Gaussian 09 GINC-KIMIK2077 CBGUSER 000275948 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.1720999999999 0 1 AuxInfo=1/0/N:19,17,18,14,15,12,13,10,11,8,6,9,7,20,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4;s1s6;;s7;s7;s9s10;s9s11;s6;s6;s1s2s4;s14;s15;s17s18;s3s5s9;s8;s8;s10;s11;s12;s13;s14;s15;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7331.inp" -scrdir="/scratch/" chk=000275948.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 000275948 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 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 17 17 18 18 19 8 16 16 20 7 16 29 20 33 34 8 14 15 10 11 21 22 12 13 20 12 23 13 24 25 26 17 27 18 28 19 30 19 31 32 1.4675 1.384 1.2107 1.2189 1.4266 1.403 1.026 1.399 1.0028 1.0088 1.5008 1.4031 1.402 1.4122 1.4066 1.1073 1.1069 1.4014 1.404 1.4921 1.393 1.0874 1.3924 1.0962 1.0917 1.0942 1.3967 1.0943 1.398 1.0888 1.3991 1.0892 1.3986 1.0887 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 16 20 20 33 8 8 14 4 4 10 1 1 1 6 6 21 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 6 6 17 6 6 18 1 1 2 14 14 19 15 15 19 17 17 18 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 16 29 29 33 34 34 14 15 15 10 11 11 6 21 22 21 22 22 13 20 20 12 23 23 13 24 24 10 25 25 11 26 26 17 27 27 18 28 28 2 4 4 19 30 30 19 31 31 18 32 32 5 9 9 116.3783 124.8144 117.8492 117.3312 122.9933 119.3022 116.3939 119.8219 120.2617 119.9163 117.1186 122.2416 120.6397 109.605 109.0121 100.4594 112.8723 113.8616 110.2515 119.9645 121.6124 118.3848 119.2698 120.9476 119.7817 119.2715 120.6197 120.1074 120.373 120.1351 119.4876 120.4655 119.585 119.9484 119.9529 119.7532 120.2906 119.9057 120.2611 119.8329 124.3144 106.5726 129.1071 120.0995 119.8492 120.0514 120.1268 119.8783 119.9948 119.9966 119.998 120.0053 119.4532 124.668 115.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 8 8 16 16 29 29 7 7 29 29 33 33 34 34 14 14 14 15 15 15 8 8 15 15 8 8 14 14 4 4 11 11 4 4 10 10 13 13 20 20 12 12 20 20 12 12 13 13 7 7 23 23 7 7 24 24 6 6 27 27 6 6 28 28 14 14 30 30 15 15 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 8 16 16 7 7 7 7 16 16 16 16 20 20 20 20 8 8 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 21 22 2 4 10 11 10 11 1 2 1 2 3 9 3 9 1 21 22 1 21 22 17 27 17 27 18 28 18 28 12 23 12 23 13 24 13 24 10 25 10 25 11 26 11 26 3 5 3 5 9 25 9 25 9 26 9 26 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 32 84.4982 -39.4976 -155.3407 5.8163 -174.9989 -179.2327 0.8928 1.6175 -178.257 -177.1267 2.0055 2.027 -178.8407 -170.1763 10.0718 -3.7307 176.5175 -84.2269 37.4805 164.1639 95.8875 -142.4051 -15.7218 -179.4466 1.2057 0.4394 -178.9083 179.3381 -0.8651 -0.5474 179.2494 179.6489 -0.6884 -0.4744 179.1883 179.9598 0.3884 0.0896 -179.4819 1.1481 -178.105 178.8588 -0.3943 -1.5418 178.0938 -179.3258 0.3098 -132.0117 47.7256 45.734 -134.5287 -0.148 179.1099 -179.8147 -0.5568 0.9186 -178.7157 -179.5077 0.858 -0.0446 -179.9988 179.2995 -0.6547 0.2614 -179.8468 -179.5363 0.3555 -0.2423 179.8571 179.7118 -0.1888 0.1337 -179.9657 -179.758 0.1426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9014 LenP2D= 28826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.76D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00758 0.00839 0.01287 0.01359 0.01494 0.01545 0.01658 0.01682 0.01752 0.01802 0.01979 0.02027 0.02055 0.02069 0.02085 0.02089 0.02102 0.02103 0.02104 0.02107 0.02111 0.02112 0.02117 0.02119 0.02139 0.02185 0.04844 0.06703 0.07121 0.07464 0.12020 0.13993 0.14180 0.15524 0.15774 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16006 0.16024 0.16071 0.21870 0.21996 0.22003 0.22294 0.23016 0.23069 0.23326 0.23598 0.23959 0.24340 0.25097 0.25181 0.25780 0.26010 0.29959 0.32691 0.32890 0.32983 0.33137 0.33398 0.34334 0.34393 0.34645 0.34918 0.34947 0.34956 0.34990 0.35122 0.35389 0.38881 0.40866 0.41668 0.41805 0.41818 0.42437 0.43441 0.43877 0.44565 0.45351 0.45391 0.45647 0.45867 0.45881 0.46316 0.46459 0.47201 0.49448 0.52184 0.52357 0.82881 0.96234 RFO step: Lambda=-2.61776264D-08. 1 2 0.00052898 0.00000021 0.00000028 0.00000022 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 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 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 2.84498 2.65853 2.37363 2.40144 2.67818 2.62282 1.93251 2.62540 1.92190 1.92588 2.85876 2.68236 2.67944 2.68672 2.68670 2.08537 2.08081 2.68258 2.67973 2.84266 2.65708 2.07336 2.65642 2.06256 2.07181 2.06901 2.66880 2.07105 2.66960 2.07328 2.67387 2.07040 2.67295 2.07056 2.07091 2.01568 2.23247 2.05139 1.99932 2.15191 2.04913 2.07717 2.10136 2.10110 2.08073 2.04861 2.14873 2.08582 1.94550 1.87727 1.79488 1.95305 1.95576 1.92985 2.06593 2.16560 2.05154 2.10070 2.09151 2.09094 2.08282 2.08785 2.11251 2.10602 2.11470 2.06190 2.12496 2.05403 2.10419 2.09942 2.07998 2.10373 2.10374 2.08636 2.09309 2.17937 1.87629 2.22750 2.09728 2.09160 2.09430 2.09346 2.09472 2.09501 2.09174 2.09618 2.09526 2.10819 2.12972 2.04525 1.59197 -0.55506 -2.59277 0.07128 -3.07910 3.13993 0.00573 -0.00034 -3.13454 -3.11252 0.01997 0.02779 -3.12291 -3.01509 0.11999 0.01815 -3.12995 -1.53037 0.57273 2.75189 1.60998 -2.57010 -0.39094 3.13422 0.00397 -0.00615 -3.13640 -3.13578 0.00444 0.00459 -3.13838 3.13864 -0.01190 -0.01007 3.12258 3.13894 -0.00158 0.00489 -3.13563 0.01099 -3.09350 3.13523 0.03074 -0.01636 3.12118 3.14144 -0.00420 -2.88640 0.26179 0.23797 -2.89702 0.00200 3.10759 -3.13065 -0.02506 0.00848 -3.12895 -3.13420 0.01155 0.00417 -3.14130 3.13426 -0.01120 -0.00103 -3.13904 -3.14124 0.00393 -0.00055 3.13801 -3.13827 0.00029 -0.00102 -3.13958 3.13699 -0.00157 -0.00004 0.00000 -0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00003 0.00005 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00007 0.00003 0.00004 0.00001 0.00003 0.00002 0.00004 -0.00003 -0.00002 0.00006 -0.00005 -0.00001 0.00006 -0.00004 -0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00008 0.00006 -0.00013 -0.00017 -0.00012 0.00028 0.00031 0.00001 0.00003 0.00005 0.00007 0.00005 0.00008 0.00001 0.00004 -0.00078 -0.00060 -0.00016 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00007 0.00000 0.00009 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00008 0.00003 0.00006 -0.00003 -0.00006 -0.00001 -0.00004 -0.00007 -0.00021 0.00004 -0.00010 0.00009 0.00011 -0.00001 0.00001 -0.00035 -0.00053 -0.00024 -0.00042 0.00001 0.00015 -0.00002 0.00012 -0.00005 -0.00007 -0.00002 -0.00004 0.00002 0.00005 -0.00008 -0.00004 0.00002 0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00006 0.00001 -0.00003 -0.00005 0.00007 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00009 -0.00007 0.00000 0.00007 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00005 0.00005 -0.00004 0.00010 0.00003 -0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00005 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00005 -0.00035 -0.00036 -0.00036 0.00008 0.00005 0.00003 -0.00005 0.00011 0.00004 0.00010 0.00007 0.00002 -0.00001 -0.00039 -0.00044 -0.00016 -0.00021 -0.00010 -0.00002 -0.00011 -0.00012 -0.00004 -0.00013 -0.00002 -0.00009 0.00000 -0.00007 0.00006 0.00006 0.00003 0.00003 0.00001 0.00010 0.00008 0.00017 -0.00008 0.00007 -0.00015 -0.00001 -0.00007 -0.00010 -0.00007 -0.00011 0.00000 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-0.00006 0.00001 -0.00047 -0.00054 -0.00049 0.00036 0.00036 0.00004 -0.00002 0.00016 0.00011 0.00015 0.00015 0.00003 0.00003 -0.00116 -0.00104 -0.00032 -0.00020 -0.00010 -0.00001 -0.00009 -0.00016 -0.00006 -0.00014 -0.00004 -0.00002 0.00001 0.00003 0.00006 0.00004 0.00001 -0.00001 0.00006 0.00018 0.00011 0.00023 -0.00011 0.00001 -0.00016 -0.00004 -0.00014 -0.00031 -0.00003 -0.00020 0.00009 0.00010 -0.00001 -0.00001 -0.00061 -0.00073 -0.00050 -0.00062 0.00004 0.00021 -0.00007 0.00009 0.00006 0.00005 -0.00006 -0.00007 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 0.00000 0.00005 0.00001 -0.00004 0.00000 -0.00006 0.00001 0.00006 -0.00004 0.00001 2.84486 2.65855 2.37362 2.40139 2.67823 2.62277 1.93249 2.62536 1.92190 1.92585 2.85876 2.68236 2.67947 2.68675 2.68664 2.08539 2.08082 2.68262 2.67970 2.84272 2.65707 2.07335 2.65647 2.06259 2.07183 2.06900 2.66881 2.07105 2.66960 2.07328 2.67388 2.07040 2.67297 2.07056 2.07091 2.01574 2.23234 2.05142 1.99943 2.15192 2.04917 2.07718 2.10138 2.10107 2.08074 2.04867 2.14863 2.08586 1.94552 1.87733 1.79486 1.95306 1.95575 1.92979 2.06593 2.16567 2.05147 2.10066 2.09154 2.09095 2.08281 2.08784 2.11253 2.10604 2.11476 2.06182 2.12495 2.05407 2.10416 2.09941 2.08000 2.10372 2.10373 2.08637 2.09308 2.17931 1.87630 2.22754 2.09728 2.09159 2.09430 2.09346 2.09471 2.09501 2.09174 2.09618 2.09527 2.10825 2.12966 2.04526 1.59149 -0.55560 -2.59326 0.07164 -3.07874 3.13996 0.00571 -0.00018 -3.13443 -3.11237 0.02012 0.02781 -3.12288 -3.01625 0.11895 0.01783 -3.13015 -1.53048 0.57272 2.75180 1.60983 -2.57016 -0.39108 3.13418 0.00394 -0.00614 -3.13638 -3.13572 0.00448 0.00460 -3.13839 3.13870 -0.01172 -0.00996 3.12280 3.13883 -0.00157 0.00473 -3.13568 0.01084 -3.09381 3.13520 0.03054 -0.01627 3.12128 3.14143 -0.00421 -2.88701 0.26106 0.23748 -2.89764 0.00204 3.10780 -3.13072 -0.02497 0.00854 -3.12890 -3.13426 0.01149 0.00415 -3.14130 3.13423 -0.01122 -0.00105 -3.13901 -3.14124 0.00398 -0.00054 3.13797 -3.13827 0.00023 -0.00101 -3.13951 3.13695 -0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.002182 0.000529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.376207e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 17 17 18 18 19 8 16 16 20 7 16 29 20 33 34 8 14 15 10 11 21 22 12 13 20 12 23 13 24 25 26 17 27 18 28 19 30 19 31 32 1.5055 1.4068 1.2561 1.2708 1.4172 1.3879 1.0226 1.3893 1.017 1.0191 1.5128 1.4194 1.4179 1.4218 1.4217 1.1035 1.1011 1.4196 1.4181 1.5043 1.4061 1.0972 1.4057 1.0915 1.0964 1.0949 1.4123 1.096 1.4127 1.0971 1.4149 1.0956 1.4145 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 7 7 16 20 20 33 8 8 14 4 4 10 1 1 1 6 6 21 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 6 6 17 6 6 18 1 1 2 14 14 19 15 15 19 17 17 18 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 16 29 29 33 34 34 14 15 15 10 11 11 6 21 22 21 22 22 13 20 20 12 23 23 13 24 24 10 25 25 11 26 26 17 27 27 18 28 28 2 4 4 19 30 30 19 31 31 18 32 32 5 9 9 115.4902 127.9113 117.5358 114.5528 123.2953 117.4064 119.0128 120.3989 120.384 119.217 117.377 123.1133 119.5084 111.4692 107.5596 102.8389 111.9015 112.0568 110.5723 118.369 124.0796 117.5443 120.3615 119.8345 119.802 119.3369 119.625 121.038 120.6661 121.1631 118.1379 121.751 117.6875 120.5611 120.2878 119.1738 120.5351 120.5351 119.5397 119.9251 124.8684 107.5032 127.6261 120.1652 119.8399 119.9946 119.9462 120.0185 120.0351 119.8479 120.1022 120.0497 120.7906 122.0239 117.1844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 8 8 16 16 29 29 7 7 29 29 33 33 34 34 14 14 14 15 15 15 8 8 15 15 8 8 14 14 4 4 11 11 4 4 10 10 13 13 20 20 12 12 20 20 12 12 13 13 7 7 23 23 7 7 24 24 6 6 27 27 6 6 28 28 14 14 30 30 15 15 31 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 8 16 16 7 7 7 7 16 16 16 16 20 20 20 20 8 8 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 21 22 2 4 10 11 10 11 1 2 1 2 3 9 3 9 1 21 22 1 21 22 17 27 17 27 18 28 18 28 12 23 12 23 13 24 13 24 10 25 10 25 11 26 11 26 3 5 3 5 9 25 9 25 9 26 9 26 19 30 19 30 19 31 19 31 18 32 18 32 17 32 17 91.2129 -31.8026 -148.5549 4.0841 -176.4194 179.9046 0.3282 -0.0195 -179.5959 -178.334 1.1444 1.592 -178.9296 -172.7521 6.8748 1.0401 -179.333 -87.6839 32.8151 157.6716 92.2451 -147.2559 -22.3993 179.5776 0.2272 -0.3523 -179.7027 -179.6669 0.2543 0.263 -179.8158 179.8305 -0.682 -0.5771 178.9104 179.8478 -0.0907 0.28 -179.6585 0.6295 -177.2445 179.6355 1.7615 -0.9376 178.8306 179.991 -0.2408 -165.3787 14.9994 13.6349 -165.9871 0.1147 178.0518 -179.3729 -1.4359 0.486 -179.2756 -179.5764 0.662 0.2387 -179.983 179.5801 -0.6415 -0.059 -179.8537 -179.98 0.2253 -0.0313 179.7946 -179.8094 0.0166 -0.0584 -179.8845 179.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:19,17,18,14,15,12,13,10,11,8,6,9,7,20,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4;s1s6;;s7;s7;s9s10;s9s11;s6;s6;s1s2s4;s14;s15;s17s18;s3s5s9;s8;s8;s10;s11;s12;s13;s14;s15;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295777 0.000000 8.546955 7.145053 0.000000 2.234170 2.361627 6.466858 0.000000 8.661717 7.605017 2.262759 6.461907 0.000000 2.425669 3.305124 10.195016 4.257860 10.225040 0.000000 3.613637 2.990384 5.058297 1.426574 5.076759 5.471553 0.000000 1.467483 2.739148 9.663514 3.604702 9.898913 1.500801 4.899990 0.000000 6.386867 5.280712 2.404379 4.217771 2.450666 8.078700 2.792205 7.600656 0.000000 4.628443 4.380840 4.741578 2.422035 4.347876 6.578982 1.412243 6.025558 2.424616 0.000000 4.316995 2.873199 4.342016 2.480888 4.780417 5.863100 1.406633 5.355061 2.427486 2.449050 0.000000 5.934661 5.344767 3.543644 3.701636 3.006313 7.800349 2.420465 7.286245 1.401441 1.393023 2.810220 0.000000 5.695752 4.208028 2.990158 3.738523 3.600661 7.212453 2.415133 6.745821 1.404036 2.807198 1.392440 2.429179 0.000000 3.208661 3.102038 9.790547 4.508379 9.851240 1.403081 5.460648 2.513053 7.798944 6.661858 5.558968 7.730919 6.813190 0.000000 3.318043 4.630647 11.308761 5.174861 11.144822 1.401994 6.452501 2.517683 9.095822 7.399588 7.013872 8.672562 8.349676 2.428241 0.000000 1.383988 1.210750 7.271167 1.403000 7.494540 3.144387 2.507767 2.423560 5.177380 3.747911 2.978297 4.922699 4.368744 3.359970 4.274704 0.000000 4.449983 4.338536 10.573151 5.583493 10.455189 2.424145 6.435779 3.796787 8.597174 7.549111 6.501615 8.550796 7.652479 1.396743 2.799699 4.589439 0.000000 4.530629 5.534215 11.991410 6.134831 11.681398 2.423688 7.296229 3.800430 9.788171 8.208072 7.781139 9.410924 9.046235 2.798777 1.397970 5.295790 2.422796 0.000000 4.993358 5.416231 11.653130 6.313049 11.360301 2.798938 7.290686 4.299699 9.562256 8.277681 7.557427 9.356990 8.734570 2.422477 2.423412 5.427420 1.399092 1.398559 0.000000 7.870276 6.648114 1.218910 5.709588 1.399036 9.510125 4.283681 9.058461 1.492070 3.801653 3.776646 2.526349 2.487851 9.145818 10.539910 6.637736 9.878132 11.180348 10.876153 0.000000 2.106723 2.442704 9.469821 3.905329 9.947384 2.184104 5.032971 1.107285 7.583481 6.282577 5.230470 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4.877038 2.425498 4.351510 6.722249 1.421752 6.068022 2.455243 0.000000 4.404093 2.954016 4.254998 2.496275 4.924684 6.092065 1.421740 5.466273 2.466751 2.456415 0.000000 5.970370 5.423647 3.719798 3.723032 2.951858 7.984394 2.453423 7.360383 1.419559 1.406066 2.832864 0.000000 5.788615 4.310143 2.853012 3.760529 3.732821 7.462470 2.440440 6.871785 1.418055 2.810780 1.405715 2.437004 0.000000 3.326121 3.365417 9.949006 4.717321 10.477530 1.419443 5.721496 2.544898 8.172139 6.911168 5.899862 8.033790 7.186674 0.000000 3.365571 4.807650 11.424117 5.306511 11.573901 1.417899 6.606201 2.543384 9.338654 7.531864 7.242820 8.843982 8.598527 2.447459 0.000000 1.406835 1.256071 7.291505 1.387939 7.664858 3.281843 2.520350 2.463473 5.264910 3.755896 3.048241 4.963867 4.449399 3.578355 4.402909 0.000000 4.569891 4.633871 10.768680 5.825344 11.234628 2.455883 6.746731 3.842639 9.046320 7.851192 6.904028 8.918203 8.102186 1.412266 2.823882 4.829077 0.000000 4.601052 5.769425 12.146969 6.314445 12.265953 2.457947 7.514136 3.843697 10.114936 8.405235 8.084220 9.656940 9.379586 2.828589 1.412691 5.470602 2.448465 0.000000 5.095675 5.698941 11.844102 6.540321 12.107531 2.839163 7.577226 4.351941 9.981730 8.550994 7.935288 9.691711 9.156468 2.450476 2.447725 5.648854 1.414950 1.414465 0.000000 7.972128 6.765996 1.270787 5.767776 1.389302 9.769697 4.351121 9.195225 1.504271 3.860934 3.812916 2.582847 2.499317 9.529561 10.797344 6.733564 10.345983 11.526712 11.318202 0.000000 2.118200 2.390018 9.449254 3.873212 10.093518 2.179846 5.014483 1.103531 7.644869 6.264237 5.264692 7.460334 6.644577 2.724702 3.410153 2.533993 4.109825 4.594737 4.874393 9.060756 0.000000 2.053221 3.740043 10.504513 4.276174 10.813610 2.179921 5.640596 1.101116 8.455582 6.636684 6.283073 7.976188 7.681856 3.441735 2.686494 3.261963 4.615696 4.085239 4.873913 9.938570 1.812235 0.000000 4.592290 4.927500 5.844951 2.637227 5.017316 6.741320 2.185696 6.088490 3.446735 1.097175 3.450968 2.171237 3.907873 7.115334 7.374817 4.023096 8.031297 8.264538 8.566067 4.750432 6.451193 6.518839 0.000000 4.166509 2.238487 4.907526 2.745859 5.878792 5.573762 2.178712 4.973650 3.457388 3.444262 1.091462 3.924309 2.179335 5.252171 6.836206 2.760899 6.294349 7.668291 7.433351 4.678585 4.602143 5.863332 4.351287 0.000000 6.779155 6.449427 4.087882 4.577325 2.684351 8.839877 3.433516 8.220179 2.197246 2.152440 3.928396 1.096357 3.443067 8.958795 9.603496 5.890490 9.806296 10.401050 10.495954 2.846689 8.394920 8.766462 2.468564 5.019717 0.000000 6.536146 4.763656 2.485138 4.665642 4.007977 8.028747 3.439763 7.475742 2.156953 3.905329 2.177131 3.418817 1.094874 7.606861 9.239220 5.147565 8.483615 9.975801 9.634694 2.647596 7.118551 8.334342 5.002332 2.525212 4.338209 0.000000 3.372274 2.658013 9.183446 4.430087 9.907211 2.175445 5.266126 2.741342 7.562133 6.561908 5.213477 7.587234 6.462869 1.095953 3.437393 3.224333 2.183656 3.924496 3.446738 8.869983 2.526534 3.769896 6.922915 4.440638 8.577229 6.777536 0.000000 3.451280 5.295855 11.851236 5.496460 11.885020 2.179006 6.870782 2.746435 9.674256 7.688657 7.655983 9.055260 9.024836 3.441259 1.097134 4.706702 3.921015 2.178485 3.441682 11.161622 3.725739 2.458000 7.399626 7.334261 9.746375 9.739480 4.341885 0.000000 2.273765 3.218729 7.143095 1.022638 6.903637 4.506313 2.096276 3.776387 4.794023 2.568533 3.392823 3.971170 4.536493 5.067007 5.182775 2.037583 6.116272 6.215014 6.627094 6.285385 4.240303 4.203721 2.331267 3.755856 4.637151 5.516306 4.984089 5.201924 0.000000 5.374377 5.012338 10.706254 6.361897 11.292905 3.446989 7.109631 4.719238 9.168213 8.237358 7.078306 9.184513 8.168733 2.175925 3.919488 5.398018 1.095610 3.441613 2.180005 10.375183 4.817969 5.572684 8.528528 6.414800 10.099755 8.430411 2.514264 5.016621 6.767763 0.000000 5.421208 6.789637 13.065871 7.142753 13.060614 3.449320 8.365620 4.720301 10.973748 9.157155 9.028627 10.427359 10.314411 3.924273 2.178296 6.393037 3.442040 1.095692 2.180071 12.390032 5.540923 4.780455 8.915795 8.672712 11.106573 10.953918 5.020180 2.508170 6.925824 4.347916 0.000000 6.156543 6.682908 12.561705 7.494422 12.794519 3.935042 8.465412 5.447820 10.754207 9.392933 8.790316 10.483641 9.951408 3.443329 3.441074 6.662276 2.181385 2.180384 1.095879 12.043054 5.950360 5.949935 9.406758 8.301134 11.263076 10.397030 4.353145 4.347203 7.573273 2.512297 2.511654 0.000000 8.580111 7.883956 3.241263 6.337108 1.017028 10.455011 5.038054 9.953520 2.682704 4.006411 5.056552 2.660323 4.058161 10.360687 11.275776 7.544896 11.086783 11.948876 11.860469 2.125043 10.040491 10.607262 4.492671 6.083006 2.097452 4.551425 9.886383 11.535963 6.548343 11.206982 12.683599 12.534409 0.000000 9.799806 8.766680 2.515944 7.554053 1.019134 11.623610 6.165500 11.093650 3.392723 5.367591 5.819951 3.965761 4.549134 11.402328 12.561199 8.635934 12.135681 13.232904 13.033105 2.066944 11.036560 11.802406 6.021749 6.722813 3.642927 4.643649 10.801253 12.890222 7.919557 12.145540 14.034060 13.697110 1.754532 0.000000 0.9482170 0.1083981 0.1060979 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 8881 LenP2D= 28337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.74D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.649654549421 -913.542133354152 0.107521195269 -913.888150957794 -0.346017603642 -913.949968220512 -0.061817262718 -914.035104138713 -0.085135918202 -914.039518606746 -0.004414468032 -914.040223526575 -0.000704919829 -914.040309360663 -0.000085834088 -914.040332469987 -0.000023109324 -914.040337959047 -0.000005489060 -914.040337778679 0.000000180369 -914.040338353424 -0.000000574746 -914.040338434889 -0.000000081464 -914.040338455560 -0.000000020671 -914.040338457359 -0.000000001799 -914.040338457443 -0.000000000085 -914.040338457473 -0.000000000030 -914.040338457 17 9.105587835892e+02 -4.896958377122e+03 1.690534267940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.17747937e+00 -1.71237663e+00 -9.50669269e-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 8 8 8 7 7 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 -0.005650410 -0.006499690 -0.016122186 -0.002150298 0.031374919 0.057348101 -0.031650102 0.058159797 0.026550317 -0.003940996 0.004746163 0.010333724 0.005535517 0.001690412 -0.002939831 0.000141733 0.010463270 -0.005712290 0.016524926 -0.002486411 -0.012758851 0.005631361 0.008434240 -0.008153534 -0.008082561 -0.000376471 0.006097457 0.002615105 0.001341923 -0.000419979 0.008262480 0.009386499 0.009335066 -0.005079328 -0.008388781 -0.004231487 -0.003792718 0.004043859 0.005329997 -0.006530787 0.006005831 0.008048980 0.001921333 -0.000252539 -0.005187195 -0.012994239 -0.034735672 -0.057920566 -0.002375933 -0.001677976 0.009504895 0.007074511 -0.006539182 -0.005328188 0.005575135 -0.007145835 0.005993435 0.015602644 -0.053180313 -0.018517098 0.000703028 -0.001909627 -0.000130645 0.004997442 0.000851510 0.006180277 0.002765417 -0.001793363 -0.005373200 -0.001773596 -0.002897015 -0.002982646 -0.002223226 -0.001304278 -0.001129470 -0.000922164 -0.000128851 0.000068067 0.000577419 0.000976487 -0.000362777 0.000746085 0.001566632 -0.005107325 0.002287931 0.003244040 0.004265771 -0.000683388 -0.000432256 0.004335262 0.003535339 -0.002771763 -0.001886368 0.002683451 -0.003127304 0.002538607 0.010980054 -0.010141027 -0.004914596 -0.010311168 0.003502771 0.003248277 0.058159797 0.014166907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -914.056046595056 -914.056068212534 -0.000021617479 -914.056068128798 0.000000083736 -914.056068274218 -0.000000145420 -914.056068307168 -0.000000032950 -914.056068309578 -0.000000002411 -914.056068309745 -0.000000000167 -914.056068309793 -0.000000000048 -914.056068309797 -0.000000000004 -914.056068310 9 9.096247075843e+02 -4.850185193745e+03 1.667707450638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.85550 0.83642 0.91393 0.19152 0.19801 0.06255 1.17441 0.81407 0.75493 0.54480 0.84383 0.82693 0.93476 0.13296 0.15306 0.20686 1.17450 0.81431 0.80093 0.14040 0.82569 0.81655 0.82840 0.08942 0.13184 0.09316 1.17442 0.81415 0.75633 0.52174 0.83813 0.82539 0.93988 0.08509 0.11616 0.15570 1.17442 0.81416 0.75594 0.52107 0.85343 0.83533 0.91532 0.18247 0.17902 -0.00573 1.17443 0.81417 0.75722 0.53183 0.84660 0.83449 0.91681 0.15362 0.18232 0.02016 1.17456 0.81403 0.79257 0.23369 0.88140 0.79833 0.79843 0.14538 0.08904 0.12757 0.50796 0.24504 0.51497 0.25953 0.51516 0.25909 0.50631 0.19139 0.51794 0.27174 0.50862 0.21372 0.51184 0.21917 0.51584 0.25140 0.48947 0.17786 0.51553 0.25413 0.51588 0.25593 0.51566 0.25335 0.49492 0.19101 0.48802 0.17630 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 O O O N N 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 -0.300049 -0.278046 -0.277341 -0.456645 -0.637591 0.473365 0.492591 -0.478513 0.316793 -0.465589 -0.353220 -0.322979 -0.368404 -0.365673 -0.386611 0.284795 -0.226996 -0.225427 -0.231661 0.144989 0.246994 0.225503 0.225747 0.302294 0.210318 0.277668 0.268998 0.232763 0.332669 0.230336 0.228183 0.230991 0.314076 0.335674 0.00000 9.38073503e-01 -1.63544046e+00 -1.64337409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3843 -4.1569 -4.1770 6.3571 -108.1176 -111.9518 -112.2456 17.5894 13.7854 -0.3405 2.6541 -1.1801 -1.4739 17.5894 13.7854 -0.3405 22.0857 2.4327 -29.1536 -24.7801 -170.0827 -97.8240 49.3852 -5.8361 -13.2249 -8.3055 -10821.1712 -686.4858 -928.8378 489.8737 654.4654 -54.6866 30.4183 370.5416 36.9550 -1773.5927 -2165.1488 -261.9753 -109.1944 96.7585 -26.9896 0 -914.0560683 4.941E-9 1.625E-5 1.9732287,-0.8773926,-1.0958361,13.0772967,10.2491223,-0.2531835 C01 [X(C15H14N2O3)] 0.9380735 -1.6354405 -1.6433741 @ 0.000033539 0.000022750 0.000011339 0.000002321 -0.000002906 -0.000004518 0.000018813 -0.000009554 -0.000037812 0.000062297 0.000007729 -0.000015389 -0.000007008 0.000011170 0.000012530 -0.000002775 0.000003501 0.000004199 -0.000032893 0.000018439 0.000039173 -0.000027123 -0.000028212 -0.000007925 0.000010892 0.000016133 0.000003106 -0.000011760 -0.000013132 -0.000020582 0.000041240 -0.000014269 -0.000026970 0.000012710 0.000003948 -0.000006625 -0.000039027 -0.000008028 0.000013779 -0.000006365 0.000008245 -0.000006832 0.000003328 -0.000003650 -0.000014597 -0.000050954 -0.000010620 0.000010499 0.000000515 -0.000001089 0.000007123 -0.000000524 -0.000004694 -0.000006503 0.000003287 -0.000009238 0.000001198 -0.000030503 0.000005969 0.000056414 0.000001490 0.000005779 -0.000002308 -0.000002003 0.000002735 -0.000004396 -0.000001256 -0.000001117 0.000005841 0.000011615 0.000007868 0.000001756 -0.000001787 -0.000004348 0.000000837 0.000006697 0.000000131 -0.000002188 0.000000729 -0.000002642 0.000001097 -0.000000510 -0.000001909 0.000000076 -0.000010265 0.000000958 0.000003222 0.000000663 -0.000001400 -0.000002051 0.000000386 -0.000001198 -0.000003583 0.000000734 0.000000067 -0.000002505 -0.000000256 0.000004820 -0.000008477 0.000013753 -0.000002235 0.000001071 256.1720999999999 AuxInfo=1/0/N:19,17,18,14,15,12,13,10,11,8,6,9,7,20,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4;s1s6;;s7;s7;s9s10;s9s11;s6;s6;s1s2s4;s14;s15;s17s18;s3s5s9;s8;s8;s10;s11;s12;s13;s14;s15;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000275948 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:19,17,18,14,15,12,13,10,11,8,6,9,7,20,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4;s1s6;;s7;s7;s9s10;s9s11;s6;s6;s1s2s4;s14;s15;s17s18;s3s5s9;s8;s8;s10;s11;s12;s13;s14;s15;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8030.inp" -scrdir="/scratch/" chk=000275948-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 000275948 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 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 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| 0.000123 0.000040 0.070778 0.029573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.581725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1358.7969838709 228 536 228 71 71 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 34 34 34 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 0 256.1720999999999 AuxInfo=1/0/N:19,17,18,14,15,12,13,10,11,8,6,9,7,20,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4;s1s6;;s7;s7;s9s10;s9s11;s6;s6;s1s2s4;s14;s15;s17s18;s3s5s9;s8;s8;s10;s11;s12;s13;s14;s15;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361645 0.000000 8.610520 7.116633 0.000000 2.253906 2.373340 6.500349 0.000000 8.804562 7.852811 2.313567 6.555157 0.000000 2.494433 3.477302 10.301457 4.390700 10.653513 0.000000 3.638948 3.028168 5.102335 1.417230 5.177670 5.630122 0.000000 1.505500 2.793477 9.717570 3.647071 10.116730 1.512789 4.952780 0.000000 6.477430 5.397003 2.430038 4.264571 2.470334 8.327457 2.848726 7.728002 0.000000 4.634870 4.425527 4.877038 2.425498 4.351511 6.722248 1.421752 6.068021 2.455243 0.000000 4.404093 2.954016 4.254998 2.496275 4.924683 6.092065 1.421739 5.466273 2.466751 2.456413 0.000000 5.970370 5.423646 3.719798 3.723032 2.951858 7.984394 2.453423 7.360383 1.419560 1.406066 2.832863 0.000000 5.788615 4.310142 2.853012 3.760529 3.732822 7.462469 2.440440 6.871784 1.418055 2.810780 1.405715 2.437004 0.000000 3.326121 3.365417 9.949007 4.717322 10.477530 1.419442 5.721495 2.544897 8.172139 6.911167 5.899862 8.033790 7.186674 0.000000 3.365571 4.807650 11.424117 5.306511 11.573901 1.417898 6.606200 2.543384 9.338654 7.531863 7.242819 8.843981 8.598526 2.447458 0.000000 1.406836 1.256071 7.291505 1.387939 7.664857 3.281843 2.520350 2.463473 5.264909 3.755895 3.048241 4.963866 4.449398 3.578356 4.402909 0.000000 4.569891 4.633871 10.768680 5.825345 11.234628 2.455883 6.746731 3.842639 9.046320 7.851192 6.904028 8.918203 8.102186 1.412266 2.823882 4.829078 0.000000 4.601052 5.769426 12.146969 6.314445 12.265953 2.457947 7.514136 3.843697 10.114936 8.405235 8.084220 9.656940 9.379586 2.828589 1.412691 5.470603 2.448466 0.000000 5.095675 5.698942 11.844102 6.540321 12.107531 2.839163 7.577226 4.351941 9.981730 8.550993 7.935288 9.691711 9.156468 2.450476 2.447724 5.648854 1.414951 1.414465 0.000000 7.972128 6.765996 1.270787 5.767776 1.389302 9.769697 4.351121 9.195225 1.504272 3.860935 3.812917 2.582848 2.499318 9.529562 10.797344 6.733564 10.345984 11.526712 11.318203 0.000000 2.118200 2.390018 9.449254 3.873212 10.093518 2.179846 5.014483 1.103530 7.644869 6.264236 5.264692 7.460334 6.644576 2.724702 3.410152 2.533993 4.109825 4.594737 4.874392 9.060756 0.000000 2.053220 3.740042 10.504512 4.276174 10.813609 2.179921 5.640595 1.101116 8.455582 6.636683 6.283072 7.976187 7.681855 3.441734 2.686494 3.261963 4.615696 4.085238 4.873912 9.938569 1.812235 0.000000 4.592291 4.927499 5.844951 2.637227 5.017316 6.741320 2.185696 6.088489 3.446735 1.097175 3.450967 2.171236 3.907872 7.115334 7.374817 4.023095 8.031297 8.264539 8.566067 4.750432 6.451192 6.518838 0.000000 4.166509 2.238487 4.907526 2.745859 5.878792 5.573762 2.178712 4.973650 3.457388 3.444262 1.091463 3.924309 2.179335 5.252171 6.836206 2.760899 6.294348 7.668291 7.433351 4.678586 4.602143 5.863331 4.351287 0.000000 6.779155 6.449427 4.087882 4.577324 2.684351 8.839876 3.433516 8.220179 2.197245 2.152440 3.928395 1.096356 3.443067 8.958794 9.603495 5.890490 9.806295 10.401050 10.495954 2.846689 8.394919 8.766461 2.468564 5.019717 0.000000 6.536146 4.763655 2.485138 4.665642 4.007977 8.028747 3.439762 7.475741 2.156953 3.905328 2.177131 3.418817 1.094874 7.606861 9.239219 5.147565 8.483614 9.975802 9.634694 2.647596 7.118551 8.334342 5.002331 2.525212 4.338209 0.000000 3.372274 2.658014 9.183446 4.430088 9.907211 2.175445 5.266125 2.741342 7.562132 6.561908 5.213477 7.587234 6.462869 1.095953 3.437392 3.224333 2.183655 3.924496 3.446738 8.869984 2.526534 3.769895 6.922914 4.440638 8.577228 6.777536 0.000000 3.451280 5.295856 11.851237 5.496460 11.885020 2.179006 6.870782 2.746435 9.674256 7.688657 7.655984 9.055260 9.024836 3.441258 1.097134 4.706703 3.921015 2.178484 3.441681 11.161623 3.725740 2.458000 7.399626 7.334261 9.746376 9.739480 4.341885 0.000000 2.273765 3.218729 7.143095 1.022638 6.903637 4.506313 2.096277 3.776387 4.794023 2.568533 3.392823 3.971170 4.536492 5.067006 5.182775 2.037582 6.116272 6.215014 6.627093 6.285386 4.240302 4.203720 2.331267 3.755856 4.637151 5.516306 4.984089 5.201924 0.000000 5.374377 5.012338 10.706253 6.361897 11.292905 3.446989 7.109630 4.719238 9.168212 8.237357 7.078305 9.184513 8.168733 2.175926 3.919488 5.398018 1.095609 3.441614 2.180006 10.375183 4.817969 5.572684 8.528527 6.414799 10.099754 8.430410 2.514264 5.016621 6.767762 0.000000 5.421207 6.789637 13.065871 7.142753 13.060614 3.449320 8.365620 4.720302 10.973748 9.157154 9.028626 10.427358 10.314410 3.924273 2.178296 6.393038 3.442040 1.095692 2.180071 12.390032 5.540924 4.780455 8.915794 8.672711 11.106572 10.953918 5.020180 2.508170 6.925823 4.347916 0.000000 6.156543 6.682908 12.561705 7.494422 12.794519 3.935042 8.465412 5.447821 10.754207 9.392933 8.790316 10.483641 9.951408 3.443330 3.441074 6.662277 2.181385 2.180384 1.095880 12.043055 5.950360 5.949935 9.406758 8.301134 11.263076 10.397029 4.353145 4.347202 7.573273 2.512298 2.511655 0.000000 8.580112 7.883956 3.241264 6.337109 1.017028 10.455012 5.038055 9.953520 2.682705 4.006413 5.056552 2.660324 4.058162 10.360688 11.275776 7.544897 11.086784 11.948876 11.860470 2.125043 10.040492 10.607262 4.492672 6.083006 2.097452 4.551425 9.886384 11.535964 6.548344 11.206982 12.683600 12.534410 0.000000 9.799807 8.766680 2.515944 7.554053 1.019135 11.623611 6.165501 11.093650 3.392723 5.367592 5.819951 3.965762 4.549135 11.402329 12.561199 8.635934 12.135681 13.232905 13.033106 2.066944 11.036560 11.802406 6.021749 6.722813 3.642928 4.643649 10.801254 12.890223 7.919557 12.145540 14.034061 13.697110 1.754533 0.000000 C15H14N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:19,17,18,14,15,12,13,10,11,8,6,9,7,20,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:34OO1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s4;s1s6;;s7;s7;s9s10;s9s11;s6;s6;s1s2s4;s14;s15;s17s18;s3s5s9;s8;s8;s10;s11;s12;s13;s14;s15;s4;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9482171 0.1083981 0.1060979 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= 11026 NPrTT= 57078 LenC2= 8881 LenP2D= 28337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.74D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -913.666360150711 -913.432414189794 0.233945960917 -913.891249582017 -0.458835392224 -913.950260146888 -0.059010564871 -914.040688174239 -0.090428027352 -914.054094932173 -0.013406757934 -914.055736555677 -0.001641623504 -914.055907208551 -0.000170652874 -914.055955247897 -0.000048039346 -914.056072209620 -0.000116961724 -914.056071114878 0.000001094742 -914.056072747023 -0.000001632145 -914.056072722137 0.000000024886 -914.056072786640 -0.000000064503 -914.056072793107 -0.000000006467 -914.056072793248 -0.000000000141 -914.056072793285 -0.000000000037 -914.056072793302 -0.000000000017 -914.056072793 18 9.096247678559e+02 -4.850185718233e+03 1.667707893713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 402653184 MDV= 61700832 LenX= 61700832 LenY= 61648407 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789284. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.36D+02 1.59D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.21D+02 2.49D+00. 102 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 5.27D-01 7.00D-02. 102 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.16D-04 2.39D-03. 82 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 6.38D-08 2.44D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 5.72D-12 1.91D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.46D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 505 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.281 -17.064 158.003 5.210 -21.674 138.619 440.609 -51.087 334.667 22.818 -85.953 288.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2759.400S 2018-03-19T19:55:01.000+01:00 -18.80960 -18.76242 -18.72753 -14.05863 -14.02031 -10.06062 -10.00369 -9.97189 -9.96375 -9.92683 -9.92387 -9.92279 -9.92188 -9.91511 -9.91468 -9.91415 -9.91249 -9.91220 -9.91043 -9.90984 -1.01846 -0.94003 -0.93793 -0.88511 -0.82493 -0.78774 -0.78329 -0.71717 -0.69629 -0.69043 -0.68125 -0.64287 -0.60232 -0.57991 -0.55463 -0.55066 -0.53361 -0.52769 -0.50609 -0.50115 -0.47960 -0.46669 -0.45006 -0.43147 -0.42331 -0.41233 -0.41025 -0.40327 -0.39957 -0.38687 -0.38138 -0.38120 -0.37017 -0.36752 -0.36017 -0.34081 -0.33523 -0.33305 -0.31779 -0.31766 -0.31220 -0.30217 -0.28324 -0.26068 -0.24236 -0.24019 -0.23327 -0.23126 -0.22586 -0.20814 -0.19965 -0.07471 -0.05509 -0.04948 -0.04481 -0.02031 0.02509 0.04482 0.04897 0.05671 0.08962 0.09161 0.09662 0.09845 0.10343 0.11040 0.12442 0.13045 0.13318 0.14848 0.14958 0.15320 0.15550 0.16368 0.17444 0.17921 0.18067 0.19512 0.20412 0.20859 0.21668 0.22172 0.23435 0.24804 0.25123 0.25732 0.26732 0.26940 0.27379 0.28082 0.28331 0.28749 0.29388 0.30632 0.30891 0.31576 0.32775 0.32925 0.33744 0.34035 0.34395 0.35137 0.35560 0.36306 0.36912 0.37112 0.37797 0.38050 0.38465 0.39390 0.39630 0.40009 0.40108 0.41459 0.41513 0.42485 0.42668 0.42958 0.43423 0.44469 0.45220 0.46431 0.47191 0.48642 0.49558 0.49709 0.51546 0.51947 0.52454 0.53753 0.55877 0.58778 0.61102 0.61128 0.61635 0.61806 0.62277 0.63812 0.65115 0.65770 0.67812 0.68134 0.71786 0.72626 0.74497 0.76548 0.77610 0.78511 0.80256 0.80821 0.81669 0.83136 0.85825 0.86804 0.87807 0.88546 0.90600 0.91360 0.94060 0.94647 0.95727 0.96613 0.97820 0.98556 1.00500 1.02748 1.03363 1.03527 1.06283 1.09486 1.10329 1.11500 1.14290 1.16412 1.17933 1.21095 1.22462 1.29203 1.31375 1.31392 1.33530 1.37390 1.44168 1.45782 1.49357 1.68675 1.69983 1.74052 22.25551 22.30266 22.37587 22.49431 22.51354 22.54677 22.56439 22.56972 22.58815 22.64333 22.64667 22.66549 22.71340 22.76819 22.77323 31.45293 31.48092 41.51283 41.53342 41.56394 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 O O O N N 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 -0.300081 -0.278071 -0.277369 -0.456677 -0.637560 0.473269 0.492767 -0.478299 0.316595 -0.465463 -0.353321 -0.322984 -0.368307 -0.365523 -0.386809 0.284788 -0.227013 -0.225312 -0.231727 0.145071 0.246966 0.225465 0.225704 0.302242 0.210353 0.277615 0.268975 0.232810 0.332652 0.230356 0.228137 0.231018 0.314071 0.335663 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 O O O N N C C C C C C C C C C C C C C C -0.300081 -0.278071 -0.277369 -0.124025 0.012175 0.473269 0.492767 -0.005867 0.316595 -0.239760 -0.051079 -0.112631 -0.090692 -0.096549 -0.153999 0.284788 0.003343 0.002825 -0.000709 0.145071 0.00000 9.86474705e-01 -1.30856290e+00 1.88944279e+00 2.87281281e+02 -1.70640804e+01 1.58003215e+02 5.20975641e+00 -2.16735336e+01 1.38619320e+02 -5.8095 -0.0007 -0.0006 -0.0002 2.8730 8.5962 17.1672 22.9471 32.3893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0443 22.7722 32.2235 45.1114 55.3317 78.3542 96.8846 125.2217 163.1145 188.6231 220.7711 252.9740 296.9611 319.8477 335.0341 380.7897 403.5228 406.8532 425.2312 461.7522 478.2316 498.0916 510.3921 574.9107 580.1954 599.8304 617.5693 626.4807 646.8265 669.7249 693.8109 700.4285 706.0248 720.4094 760.3717 762.1080 816.1167 821.4655 829.6131 858.6905 880.9233 885.7571 935.0152 940.9950 964.7034 981.9667 987.4625 992.0299 1001.6504 1005.8663 1010.7769 1027.0548 1045.2416 1091.4994 1123.1410 1133.8434 1158.2042 1174.0125 1189.4109 1196.9965 1222.6978 1239.4755 1268.0676 1310.3278 1330.1519 1346.4570 1351.9264 1376.8704 1386.0064 1422.2895 1442.8237 1462.6302 1484.8254 1492.7208 1521.4220 1566.7618 1594.8376 1597.9712 1614.9513 1622.8601 1633.8831 1661.4247 3037.7081 3112.0820 3114.9266 3120.1042 3128.8604 3140.2663 3140.4080 3151.4274 3158.4158 3165.6777 3193.4445 3530.9917 3538.4123 3684.4834 6.0183 4.6809 4.2599 4.3176 6.9787 7.5464 5.5603 5.8002 5.7585 5.8454 7.8384 6.3002 4.7209 5.8320 3.3147 3.2265 2.8121 2.7480 3.7591 1.6125 2.5979 3.6483 2.5435 4.7180 1.2625 4.0922 6.2493 6.8177 1.3789 5.8256 3.4061 3.1217 2.4044 3.6201 2.9640 2.9503 3.5501 1.5409 4.7760 1.2478 6.0630 1.4926 1.4817 1.4123 2.5242 1.5171 3.2493 5.0023 1.3313 2.5151 1.4821 2.2141 1.9364 1.5171 2.4651 1.4636 3.2932 1.0545 1.1231 1.1288 2.8513 1.1577 2.1206 1.3344 1.2583 1.3651 3.1744 5.6805 8.0582 4.1776 2.1781 1.1273 2.2960 2.0222 3.0529 3.5274 6.0796 2.6375 6.0810 4.9842 2.2093 7.9897 1.0588 1.1071 1.0871 1.0871 1.0872 1.0960 1.0920 1.0965 1.0906 1.1016 1.0949 1.0447 1.0761 1.1038 0.0010 0.0014 0.0026 0.0052 0.0126 0.0273 0.0308 0.0536 0.0903 0.1225 0.2251 0.2375 0.2453 0.3515 0.2192 0.2756 0.2698 0.2680 0.4005 0.2026 0.3501 0.5333 0.3904 0.9188 0.2504 0.8675 1.4043 1.5765 0.3399 1.5395 0.9660 0.9023 0.7062 1.1070 1.0097 1.0096 1.3931 0.6126 1.9367 0.5421 2.7721 0.6900 0.7632 0.7368 1.3841 0.8619 1.8667 2.9005 0.7870 1.4993 0.8922 1.3761 1.2465 1.0649 1.8321 1.1086 2.6028 0.8564 0.9361 0.9529 2.5115 1.0479 2.0090 1.3499 1.3117 1.4581 3.4183 6.3448 9.1205 4.9791 2.6715 1.4209 2.9824 2.6548 4.1635 5.1016 9.1109 3.9680 9.3443 7.7341 3.4749 12.9940 5.7567 6.3176 6.2148 6.2351 6.2708 6.3680 6.3449 6.4160 6.4101 6.5046 6.5789 7.6746 7.9382 8.8287 0.0742 7.7495 0.5964 3.5877 0.9091 5.7378 1.9577 0.3897 2.5476 2.8745 2.1287 26.6208 0.3346 3.3936 5.4693 17.7945 0.1476 2.9244 1.8965 51.9723 46.7400 20.9498 104.7359 8.3637 56.5482 35.4748 1.1128 2.8641 24.2428 6.1667 77.6009 23.1641 67.1215 14.4667 42.1794 54.4828 9.3950 40.9374 22.0761 0.2867 6.7345 48.8730 13.7822 1.5967 107.7540 23.3698 179.2392 104.2967 1.0609 9.3712 2.2228 2.7717 2.1382 9.8928 21.8189 18.7988 539.7110 0.3406 0.0771 41.5826 27.2434 13.3859 3.6680 30.8863 3.8117 26.4675 231.9879 362.4377 1.4503 66.4870 9.3235 24.9925 6.0098 197.6210 414.2454 233.1165 1.5741 8.5592 1.8130 149.3280 305.1077 168.5146 36.4418 5.1838 18.9394 6.4226 1.4564 19.5139 16.9009 27.4582 0.6985 22.2584 1.9751 43.9684 33.5544 28.2431 8 8 8 7 7 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 -0.03 0.10 0.08 -0.04 0.08 0.07 -0.10 -0.13 -0.11 -0.03 0.10 0.09 -0.10 -0.07 -0.08 0.05 0.00 0.00 -0.04 0.07 0.06 -0.04 0.05 0.03 -0.07 -0.02 -0.02 -0.03 0.07 0.06 -0.06 0.02 0.02 -0.05 0.02 0.02 -0.07 -0.02 -0.02 0.05 0.01 0.10 0.13 -0.06 -0.12 -0.03 0.09 0.08 0.14 -0.04 0.06 0.23 -0.11 -0.16 0.23 -0.10 -0.06 -0.09 -0.08 -0.07 -0.07 0.08 0.05 -0.09 0.03 -0.01 -0.02 0.10 0.10 -0.06 0.02 0.01 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