -3.12411 -1.03221 1.05722 1.06964 -3.12165 -1.03222 -1.03531 1.05659 -3.13717 2.31360 -0.86866 -1.93475 1.16618 0.19465 -2.98760 3.12823 -0.01692 -0.00047 3.13757 -3.12511 0.02186 0.00217 -3.13405 3.13414 -0.00559 0.00166 -3.13807 -3.13111 0.01298 0.00003 -3.13908 -0.00142 3.13827 -3.13938 0.00031 -0.00193 3.13714 3.13446 -0.00965 0.00044 -3.14122 -3.14076 0.00076 -3.14159 -0.00119 -0.00038 3.14002 3.14098 -0.00025 -0.00054 3.14141 3.13962 -0.00302 -0.00037 3.14017 -0.00022 3.14106 -3.14058 0.00070 -0.00006 -3.14138 3.14116 -0.00016 0.00045 -3.14142 -3.14084 0.00048 0.00005 0.00000 -0.00001 0.00000 -0.00008 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 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0.00004 -0.00010 0.00115 0.00113 0.00119 0.00005 -0.00008 -0.00010 0.00020 -0.00006 -0.00013 0.00032 -0.00025 -0.00026 -0.00022 -0.00025 -0.00029 -0.00025 -0.00029 -0.00026 -0.00022 -0.00026 0.00025 0.00011 0.00029 0.00015 0.00031 0.00017 -0.00008 -0.00004 -0.00006 -0.00002 0.00006 0.00003 0.00004 0.00001 -0.00009 -0.00011 0.00006 0.00005 0.00009 0.00012 -0.00009 -0.00006 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00007 0.00004 -0.00013 -0.00007 0.00001 0.00007 0.00008 0.00008 -0.00005 -0.00006 0.00002 0.00003 -0.00004 -0.00003 -0.00014 0.00044 -0.00041 0.00016 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00019 0.00000 -0.00004 0.00001 -0.00026 0.00012 0.00003 -0.00002 -0.00002 -0.00005 0.00002 -0.00005 0.00004 -0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 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0.00003 -0.00001 -0.00008 -0.00013 -0.00008 -0.00013 0.00002 0.00006 0.00003 0.00007 0.00008 0.00012 0.00023 0.00028 -0.00008 0.00000 -0.00003 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00002 0.00005 -0.00005 -0.00003 -0.00013 0.00052 -0.00034 0.00032 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 2.77986 2.66560 2.69719 2.61521 2.64376 2.80838 2.35516 2.63672 2.52561 2.64477 2.52403 2.89743 2.91267 2.09076 2.67853 2.67294 2.67609 2.66689 2.65103 2.06652 2.67494 2.06742 2.08657 2.08351 2.08342 2.73464 2.69475 2.06690 2.05877 2.69285 2.74001 2.64645 2.06805 2.64550 2.06817 2.06821 2.70223 2.07030 2.06940 2.08388 2.07591 2.08372 2.06822 2.22156 2.01748 2.03129 2.04119 1.84556 1.93406 1.92453 1.92050 1.94006 1.89912 2.00282 2.18379 2.09650 1.96690 2.20742 2.10882 2.09204 2.07521 2.11593 2.09797 2.12080 2.06440 1.92899 1.91142 1.91798 1.89898 1.90370 1.90245 2.11201 2.08881 2.08237 2.09204 2.07808 2.11307 2.07899 2.09286 2.11134 2.10847 2.08347 2.09125 2.15947 1.97689 2.14682 2.15998 1.91685 2.20560 2.09171 2.06677 2.12470 2.09267 2.05922 2.13129 2.12660 2.07190 2.08469 2.10872 2.09010 2.08436 2.09965 2.09602 2.08751 1.92205 1.83009 1.91814 1.94286 1.90688 1.94282 2.96954 -1.23307 0.87072 3.13752 -0.01769 3.11201 -0.03932 -0.00690 3.13610 -0.01032 3.09186 -1.01204 -3.10387 1.08954 -0.00160 3.13956 -3.13827 0.00178 0.00075 -3.14085 -0.00062 3.14137 -3.12382 -1.03193 1.05742 1.06985 -3.12144 -1.03210 -1.03518 1.05671 -3.13712 2.31392 -0.86837 -1.93439 1.16651 0.19511 -2.98718 3.12822 -0.01694 -0.00049 3.13754 -3.12515 0.02166 0.00214 -3.13424 3.13417 -0.00560 0.00169 -3.13808 -3.13119 0.01285 -0.00005 -3.13920 -0.00141 3.13833 -3.13935 0.00038 -0.00186 3.13727 3.13469 -0.00937 0.00036 -3.14122 -3.14079 0.00081 -3.14155 -0.00117 -0.00039 3.14000 3.14101 -0.00020 -0.00060 3.14138 3.13949 -0.00250 -0.00070 3.14049 -0.00024 3.14105 -3.14059 0.00070 -0.00003 -3.14134 3.14115 -0.00015 0.00046 -3.14142 -3.14083 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.005545 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.880701e-08 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 R40 R41 R42 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 16 17 19 19 20 20 21 22 22 23 24 24 24 7 8 9 17 18 24 18 13 17 16 21 12 18 25 10 11 14 15 14 29 15 30 26 27 28 16 19 31 32 20 21 22 33 23 34 35 23 36 37 38 39 40 1.4709 1.4106 1.4273 1.3839 1.3992 1.4861 1.2463 1.3953 1.3365 1.3996 1.3357 1.5333 1.5413 1.1064 1.4174 1.4144 1.4161 1.4112 1.4029 1.0935 1.4155 1.094 1.1042 1.1025 1.1025 1.4471 1.426 1.0938 1.0894 1.425 1.45 1.4004 1.0944 1.3999 1.0944 1.0945 1.4299 1.0956 1.0951 1.1027 1.0985 1.1027 -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 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 7 9 18 13 16 1 1 1 12 12 18 1 1 10 2 2 14 8 8 14 8 8 15 7 7 7 26 26 27 5 5 16 9 9 10 9 9 11 6 6 13 2 2 5 3 3 4 13 13 22 16 16 23 6 6 17 19 19 23 20 20 22 3 3 3 38 38 39 1 2 3 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 8 17 24 17 21 12 18 25 18 25 25 10 11 11 14 15 15 14 29 29 15 30 30 26 27 28 27 28 28 16 19 19 10 31 31 11 32 32 13 20 20 5 21 21 4 7 7 22 33 33 23 34 34 17 35 35 23 36 36 22 37 37 38 39 40 39 40 40 118.5058 127.2864 115.5875 116.3827 116.9499 105.7454 110.8118 110.2741 110.03 111.1554 108.8122 114.7507 125.1215 120.1232 112.6905 126.4783 120.8288 119.8632 118.9015 121.2349 120.2043 121.5111 118.2839 110.5201 109.5174 109.8885 108.8048 109.0733 109.0073 121.01 119.6796 119.3103 119.865 119.0645 121.0705 119.1153 119.9141 120.9704 120.8065 119.3733 119.8202 123.731 113.2648 123.0042 123.7486 109.8304 126.3779 119.8463 118.4172 121.7365 119.9008 117.9852 122.114 121.8466 118.7109 119.4425 120.821 119.7533 119.4257 120.3013 120.0922 119.6065 110.1244 104.8596 109.9068 111.3128 109.2529 111.3165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 17 17 9 9 24 24 18 18 18 17 17 13 13 21 21 16 16 1 1 1 18 18 18 25 25 25 1 1 12 12 25 25 1 1 11 11 1 1 10 10 2 2 15 15 2 2 14 14 8 8 29 29 8 8 30 30 5 5 19 19 5 5 16 16 6 6 13 13 2 2 5 5 13 13 33 33 16 16 34 34 19 19 36 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 7 7 7 8 8 9 9 17 17 18 18 24 24 24 13 13 17 17 16 16 21 21 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 12 18 25 10 11 14 15 5 21 4 7 38 39 40 16 19 2 21 13 20 17 35 26 27 28 26 27 28 26 27 28 3 4 3 4 3 4 14 29 14 29 15 30 15 30 10 31 10 31 11 32 11 32 9 31 9 31 9 32 9 32 6 20 6 20 22 33 22 33 23 34 23 34 6 35 6 35 23 36 23 36 22 37 22 37 20 37 20 170.1003 -70.6989 49.843 179.8172 -0.9639 178.3399 -2.2178 -0.4795 179.6132 -0.5876 177.1565 -58.1151 -177.9637 62.2953 -0.0934 179.8843 -179.8058 0.0926 0.0478 -179.9484 -0.0512 180.0087 -178.9982 -59.1413 60.5741 61.2857 -178.8575 -59.1421 -59.3189 60.5379 -179.7467 132.5593 -49.7705 -110.8531 66.8171 11.1528 -171.177 179.2343 -0.9692 -0.0271 179.7694 -179.0557 1.2523 0.1243 -179.5677 179.5727 -0.3205 0.095 -179.7982 -179.3992 0.7434 0.0016 -179.8558 -0.0816 179.8095 -179.8733 0.0178 -0.1107 179.7451 179.5911 -0.5531 0.0253 -179.9786 -179.9525 0.0437 -179.9997 -0.0682 -0.0217 179.9099 179.9651 -0.0144 -0.0311 179.9894 179.8871 -0.1733 -0.0209 179.9187 -0.0127 179.9696 -179.942 0.0404 -0.0033 -179.9876 179.9753 -0.009 0.0258 -179.9898 -179.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 308.20359999999977 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1.414449 2.437061 2.453975 0.000000 2.395554 7.935550 3.408023 3.132984 8.711192 11.287774 1.533284 3.724671 6.509434 4.756716 4.412855 0.000000 8.050170 3.631798 8.023509 8.888092 1.395306 2.475360 8.453858 6.719256 4.379265 6.780437 5.597721 9.959158 0.000000 3.682759 2.366853 6.063493 5.650171 4.373437 5.976754 4.914547 2.440739 1.416113 1.402855 2.825791 6.069254 5.746653 0.000000 3.779227 2.534545 4.614556 5.077426 2.940557 5.497364 4.344288 2.453334 1.411250 2.837910 1.415509 5.817045 4.274736 2.458730 0.000000 9.154418 4.109448 9.381714 10.086701 2.474154 1.399580 9.691567 7.776495 5.185573 7.624210 6.782567 11.184027 1.447095 6.432970 5.396080 0.000000 6.669847 1.383902 7.573111 7.928193 1.336502 2.435166 7.424379 5.261766 2.519053 4.933751 4.511209 8.862173 2.321733 3.701651 3.105179 2.735065 0.000000 2.479983 6.807506 1.399154 1.246281 7.217364 9.881782 1.541300 3.110823 5.445565 4.375792 3.206817 2.519017 8.375927 5.394793 4.511392 9.646056 7.534891 0.000000 8.512430 4.834871 7.917102 9.089589 2.439412 3.764500 8.679238 7.283190 5.316348 7.591589 6.006477 10.182896 1.425993 6.728543 4.857964 2.479499 3.633135 8.498595 0.000000 10.481440 5.534354 10.453317 11.287765 3.765446 2.438414 10.934578 9.121949 6.590065 9.029436 8.060245 12.437695 2.485060 7.854585 6.704834 1.424981 4.159423 10.831407 2.853799 0.000000 7.966525 2.366997 9.002173 9.252341 2.449429 1.335652 8.808212 6.557240 3.748172 6.038019 5.918804 10.219014 2.746527 4.693126 4.527879 2.331783 1.449951 8.926541 4.171562 3.636950 0.000000 9.905548 6.062331 9.152181 10.391411 3.715877 4.231296 10.032417 8.683325 6.666329 8.976194 7.399443 11.530221 2.445896 8.070416 6.257492 2.831758 4.767583 9.809592 1.400437 2.454496 4.987404 0.000000 10.812781 6.358561 10.351167 11.422599 4.238059 3.716591 11.084501 9.516724 7.217062 9.623171 8.322991 12.592072 2.842770 8.568277 7.063863 2.445258 4.982197 10.902747 2.461293 1.399934 4.777035 1.429935 0.000000 4.798908 7.762295 1.486069 2.750229 7.468001 10.207390 3.788646 5.018602 6.602991 6.295333 4.477336 4.658100 8.337840 6.985947 5.413708 9.686694 8.117705 2.441727 8.104383 10.658651 9.501212 9.237837 10.458749 0.000000 2.124995 6.457941 2.398784 3.337001 6.836878 9.542304 1.106386 2.709742 5.075299 4.049933 2.753613 2.190779 8.005884 5.058032 4.106221 9.292940 7.175473 2.167830 8.126754 10.483794 8.589071 9.451441 10.552566 3.883942 0.000000 3.373628 8.740250 3.307932 3.456696 9.287858 11.968828 2.181066 4.605864 7.317869 5.750068 5.064809 1.104164 10.467137 7.013214 6.475980 11.755665 9.568853 2.778724 10.551302 12.951477 10.963893 11.856319 12.995839 4.442115 2.534914 0.000000 2.620809 8.035610 4.294867 4.142192 8.931448 11.426711 2.167049 3.909713 6.634601 4.776579 4.714329 1.102532 10.198372 6.094539 6.058861 11.381625 9.010464 3.476855 10.480853 12.654346 10.329828 11.834071 12.856973 5.638468 2.526667 1.794320 0.000000 2.638467 8.235966 3.895388 2.902490 9.192684 11.675307 2.171769 4.022067 6.822778 4.868742 4.892463 1.102489 10.477113 6.232793 6.265196 11.653832 9.243999 2.750825 10.778482 12.940338 10.557955 12.141046 13.159021 4.943938 3.099044 1.797291 1.795223 0.000000 2.557121 4.547248 5.827714 4.891900 6.421553 8.155677 4.026262 2.168669 3.440204 1.093550 3.436410 4.730520 7.814527 2.180563 3.931262 8.590405 5.868847 4.772875 8.667241 10.006807 6.863864 10.046425 10.655047 6.903463 4.510668 5.802179 4.642218 4.667316 0.000000 2.806590 4.685161 2.579560 3.623276 4.741466 7.513558 2.639618 2.194346 3.419250 3.454977 1.094030 4.152005 5.891337 3.919617 2.160591 7.195448 5.199626 2.715259 6.043352 8.375608 6.643361 7.394054 8.459470 3.634792 2.237496 4.586723 4.578655 4.761304 4.350927 0.000000 4.559975 2.523973 7.121815 6.541599 4.838244 5.919162 5.881999 3.440515 2.169457 2.179004 3.919324 6.931957 6.138630 1.093754 3.439792 6.599457 3.902039 6.385589 7.267077 8.019570 4.587121 8.547284 8.881419 8.015317 6.077917 7.924488 6.887345 7.010178 2.534392 5.012988 0.000000 4.683988 2.810522 4.830888 5.642899 2.247287 5.054491 5.014498 3.445942 2.170716 3.927274 2.185795 6.524187 3.440922 3.442513 1.089447 4.705011 2.861505 5.022570 3.842304 5.920689 4.303617 5.241112 6.137728 5.458010 4.628936 7.056919 6.815667 7.046096 5.020679 2.494718 4.331518 0.000000 7.885005 4.972315 6.998864 8.338991 2.649470 4.642081 7.902759 6.749434 5.154065 7.246335 5.397417 9.390580 2.171723 6.560271 4.423041 3.463776 3.975721 7.684412 1.094362 3.948032 4.814702 2.184301 3.463704 7.176685 7.303467 9.683564 9.726022 10.026640 8.338311 5.271408 7.241080 3.343229 0.000000 11.317127 6.116930 11.454143 12.187019 4.636231 2.637207 11.851479 9.934471 7.295739 9.723911 8.947215 13.346289 3.464499 8.478466 7.562048 2.166091 4.791901 11.772099 3.947882 1.094427 3.964365 3.461163 2.187821 11.665833 11.432955 13.902404 13.537092 13.817846 10.654504 9.332653 8.519075 6.851708 5.041948 0.000000 8.140847 2.554452 9.540792 9.565879 3.417225 2.094341 9.126812 6.755379 3.975175 6.017782 6.332378 10.470520 3.840008 4.619698 5.013485 3.331908 2.204601 9.315359 5.265502 4.528194 1.094452 6.060994 5.758543 10.094957 8.997603 11.291856 10.530041 10.733731 6.709870 7.172538 4.260624 5.000585 5.885164 4.665167 0.000000 10.404780 6.989619 9.312258 10.724834 4.600515 5.326702 10.386114 9.259011 7.462744 9.684668 7.915908 11.859933 3.439465 8.877589 6.893406 3.927219 5.745491 10.103256 2.164312 3.439639 6.060852 1.095551 2.187290 9.308559 9.751104 12.090460 12.197599 12.513008 10.769861 7.767259 9.431271 5.829953 2.519853 4.362318 7.140964 0.000000 11.883244 7.435634 11.301845 12.428381 5.332958 4.602485 12.117302 10.597966 8.311764 10.718037 9.387169 13.622545 3.937715 9.660105 8.145443 3.440447 6.055174 11.907167 3.445410 2.167096 5.754313 2.188863 1.095074 11.350292 11.563417 13.994442 13.894903 14.203298 11.749984 9.484181 9.956656 7.202456 4.362041 2.530883 6.685736 2.509186 0.000000 5.194938 8.656855 2.133565 2.710988 8.503420 11.207886 4.120676 5.642128 7.458242 6.884668 5.317219 4.667900 9.399154 7.697509 6.343702 10.729081 9.091446 2.717335 9.188609 11.712967 10.463403 10.314016 11.526183 1.102742 4.400729 4.326456 5.723578 4.786330 7.359630 4.540084 8.694520 6.478239 8.269411 12.708420 11.007568 10.374492 12.412287 0.000000 5.556672 8.147580 2.062154 3.813684 7.542563 10.324099 4.466292 5.685642 7.058271 7.005067 4.943046 5.339566 8.275551 7.601561 5.763736 9.666022 8.346005 3.320349 7.859527 10.533996 9.730796 8.902862 10.194978 1.098531 4.310943 4.995874 6.246653 5.773594 7.694853 3.974249 8.658619 5.620500 6.866606 11.575932 10.417874 8.852421 11.029656 1.817525 0.000000 4.884867 7.193500 2.130752 2.757268 6.912766 9.539451 4.165742 4.875512 6.128323 6.018343 4.277508 5.206855 7.768718 6.563908 5.023550 9.058287 7.516995 2.744259 7.608953 10.033309 8.846596 8.739168 9.891308 1.102650 4.358291 5.186404 6.179401 5.376078 6.673912 3.600495 7.547084 5.043852 6.759877 11.007880 9.425788 8.874098 10.788714 1.798266 1.817489 0.000000 0.4638388 0.0943181 0.0814731 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= 259 259 259 259 259 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 12260 LenP2D= 38082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.61D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1104.10533015338 -1104.22181993839 -0.116489785010 -1104.31878968531 -0.096969746915 -1103.70273970792 0.616049977383 -1104.41829490061 -0.715555192690 -1104.46874843368 -0.050453533061 -1104.47399043055 -0.005241996878 -1104.47433564388 -0.000345213321 -1104.47438151182 -0.000045867945 -1104.47438849125 -0.000006979428 -1104.47440824366 -0.000019752409 -1104.47441459034 -0.000006346683 -1104.47441221220 0.000002378144 -1104.47441497901 -0.000002766811 -1104.47441505352 -0.000000074514 -1104.47441505559 -0.000000002070 -1104.47441505570 -0.000000000108 -1104.47441505574 -0.000000000042 -1104.47441505575 -0.000000000008 -1104.47441506 19 1.100282008182e+03 -6.326697328310e+03 2.247420672631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 2.21940015e-01 1.49753725e+00 -1.99132132e-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 39 40 8 8 8 8 7 7 6 6 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 1 0.004230848 -0.003984256 0.007884082 0.002569976 -0.005731452 -0.001228351 -0.012123664 0.013280133 0.002206642 0.052442659 -0.046537913 -0.007664099 -0.001605886 0.001783399 0.000493351 -0.017757295 0.003830764 -0.003397367 0.009833100 -0.001198514 0.005107630 0.001570652 -0.012115874 0.008360596 -0.002592291 -0.008332055 0.001572308 0.001161910 0.000614870 0.000934494 0.002587394 0.009374453 -0.003993373 0.008254676 0.002149378 0.008810671 0.010768680 0.000272956 0.002820970 -0.002246380 -0.001612686 -0.001314455 -0.005073998 0.000681763 -0.003915422 -0.009375801 -0.003358537 -0.003078771 -0.020067011 -0.003002970 -0.007507512 -0.047221526 0.044797015 0.015818753 0.016146677 -0.009992159 0.001388906 0.001377125 -0.018814838 -0.004526279 0.018507048 0.002769387 0.005237004 -0.013511856 0.012077564 -0.000290646 -0.004638409 0.017248444 0.003234056 -0.001106767 0.005178613 -0.005511505 0.006072154 -0.003497534 -0.002204780 0.002327395 0.004797376 -0.001407254 -0.003578981 0.001787755 0.000677427 -0.000923287 -0.000873427 -0.003858353 0.002315277 -0.000084821 0.001767096 0.000470709 0.000234730 0.000184860 -0.002011573 -0.001996237 -0.000281917 -0.000305795 -0.000003609 -0.001045307 0.002132118 0.000248177 0.000636321 -0.000705884 -0.001782369 -0.000618305 -0.000409447 0.000998143 0.000152714 0.000628170 0.003151054 0.000981355 -0.003573512 0.001304260 -0.000527926 0.004418241 -0.000831858 -0.002623610 0.000929717 0.000696798 -0.006992547 0.000084840 -0.003525923 -0.006281457 0.052442659 0.010741390 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.48950513507 -1104.48952169648 -0.000016561412 -1104.48952155660 0.000000139881 -1104.48952174757 -0.000000190969 -1104.48952176285 -0.000000015279 -1104.48952176708 -0.000000004229 -1104.48952176728 -0.000000000196 -1104.48952176724 0.000000000035 -1104.48952176726 -0.000000000019 -1104.48952177 9 1.099322889187e+03 -6.277658657982e+03 2.223473859945e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824299 -18.823683 -18.799612 -18.775710 -14.024380 -14.019974 -10.039451 -10.016197 -9.984295 -9.972891 -9.968859 -9.961477 -9.961313 -9.956799 -9.953897 -9.925071 -9.922157 -9.919778 -9.919655 -9.914792 -9.912707 -9.911262 -9.910321 -9.903638 -1.023235 -1.009991 -0.975528 -0.945372 -0.908772 -0.846440 -0.789945 -0.781521 -0.735711 -0.709798 -0.693419 -0.686945 -0.678459 -0.666372 -0.623161 -0.600615 -0.597439 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22.560107 22.573409 22.599131 22.618452 22.623378 22.638151 22.656048 22.712980 22.754599 22.779507 31.520222 31.554580 41.490918 41.522884 41.540817 41.574942 29.115112 29.116045 29.115763 29.116716 22.045935 22.044796 15.956218 15.956191 15.958584 15.957125 15.956711 15.958478 15.954464 15.953945 15.953844 15.956061 15.955913 15.954109 15.954660 15.954403 15.954286 15.954507 15.953751 15.955605 2.482400 2.534715 2.531255 2.835783 1.859239 2.120818 1.569400 1.570252 1.642769 1.759481 1.666163 1.627714 1.762786 1.683164 1.787701 1.730034 1.570803 1.530708 1.603468 1.747186 1.803441 1.399853 1.533388 1.650082 1.543931 1.313754 1.384440 1.441288 1.375979 1.350424 1.321599 1.867455 1.395076 1.384209 1.661088 1.308574 1.303997 1.310376 1.402583 1.282921 1.414392 1.376806 1.555123 1.516604 1.473868 1.502573 1.462740 1.843216 1.395286 1.573473 2.062295 2.062026 1.728837 2.250321 1.966246 2.054014 1.523320 1.282591 1.446570 1.935493 1.832134 1.761252 2.285894 1.592160 1.457997 1.547035 1.785582 2.068074 1.910635 2.412143 1.928047 1.481454 1.467252 1.433192 1.845095 1.536502 2.043447 1.449099 1.289176 1.238518 1.265638 1.846778 1.510404 1.680865 1.478975 1.502218 1.374901 1.193310 1.535669 1.455334 1.476342 1.704441 1.721698 1.798576 1.626532 1.195070 1.248999 1.525274 1.186984 1.460282 1.395777 1.573919 1.453724 1.310791 1.717165 1.666205 1.454668 1.453852 1.554559 1.704917 1.598164 1.583865 1.623749 1.672421 1.500923 1.412355 2.203645 1.740963 1.487319 1.746612 1.866727 1.830162 1.424445 1.662414 2.160123 1.968238 1.975544 1.804926 1.713593 1.605523 1.756621 1.908377 1.809343 1.689007 1.754617 1.564749 1.816030 2.383597 2.305524 2.007267 2.122576 1.794712 1.889819 2.117158 2.507133 2.077635 2.258928 2.234945 2.166032 2.418192 1.904906 2.431625 2.299226 2.089224 1.788667 2.565593 2.069470 2.147049 2.521226 3.415683 2.325739 2.359810 2.346566 2.357238 2.418886 2.398470 2.696851 2.230455 2.364635 2.147387 2.566240 2.328127 2.362601 2.722836 2.582033 2.675530 2.599607 2.768991 2.598952 2.575625 2.777673 2.773083 2.671357 2.762502 2.829826 2.818275 2.869522 2.656548 2.665758 2.658418 2.885755 2.853876 2.884039 2.885817 2.899375 2.771371 2.767037 2.545196 2.893407 2.781598 2.651099 2.583718 2.770466 2.752607 2.829618 2.869990 2.914314 2.606158 2.808993 2.831066 2.842788 2.679802 3.017636 2.949277 2.943198 3.140777 3.435383 2.978703 3.489990 3.991869 5.103182 5.347700 5.372083 5.425992 57.410688 57.409460 57.410198 57.406379 57.391143 57.407396 57.410646 57.399414 57.401055 57.407911 57.390254 57.392563 57.383526 57.398072 57.397081 57.397934 57.381132 57.384457 80.068270 80.068506 105.848529 105.843842 105.840411 105.839828 1.099322889187D+03 PT11591.800S 2017-10-12T20:49:11.000+02:00 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 39 40 O O O O N N C C 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 H -0.261587 -0.279661 -0.275984 -0.174784 -0.021239 0.011671 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13235 0.85930 0.94567 0.91919 1.02593 1.10602 1.29196 0.23432 0.29042 0.46303 1.13224 0.85945 0.94008 0.89108 0.99592 1.21687 1.24773 0.17782 0.38633 0.44336 1.13243 0.85925 0.95324 0.89314 1.23913 1.09084 1.07816 0.46238 0.27502 0.29464 1.13255 0.85911 0.98093 0.84872 1.01694 1.16938 1.18476 0.34994 0.34868 0.31268 1.15968 0.83031 0.87838 0.76703 1.09563 0.97412 0.87534 0.23820 -0.01733 0.26909 1.15983 0.83020 0.89450 0.77135 1.11516 0.97242 0.81140 0.18711 0.01652 0.23979 1.17442 0.81402 0.74522 0.58316 0.89598 0.78621 0.87492 0.06324 0.07057 0.08456 1.17445 0.81403 0.77637 0.30133 0.75927 0.94830 0.82800 -0.01730 -0.12728 0.16999 1.17443 0.81402 0.76991 0.33137 0.72540 0.94918 0.86034 -0.04499 -0.07529 0.17265 1.17434 0.81412 0.74956 0.55354 0.92048 0.90846 0.80063 0.08074 0.12927 0.23482 1.17430 0.81409 0.74504 0.54828 0.90911 0.92034 0.81119 0.02296 0.14805 0.25252 1.17421 0.81428 0.72567 0.71167 0.85709 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0.06512 0.51254 0.24473 0.50767 0.27376 0.50747 0.24974 0.50595 0.24166 0.51117 0.23187 0.51346 0.22193 0.51160 0.22798 0.50530 0.18086 0.51237 0.23451 0.51115 0.22798 0.51147 0.22193 0.51509 0.25114 0.51492 0.24943 0.50935 0.24497 0.51277 0.25136 0.50909 0.24110 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 39 40 O O O O N N C C 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 H -0.268178 -0.290879 -0.278223 -0.203691 -0.070464 0.001720 -0.092290 0.372826 0.322981 -0.365955 -0.345871 -0.717859 0.126702 -0.385244 -0.317305 0.064426 0.192022 0.240134 -0.339036 -0.308085 -0.428368 -0.210975 -0.226076 -0.505999 0.242736 0.218575 0.242797 0.252388 0.256955 0.264607 0.260413 0.313835 0.253115 0.260878 0.266603 0.233766 0.235649 0.245686 0.235875 0.249812 0.00000 3.24838988e-01 1.68004902e+00 -1.27025600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8257 4.2703 -0.3229 4.3613 -131.5040 -124.4105 -137.6553 5.1521 7.1568 -10.2069 -0.3141 6.7794 -6.4654 5.1521 7.1568 -10.2069 -16.8066 -36.1193 -41.0850 -15.8378 121.6024 -9.2159 16.5154 -2.5711 -27.3865 -3.9726 -12767.6172 -1963.2320 -1122.0106 217.0074 -254.8761 163.0938 342.9267 -738.0106 484.0948 -2404.0972 -2352.9504 -506.3686 -62.5884 -218.1454 151.3007 0 -1104.4895218 3.176E-9 1.939E-5 -0.2334923,5.0403411,-4.8068488,3.8304273,5.3209101,-7.5886131 C01 [X(C18H16N2O4)] 0.324839 1.680049 -0.1270256 @ -0.000028327 -0.000040489 0.000022659 0.000002764 0.000011097 -0.000017506 0.000019544 -0.000088451 0.000057951 0.000008507 -0.000026567 0.000004897 0.000006293 -0.000018336 -0.000001933 0.000006009 0.000025246 0.000003125 0.000050765 0.000032672 0.000008113 0.000032418 0.000006291 0.000003994 -0.000013961 -0.000007991 0.000008625 -0.000014062 -0.000006104 -0.000002164 0.000008775 -0.000000718 -0.000005856 -0.000029425 0.000008748 -0.000018380 0.000003753 0.000000192 0.000004306 0.000003954 -0.000004805 -0.000000177 -0.000020308 -0.000002930 0.000002998 -0.000000359 -0.000023977 0.000017070 0.000000532 0.000018127 0.000008215 -0.000036801 0.000102967 -0.000056752 0.000007337 0.000009016 -0.000002629 -0.000008127 0.000009864 -0.000007401 -0.000012539 -0.000007039 -0.000022163 0.000019469 0.000015896 0.000001546 -0.000018554 -0.000007369 -0.000001134 0.000003408 0.000011357 -0.000033237 -0.000004377 -0.000010246 -0.000004978 0.000005414 -0.000003877 0.000000472 0.000005018 -0.000008333 0.000006206 0.000005536 -0.000013032 0.000004891 0.000001805 -0.000003077 0.000000939 -0.000003805 0.000003985 0.000004510 -0.000004121 -0.000000759 0.000002434 -0.000002536 0.000003271 -0.000004362 0.000004856 0.000000363 0.000001495 -0.000000056 0.000001294 0.000002374 -0.000001950 0.000007436 0.000012779 -0.000002117 0.000006372 -0.000001196 0.000001188 0.000011288 0.000000130 0.000005701 -0.000003493 0.000000011 0.000002831 -0.000004402 0.000001948 -0.000004452 -0.000003484 -0.000001817 308.20359999999977 AuxInfo=1/0/N:12,24,23,22,20,19,10,11,14,15,21,7,8,9,16,13,17,18,6,5,4,3,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:40OOOO1N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s8;s8;s7;s5;s9s10;s9s11;s6s13;s2s5;s3s4s7;s13;s16;s6s17;s19;s20s22;s3;s7;s12;s12;s12;s10;s11;s14;s15;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000187099 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:12,24,23,22,20,19,10,11,14,15,21,7,8,9,16,13,17,18,6,5,4,3,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:40OOOO1N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s8;s8;s7;s5;s9s10;s9s11;s6s13;s2s5;s3s4s7;s13;s16;s6s17;s19;s20s22;s3;s7;s12;s12;s12;s10;s11;s14;s15;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23915.inp" -scrdir="/scratch/" chk=000187099-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 000187099 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 16 16 16 16 14 14 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 0 0 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 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 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| 0.000124 0.000043 0.106746 0.027383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226568e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1850.3723965350 272 640 272 85 85 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 40 40 40 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 0 0 308.20359999999977 AuxInfo=1/0/N:12,24,23,22,20,19,10,11,14,15,21,7,8,9,16,13,17,18,6,5,4,3,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:40OOOO1N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s8;s8;s7;s5;s9s10;s9s11;s6s13;s2s5;s3s4s7;s13;s16;s6s17;s19;s20s22;s3;s7;s12;s12;s12;s10;s11;s14;s15;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.635070 0.000000 3.537686 7.078221 0.000000 2.995439 7.140033 2.334164 0.000000 6.715997 2.399073 7.015179 7.718899 0.000000 9.104418 3.617427 9.812348 10.239229 2.882728 0.000000 1.470941 6.574759 2.407567 2.491468 7.217491 9.837808 0.000000 1.410576 4.233701 3.875150 3.615956 5.361445 7.695605 2.476661 0.000000 4.220516 1.427312 5.798020 5.832508 2.990830 4.926307 5.151989 2.813787 0.000000 2.381783 3.677180 5.243788 4.635505 5.385161 7.290315 3.738700 1.417401 2.439643 0.000000 2.507210 3.791942 3.454358 3.900904 4.312159 6.912387 2.929546 1.414448 2.437061 2.453975 0.000000 2.395553 7.935549 3.408023 3.132984 8.711191 11.287773 1.533284 3.724671 6.509434 4.756716 4.412855 0.000000 8.050171 3.631798 8.023509 8.888092 1.395306 2.475360 8.453858 6.719256 4.379265 6.780436 5.597720 9.959158 0.000000 3.682759 2.366852 6.063493 5.650172 4.373437 5.976754 4.914547 2.440740 1.416113 1.402854 2.825791 6.069254 5.746653 0.000000 3.779228 2.534545 4.614556 5.077426 2.940556 5.497364 4.344288 2.453334 1.411250 2.837910 1.415508 5.817044 4.274736 2.458731 0.000000 9.154419 4.109448 9.381714 10.086702 2.474154 1.399580 9.691566 7.776494 5.185573 7.624209 6.782566 11.184026 1.447094 6.432970 5.396080 0.000000 6.669848 1.383902 7.573111 7.928194 1.336501 2.435166 7.424379 5.261766 2.519053 4.933751 4.511208 8.862173 2.321733 3.701651 3.105179 2.735065 0.000000 2.479983 6.807506 1.399155 1.246281 7.217364 9.881782 1.541299 3.110823 5.445565 4.375791 3.206817 2.519017 8.375927 5.394793 4.511392 9.646057 7.534891 0.000000 8.512431 4.834871 7.917102 9.089590 2.439413 3.764500 8.679238 7.283190 5.316348 7.591589 6.006477 10.182896 1.425993 6.728543 4.857964 2.479499 3.633135 8.498595 0.000000 10.481441 5.534354 10.453317 11.287765 3.765447 2.438415 10.934578 9.121949 6.590065 9.029435 8.060245 12.437694 2.485059 7.854585 6.704834 1.424981 4.159423 10.831407 2.853799 0.000000 7.966526 2.366997 9.002173 9.252341 2.449429 1.335651 8.808212 6.557239 3.748172 6.038018 5.918804 10.219013 2.746526 4.693126 4.527879 2.331783 1.449951 8.926541 4.171562 3.636950 0.000000 9.905548 6.062331 9.152181 10.391410 3.715876 4.231296 10.032416 8.683324 6.666328 8.976193 7.399442 11.530221 2.445895 8.070415 6.257492 2.831758 4.767582 9.809592 1.400436 2.454496 4.987404 0.000000 10.812781 6.358561 10.351167 11.422599 4.238059 3.716591 11.084501 9.516723 7.217062 9.623170 8.322991 12.592071 2.842769 8.568276 7.063862 2.445257 4.982197 10.902747 2.461293 1.399934 4.777034 1.429935 0.000000 4.798908 7.762295 1.486069 2.750229 7.468001 10.207389 3.788646 5.018602 6.602990 6.295332 4.477336 4.658100 8.337839 6.985947 5.413707 9.686693 8.117704 2.441728 8.104383 10.658650 9.501211 9.237836 10.458748 0.000000 2.124996 6.457941 2.398784 3.337001 6.836878 9.542304 1.106387 2.709743 5.075299 4.049934 2.753614 2.190779 8.005884 5.058033 4.106222 9.292940 7.175473 2.167830 8.126755 10.483794 8.589071 9.451440 10.552566 3.883942 0.000000 3.373628 8.740249 3.307932 3.456695 9.287858 11.968828 2.181066 4.605865 7.317869 5.750069 5.064810 1.104165 10.467137 7.013214 6.475980 11.755665 9.568853 2.778724 10.551303 12.951477 10.963893 11.856319 12.995839 4.442116 2.534914 0.000000 2.620809 8.035610 4.294866 4.142192 8.931448 11.426711 2.167049 3.909713 6.634601 4.776580 4.714330 1.102531 10.198372 6.094540 6.058861 11.381625 9.010464 3.476854 10.480854 12.654346 10.329828 11.834071 12.856973 5.638468 2.526667 1.794319 0.000000 2.638467 8.235966 3.895388 2.902490 9.192684 11.675307 2.171769 4.022068 6.822778 4.868743 4.892463 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5.642899 2.247287 5.054491 5.014498 3.445942 2.170716 3.927273 2.185794 6.524187 3.440922 3.442513 1.089447 4.705011 2.861506 5.022570 3.842305 5.920689 4.303617 5.241111 6.137728 5.458009 4.628936 7.056920 6.815667 7.046096 5.020679 2.494718 4.331519 0.000000 7.885006 4.972314 6.998864 8.338992 2.649470 4.642081 7.902759 6.749434 5.154064 7.246334 5.397416 9.390580 2.171723 6.560271 4.423040 3.463775 3.975720 7.684413 1.094362 3.948031 4.814701 2.184301 3.463704 7.176685 7.303467 9.683564 9.726022 10.026640 8.338311 5.271409 7.241080 3.343229 0.000000 11.317128 6.116931 11.454143 12.187020 4.636232 2.637207 11.851479 9.934471 7.295739 9.723911 8.947215 13.346289 3.464499 8.478466 7.562049 2.166091 4.791901 11.772099 3.947881 1.094428 3.964365 3.461163 2.187820 11.665833 11.432955 13.902404 13.537092 13.817846 10.654504 9.332654 8.519075 6.851709 5.041947 0.000000 8.140847 2.554452 9.540792 9.565879 3.417226 2.094342 9.126812 6.755379 3.975175 6.017781 6.332377 10.470519 3.840009 4.619697 5.013486 3.331908 2.204601 9.315359 5.265503 4.528195 1.094452 6.060994 5.758543 10.094956 8.997603 11.291856 10.530042 10.733731 6.709870 7.172538 4.260623 5.000585 5.885164 4.665168 0.000000 10.404781 6.989619 9.312257 10.724834 4.600515 5.326703 10.386114 9.259010 7.462744 9.684667 7.915907 11.859933 3.439465 8.877590 6.893406 3.927219 5.745491 10.103256 2.164311 3.439639 6.060852 1.095551 2.187291 9.308559 9.751104 12.090460 12.197599 12.513008 10.769861 7.767259 9.431271 5.829953 2.519853 4.362318 7.140965 0.000000 11.883245 7.435635 11.301845 12.428381 5.332958 4.602486 12.117302 10.597966 8.311764 10.718037 9.387168 13.622545 3.937715 9.660105 8.145443 3.440447 6.055174 11.907168 3.445409 2.167096 5.754313 2.188864 1.095075 11.350292 11.563417 13.994442 13.894903 14.203298 11.749984 9.484181 9.956657 7.202456 4.362041 2.530883 6.685737 2.509186 0.000000 5.194938 8.656854 2.133565 2.710987 8.503420 11.207886 4.120675 5.642128 7.458242 6.884668 5.317219 4.667900 9.399154 7.697510 6.343702 10.729081 9.091446 2.717335 9.188610 11.712967 10.463403 10.314016 11.526183 1.102743 4.400729 4.326456 5.723577 4.786330 7.359630 4.540084 8.694520 6.478239 8.269411 12.708421 11.007568 10.374492 12.412288 0.000000 5.556673 8.147579 2.062154 3.813683 7.542563 10.324098 4.466292 5.685642 7.058271 7.005067 4.943046 5.339567 8.275551 7.601561 5.763735 9.666021 8.346005 3.320350 7.859527 10.533996 9.730796 8.902861 10.194978 1.098530 4.310943 4.995875 6.246653 5.773594 7.694852 3.974249 8.658619 5.620499 6.866606 11.575931 10.417874 8.852421 11.029656 1.817525 0.000000 4.884868 7.193500 2.130752 2.757268 6.912766 9.539451 4.165742 4.875512 6.128323 6.018343 4.277508 5.206856 7.768718 6.563909 5.023551 9.058288 7.516995 2.744259 7.608954 10.033309 8.846596 8.739168 9.891308 1.102649 4.358291 5.186404 6.179401 5.376078 6.673912 3.600495 7.547085 5.043853 6.759877 11.007881 9.425789 8.874098 10.788714 1.798266 1.817488 0.000000 C18H16N2O4 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 0 0 308.20359999999977 AuxInfo=1/0/N:12,24,23,22,20,19,10,11,14,15,21,7,8,9,16,13,17,18,6,5,4,3,1,2/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1/rA:40OOOO1N2N2CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2;s8;s8;s7;s5;s9s10;s9s11;s6s13;s2s5;s3s4s7;s13;s16;s6s17;s19;s20s22;s3;s7;s12;s12;s12;s10;s11;s14;s15;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4638388 0.0943181 0.0814731 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= 15576 NPrTT= 80752 LenC2= 12260 LenP2D= 38082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.61D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1104.12912453765 -1104.23525152016 -0.106126982508 -1104.30804867249 -0.072797152335 -1103.75769729159 0.550351380897 -1104.44015984041 -0.682462548815 -1104.47953342801 -0.039373587597 -1104.48873879703 -0.009205369022 -1104.48938052155 -0.000641724519 -1104.48943981707 -0.000059295519 -1104.48944836802 -0.000008550953 -1104.48950375510 -0.000055387081 -1104.48950806579 -0.000004310689 -1104.48950464303 0.000003422763 -1104.48950878050 -0.000004137473 -1104.48950892415 -0.000000143655 -1104.48950892744 -0.000000003290 -1104.48950892769 -0.000000000242 -1104.48950892772 -0.000000000031 -1104.48950892770 0.000000000019 -1104.48950893 19 1.099322887165e+03 -6.277658693039e+03 2.223473900411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 650000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 8.45D+02 1.45D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 2.28D+02 3.42D+00. 120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.21D+00 9.57D-02. 120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 7.10D-04 1.72D-03. 100 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.48D-07 4.77D-05. 18 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.34D-11 2.27D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.39D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 600 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.872 44.500 254.494 8.683 -23.487 116.952 612.954 102.310 551.380 10.419 -89.275 207.509 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4762.400S 2017-10-12T21:09:14.000+02:00 -18.82430 -18.82369 -18.79960 -18.77571 -14.02438 -14.01997 -10.03944 -10.01620 -9.98429 -9.97289 -9.96885 -9.96148 -9.96131 -9.95680 -9.95390 -9.92507 -9.92215 -9.91978 -9.91965 -9.91480 -9.91270 -9.91126 -9.91032 -9.90365 -1.02324 -1.00999 -0.97553 -0.94537 -0.90877 -0.84644 -0.78995 -0.78152 -0.73571 -0.70980 -0.69342 -0.68694 -0.67846 -0.66637 -0.62316 -0.60061 -0.59744 -0.56629 -0.55837 -0.55446 -0.51831 -0.50981 -0.50189 -0.48514 -0.47778 -0.47498 -0.44401 -0.43755 -0.43338 -0.42495 -0.41916 -0.41789 -0.40432 -0.40100 -0.39606 -0.39229 -0.38818 -0.38114 -0.37963 -0.37411 -0.35610 -0.35232 -0.34496 -0.34071 -0.33696 -0.33291 -0.32922 -0.32121 -0.31665 -0.30734 -0.30557 -0.28968 -0.27665 -0.27159 -0.25642 -0.24247 -0.23744 -0.23401 -0.22588 -0.21030 -0.18997 -0.10435 -0.06787 -0.06307 -0.04345 -0.03723 -0.02346 0.02605 0.02713 0.05511 0.06192 0.08284 0.09077 0.09827 0.10079 0.10774 0.11272 0.11561 0.12284 0.12706 0.13101 0.13268 0.14258 0.14314 0.14546 0.15005 0.15470 0.15932 0.16008 0.16799 0.17443 0.17708 0.18303 0.18620 0.20100 0.20436 0.21315 0.22369 0.22701 0.23454 0.23569 0.23961 0.24359 0.24484 0.24938 0.25809 0.26710 0.27197 0.27726 0.28337 0.28906 0.29379 0.29726 0.30120 0.30809 0.31577 0.31882 0.32650 0.32822 0.33188 0.33965 0.33986 0.34722 0.35173 0.35284 0.35552 0.36542 0.36643 0.37087 0.37463 0.38180 0.38706 0.39501 0.39687 0.39837 0.40205 0.40780 0.41326 0.42176 0.42940 0.43342 0.43531 0.44265 0.44852 0.46267 0.46319 0.46941 0.47766 0.48195 0.50156 0.51413 0.52576 0.52797 0.53670 0.54602 0.56879 0.58356 0.59562 0.60101 0.60818 0.61351 0.61653 0.64084 0.64327 0.65211 0.66250 0.67231 0.69472 0.70558 0.71327 0.72089 0.73280 0.76568 0.77418 0.80584 0.80902 0.81116 0.82585 0.83056 0.83927 0.84876 0.86715 0.87965 0.88745 0.90910 0.92074 0.92642 0.92727 0.93978 0.95117 0.95990 0.97674 0.98058 0.99833 1.01698 1.01918 1.02431 1.03691 1.05961 1.07331 1.08985 1.09485 1.10510 1.11755 1.12727 1.14056 1.16625 1.17829 1.20288 1.22899 1.25889 1.27569 1.29330 1.32697 1.33892 1.39313 1.44484 1.46877 1.50865 1.54298 1.67079 1.72005 1.74644 1.84511 22.26164 22.28409 22.38464 22.39901 22.49256 22.52804 22.53249 22.55123 22.56011 22.57341 22.59913 22.61846 22.62337 22.63815 22.65605 22.71298 22.75460 22.77951 31.52022 31.55458 41.49091 41.52288 41.54081 41.57495 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 39 40 O O O O N N C C 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 H -0.268220 -0.290905 -0.278305 -0.203808 -0.070434 0.001796 -0.092455 0.372959 0.323064 -0.365945 -0.346014 -0.717897 0.126827 -0.385178 -0.317359 0.064240 0.191936 0.240541 -0.339056 -0.308035 -0.428368 -0.210992 -0.226059 -0.506099 0.242712 0.218586 0.242820 0.252397 0.256974 0.264630 0.260402 0.313830 0.253121 0.260875 0.266592 0.233762 0.235641 0.245703 0.235892 0.249831 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.268220 -0.290905 -0.278305 -0.203808 -0.070434 0.001796 0.150257 0.372959 0.323064 -0.108971 -0.081384 -0.004095 0.126827 -0.124777 -0.003529 0.064240 0.191936 0.240541 -0.085934 -0.047161 -0.161776 0.022770 0.009582 0.225327 0.00000 -2.35773395e-01 1.56277347e+00 -6.68495101e-01 3.66871891e+02 4.45000301e+01 2.54493777e+02 8.68289661e+00 -2.34870625e+01 1.16951588e+02 -7.2717 -4.2448 -0.0003 -0.0001 0.0007 2.0205 15.0945 22.4979 26.3509 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0071 22.4168 26.3295 40.1279 50.4212 62.8948 83.9124 95.3734 121.6672 140.9823 171.3139 177.5409 200.0048 204.9399 220.0530 241.3675 274.3298 290.2845 305.7718 314.2340 368.5179 384.2170 412.9039 416.7353 421.7699 487.2203 487.6210 515.7296 518.7109 531.7054 537.5877 571.9532 607.9659 628.2390 653.7875 663.3388 685.7972 707.1215 714.6785 748.7128 763.4672 772.9010 789.2843 799.9185 820.8796 822.6665 837.6647 879.0555 891.7195 897.8417 901.5640 939.8896 954.2372 966.3407 967.0284 969.9706 995.5445 1001.6221 1013.7779 1029.3025 1079.3858 1101.2473 1106.1982 1112.6207 1113.6440 1142.5572 1144.7639 1148.2398 1156.7658 1185.7046 1191.2874 1209.3459 1238.0864 1266.0398 1284.5664 1299.9332 1319.5688 1326.5727 1347.5713 1370.5308 1379.7755 1389.7600 1408.6282 1420.6841 1423.1575 1452.3866 1454.4712 1461.3783 1463.2798 1473.7030 1474.6569 1483.9558 1522.0897 1554.3204 1589.7481 1613.9074 1616.0778 1662.3377 3002.5500 3007.6379 3017.3945 3104.3553 3111.3796 3117.3737 3135.8005 3150.0367 3151.7970 3153.7865 3158.2225 3159.4972 3164.1023 3174.6047 3179.7956 3206.7404 5.1627 5.5680 5.1000 6.4341 4.7665 4.0478 1.0796 5.0644 4.7434 4.6827 5.2948 4.5494 2.6648 5.0005 1.8499 2.1179 4.0652 6.1201 6.2900 4.5843 7.5196 5.0610 4.0030 5.6682 3.2534 4.7853 4.5630 2.9377 5.8177 6.9932 3.7951 7.5777 8.2619 6.9569 3.8909 3.4353 7.4900 6.0830 4.3227 5.7256 5.1518 1.3834 3.2589 3.6052 1.2714 6.3904 1.6063 1.5893 6.7139 1.4500 5.1202 3.7686 1.3377 5.4597 1.3792 1.3370 1.3238 2.8063 2.0490 2.2571 2.0703 3.0930 1.8706 1.3158 1.3300 2.3219 1.9982 1.4394 1.3085 1.4324 1.9401 3.6493 3.2032 1.9776 2.4763 1.4020 1.3152 1.4101 3.9223 2.8167 5.0389 1.2314 4.8896 1.2396 3.1391 1.0501 2.8240 1.0447 1.0528 1.0543 3.4818 2.5928 8.1747 6.9362 8.0639 6.3798 6.6114 9.2532 1.0351 1.0295 1.0850 1.0998 1.1048 1.1015 1.0859 1.0896 1.0927 1.1051 1.0902 1.0887 1.0957 1.1005 1.0975 1.0943 0.0007 0.0016 0.0021 0.0061 0.0071 0.0094 0.0045 0.0271 0.0414 0.0548 0.0916 0.0845 0.0628 0.1237 0.0528 0.0727 0.1803 0.3038 0.3465 0.2667 0.6017 0.4402 0.4021 0.5800 0.3410 0.6693 0.6392 0.4604 0.9223 1.1649 0.6462 1.4605 1.7992 1.6178 0.9799 0.8906 2.0755 1.7921 1.3008 1.8910 1.7692 0.4869 1.1962 1.3592 0.5048 2.5481 0.6641 0.7236 3.1454 0.6887 2.4521 1.9615 0.7177 3.0039 0.7599 0.7411 0.7730 1.6588 1.2407 1.4089 1.4212 2.2101 1.3486 0.9597 0.9718 1.7858 1.5428 1.1182 1.0316 1.1865 1.6222 3.1446 2.8929 1.8676 2.4075 1.3959 1.3493 1.4620 4.1965 3.1172 5.6521 1.4013 5.7163 1.4741 3.7460 1.3051 3.5198 1.3146 1.3282 1.3491 4.4611 3.3640 11.1584 9.8731 12.0074 9.7907 10.1735 15.0654 5.4979 5.4871 5.8202 6.2444 6.3016 6.3069 6.2913 6.3702 6.3952 6.4764 6.4070 6.4032 6.4629 6.5343 6.5383 6.6299 0.1221 0.1501 1.9639 0.0301 0.2567 0.2936 0.1750 0.2689 0.9167 1.1039 1.7717 4.9218 2.9810 1.9793 2.3614 1.4797 7.0495 5.0516 3.9113 5.6567 0.5915 0.6801 8.5535 8.2338 2.0732 0.8957 1.1104 14.8673 2.7531 4.1543 3.2490 0.4999 29.9851 2.2512 11.0302 1.6072 15.5338 4.2294 0.4312 15.7440 5.0959 77.8089 6.5247 10.4381 0.1387 6.7597 101.9245 1.8049 5.6914 20.7107 27.0856 28.1477 0.9976 18.3147 2.2156 5.0553 0.0051 28.5378 9.6438 50.3713 158.7407 95.4744 1.3305 50.5836 20.0851 11.2610 13.4319 10.0904 36.1993 122.9216 151.0100 274.3021 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