Gaussian 09 GINC-KIMIK2022 CBGUSER 000284003 EM64L-G09RevD.01 26-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 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,18,19,15,16,7,8,9,10,13,17,12,5,6,14,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:36O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s1s5;s11;;s2s4s13;s12;s12;s3s13;s15;s16;s18s19;s17;s7;s8;s9;s10;s4;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21522.inp" -scrdir="/scratch/" chk=000284003.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 13 13 15 15 16 16 17 18 18 19 19 20 21 21 21 11 14 17 6 14 26 7 8 11 9 10 9 22 10 23 24 25 12 15 16 14 17 27 28 18 29 19 30 21 20 31 20 32 33 34 35 36 1.2151 1.2147 1.2125 1.4281 1.4044 1.0402 1.4069 1.4025 1.489 1.4138 1.4064 1.3904 1.095 1.3932 1.0932 1.0884 1.0957 1.4993 1.4014 1.4016 1.5217 1.5147 1.1159 1.1158 1.3973 1.0905 1.3978 1.0916 1.4935 1.3994 1.0887 1.3986 1.0888 1.0893 1.1014 1.1032 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 7 7 8 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 5 11 11 15 14 14 14 17 17 27 2 2 4 12 12 18 12 12 19 3 3 13 15 15 20 16 16 20 18 18 19 17 17 17 34 34 35 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 14 26 26 8 11 11 9 10 10 9 22 22 10 23 23 7 24 24 8 25 25 5 12 12 15 16 16 17 27 28 27 28 28 4 13 13 18 29 29 19 30 30 13 21 21 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 125.7697 115.9158 118.0527 119.4253 118.3272 122.2208 116.9381 122.7354 120.3236 120.6826 119.0604 120.2566 120.7167 120.0582 119.2233 119.3645 120.7958 119.8376 119.4738 120.4681 120.0571 121.4412 120.8346 117.7242 120.8626 118.9503 120.1542 116.688 108.3239 106.9652 108.6151 111.4269 104.0475 123.8026 120.7148 115.4404 119.7996 120.0848 120.1144 119.8436 119.7067 120.4479 121.3423 122.7493 115.8955 120.0637 119.9264 120.0099 120.0084 119.9015 120.0888 120.1218 119.9223 119.9555 111.5252 111.2694 112.8072 106.6339 107.0087 107.2632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 26 26 6 6 26 26 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 1 1 5 5 11 11 16 16 11 11 15 15 17 17 27 27 28 28 14 14 27 27 28 28 12 12 29 29 12 12 30 30 3 3 3 13 13 13 15 15 31 31 16 16 32 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 9 10 9 10 2 13 2 13 9 22 9 22 10 23 10 23 1 12 1 12 7 24 7 24 8 25 8 25 6 24 6 24 6 25 6 25 15 16 15 16 18 29 18 29 19 30 19 30 2 4 2 4 2 4 3 21 3 21 3 21 20 31 20 31 20 32 20 32 34 35 36 34 35 36 19 33 19 33 18 33 18 33 176.6182 -4.0053 2.6403 -177.9831 0.8111 178.4593 174.673 -7.6787 1.3532 -178.4085 179.5168 -0.2449 -1.0278 178.4718 -179.1171 0.3825 -23.0051 156.8792 155.1042 -25.0114 179.0898 -1.441 -0.3026 179.1666 -178.734 1.6215 0.6221 -179.0224 -0.6907 179.8349 179.0681 -0.4062 0.0496 179.6956 -179.4541 0.1919 132.2466 -45.6715 -47.6385 134.4434 -178.5088 1.0862 -0.6156 178.9794 179.0363 -0.4821 1.103 -178.4153 -140.0832 42.1898 97.04 -80.687 -14.5743 167.6987 -41.9459 139.3286 80.78 -97.9455 -165.1829 16.0916 -0.1776 179.7605 -179.7725 0.1656 -0.7965 179.6297 178.7182 -0.8556 112.6937 -6.2365 -126.8439 -68.6005 172.4693 51.8619 0.4834 -179.7517 -179.4547 0.3102 0.0057 -179.7591 179.5788 -0.1861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 9892 LenP2D= 31562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00155 0.00494 0.00822 0.01310 0.01511 0.01656 0.01685 0.01819 0.01899 0.01962 0.02043 0.02054 0.02084 0.02093 0.02097 0.02101 0.02103 0.02104 0.02109 0.02113 0.02119 0.02138 0.02171 0.02618 0.02881 0.03389 0.03981 0.04374 0.04682 0.06239 0.07043 0.07452 0.10991 0.14906 0.15211 0.15689 0.15955 0.15991 0.15999 0.16000 0.16001 0.16004 0.16008 0.16016 0.16063 0.16077 0.16457 0.21784 0.21990 0.22009 0.22056 0.22936 0.23332 0.23395 0.23722 0.23991 0.24370 0.24967 0.24987 0.25081 0.25203 0.29050 0.29165 0.30575 0.31977 0.32003 0.32644 0.33110 0.33365 0.33498 0.33734 0.33855 0.34263 0.34344 0.34656 0.34699 0.34898 0.34955 0.34978 0.35027 0.35943 0.37904 0.41061 0.41202 0.41553 0.41690 0.42187 0.43510 0.44360 0.44638 0.45315 0.45755 0.45861 0.45973 0.46502 0.48218 0.56143 0.68711 0.79243 0.97821 0.98728 RFO step: Lambda=-1.58954075D-08. 1 2 0.00062209 0.00000039 0.00000020 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 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 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 2.40791 2.39358 2.39486 2.67965 2.61750 1.96094 2.68883 2.68562 2.83171 2.69365 2.68661 2.64735 2.06864 2.66157 2.06881 2.07272 2.06212 2.84475 2.68604 2.68569 2.92670 2.89213 2.10112 2.08390 2.66904 2.06914 2.66229 2.06935 2.86302 2.67222 2.07038 2.67673 2.07026 2.07092 2.09335 2.07952 2.08919 2.23806 2.04942 1.99427 2.06537 2.06212 2.15364 2.04250 2.15502 2.08566 2.10924 2.06405 2.10988 2.12063 2.09052 2.07137 2.10012 2.08750 2.09556 2.08497 2.08394 2.11425 2.09217 2.08485 2.10616 2.14226 2.05969 2.07906 2.08469 1.86044 1.86390 1.86271 1.93208 1.84525 2.19152 2.08010 2.01094 2.09934 2.09354 2.08969 2.10366 2.06422 2.11527 2.12864 2.11748 2.03700 2.09727 2.09091 2.09499 2.09491 2.09385 2.09441 2.09182 2.09530 2.09603 1.90942 1.92884 1.93831 1.90146 1.86192 1.92235 3.12112 -0.01694 0.04067 -3.09740 -0.00113 3.10190 3.08094 -0.09922 0.02733 -3.10763 3.10233 -0.03263 -0.01340 3.08830 -3.08466 0.01704 -0.40943 2.73047 2.66196 -0.48133 3.13855 -0.00801 -0.00642 3.13020 -3.12511 0.02447 0.02009 -3.11351 -0.01766 3.12893 3.11713 -0.01947 -0.01013 3.12334 -3.11225 0.02121 2.58708 -0.48305 -0.55282 2.66024 -3.07957 0.02403 -0.01020 3.09339 3.09761 -0.03570 0.02483 -3.10848 -2.68611 0.49141 1.48753 -1.61814 -0.47886 2.69866 -0.56065 2.59377 1.54776 -1.58100 -2.73550 0.41893 -0.01031 3.12560 -3.11399 0.02192 -0.01887 3.12803 3.11419 -0.02209 1.90133 -0.19227 -2.33118 -1.25301 2.93658 0.79767 0.01645 -3.13407 -3.11945 0.01321 -0.00190 -3.13456 3.13437 0.00172 -0.00005 0.00002 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 -0.00005 -0.00001 0.00005 0.00001 0.00001 0.00002 -0.00006 0.00000 0.00011 -0.00002 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00007 -0.00001 0.00002 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0.00000 0.00003 0.00001 0.00102 0.00112 0.00126 0.00136 0.00105 0.00116 -0.00083 -0.00101 -0.00104 -0.00122 -0.00087 -0.00105 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00101 -0.00092 -0.00105 -0.00083 -0.00074 -0.00087 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00002 -0.00004 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 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0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00012 -0.00010 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00007 0.00008 -0.00001 0.00004 -0.00004 0.00001 -0.00007 0.00001 0.00009 -0.00014 -0.00001 0.00016 0.00006 0.00002 -0.00008 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00019 0.00000 0.00001 -0.00004 0.00007 0.00014 0.00047 0.00031 0.00086 0.00070 -0.00017 -0.00022 -0.00054 -0.00059 -0.00003 -0.00001 -0.00017 -0.00016 0.00006 0.00008 0.00021 0.00024 -0.00012 -0.00018 -0.00027 -0.00033 -0.00003 0.00000 0.00012 0.00016 0.00008 0.00009 -0.00009 -0.00008 -0.00006 -0.00010 -0.00007 -0.00011 0.00000 -0.00001 -0.00002 -0.00004 0.00032 0.00022 0.00037 0.00027 -0.00003 -0.00006 0.00007 0.00004 -0.00001 0.00008 -0.00011 -0.00002 0.00086 0.00091 0.00110 0.00115 0.00088 0.00093 -0.00044 -0.00062 -0.00060 -0.00078 -0.00050 -0.00068 0.00002 -0.00004 0.00005 -0.00001 0.00005 0.00007 -0.00004 -0.00002 -0.00158 -0.00142 -0.00160 -0.00140 -0.00124 -0.00143 -0.00008 0.00000 -0.00001 0.00006 0.00004 -0.00003 0.00002 -0.00005 2.40784 2.39358 2.39490 2.67966 2.61752 1.96098 2.68875 2.68562 2.83181 2.69361 2.68663 2.64739 2.06863 2.66156 2.06880 2.07272 2.06212 2.84475 2.68602 2.68571 2.92670 2.89214 2.10114 2.08387 2.66904 2.06913 2.66226 2.06935 2.86307 2.67220 2.07038 2.67674 2.07025 2.07092 2.09336 2.07951 2.08915 2.23807 2.04943 1.99423 2.06541 2.06213 2.15358 2.04252 2.15500 2.08565 2.10922 2.06417 2.10977 2.12060 2.09053 2.07138 2.10013 2.08750 2.09554 2.08497 2.08395 2.11423 2.09210 2.08493 2.10615 2.14230 2.05965 2.07907 2.08462 1.86045 1.86399 1.86257 1.93208 1.84541 2.19157 2.08012 2.01086 2.09933 2.09355 2.08968 2.10366 2.06418 2.11531 2.12864 2.11749 2.03698 2.09727 2.09091 2.09499 2.09490 2.09388 2.09439 2.09183 2.09530 2.09602 1.90924 1.92884 1.93832 1.90143 1.86199 1.92249 3.12160 -0.01663 0.04153 -3.09670 -0.00130 3.10168 3.08039 -0.09981 0.02731 -3.10765 3.10216 -0.03279 -0.01334 3.08839 -3.08445 0.01728 -0.40955 2.73029 2.66168 -0.48166 3.13852 -0.00801 -0.00630 3.13036 -3.12503 0.02456 0.02000 -3.11359 -0.01773 3.12883 3.11705 -0.01958 -0.01012 3.12333 -3.11228 0.02117 2.58740 -0.48283 -0.55245 2.66050 -3.07960 0.02397 -0.01013 3.09344 3.09761 -0.03561 0.02472 -3.10850 -2.68524 0.49232 1.48862 -1.61699 -0.47798 2.69959 -0.56110 2.59315 1.54716 -1.58178 -2.73600 0.41825 -0.01029 3.12556 -3.11395 0.02191 -0.01882 3.12810 3.11415 -0.02211 1.89975 -0.19369 -2.33278 -1.25441 2.93534 0.79625 0.01638 -3.13407 -3.11946 0.01327 -0.00186 -3.13459 3.13439 0.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.003508 0.000622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.886842e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 13 13 15 15 16 16 17 18 18 19 19 20 21 21 21 11 14 17 6 14 26 7 8 11 9 10 9 22 10 23 24 25 12 15 16 14 17 27 28 18 29 19 30 21 20 31 20 32 33 34 35 36 1.2742 1.2666 1.2673 1.418 1.3851 1.0377 1.4229 1.4212 1.4985 1.4254 1.4217 1.4009 1.0947 1.4084 1.0948 1.0968 1.0912 1.5054 1.4214 1.4212 1.5487 1.5305 1.1119 1.1028 1.4124 1.0949 1.4088 1.0951 1.515 1.4141 1.0956 1.4165 1.0955 1.0959 1.1078 1.1004 1.1055 -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 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 6 6 14 7 7 8 4 4 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 5 11 11 15 14 14 14 17 17 27 2 2 4 12 12 18 12 12 19 3 3 13 15 15 20 16 16 20 18 18 19 17 17 17 34 34 35 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 14 26 26 8 11 11 9 10 10 9 22 22 10 23 23 7 24 24 8 25 25 5 12 12 15 16 16 17 27 28 27 28 28 4 13 13 18 29 29 19 30 30 13 21 21 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 128.2313 117.4233 114.2635 118.337 118.1507 123.3942 117.0268 123.4733 119.4996 120.8506 118.2612 120.8871 121.5029 119.7779 118.6807 120.328 119.6047 120.0667 119.46 119.4007 121.1376 119.8728 119.453 120.6742 122.7424 118.0117 119.1214 119.4438 106.5954 106.7938 106.7257 110.7002 105.7253 125.5647 119.1812 115.2183 120.2833 119.9508 119.7302 120.5311 118.2709 121.1963 121.962 121.3225 116.7113 120.1648 119.8005 120.0339 120.0294 119.9689 120.001 119.8523 120.0521 120.0936 109.4019 110.5141 111.0572 108.9457 106.68 110.1426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 26 26 6 6 26 26 8 8 11 11 7 7 11 11 7 7 8 8 4 4 10 10 4 4 9 9 5 5 22 22 5 5 23 23 1 1 5 5 11 11 16 16 11 11 15 15 17 17 27 27 28 28 14 14 27 27 28 28 12 12 29 29 12 12 30 30 3 3 3 13 13 13 15 15 31 31 16 16 32 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 14 14 14 14 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 9 10 9 10 2 13 2 13 9 22 9 22 10 23 10 23 1 12 1 12 7 24 7 24 8 25 8 25 6 24 6 24 6 25 6 25 15 16 15 16 18 29 18 29 19 30 19 30 2 4 2 4 2 4 3 21 3 21 3 21 20 31 20 31 20 32 20 32 34 35 36 34 35 36 19 33 19 33 18 33 18 178.8272 -0.9707 2.3301 -177.4678 -0.0649 177.7257 176.5247 -5.6848 1.566 -178.0543 177.7507 -1.8696 -0.7675 176.9468 -176.7379 0.9764 -23.4585 156.4442 152.519 -27.5784 179.8259 -0.4591 -0.3678 179.3472 -179.0555 1.402 1.1513 -178.3911 -1.0121 179.2743 178.5982 -1.1154 -0.5802 178.9541 -178.3189 1.2154 148.2287 -27.6766 -31.6744 152.4204 -176.4464 1.3766 -0.5847 177.2384 177.4801 -2.0452 1.4224 -178.1029 -153.9026 28.1559 85.2289 -92.7126 -27.4364 154.6221 -32.123 148.6122 88.6802 -90.5846 -156.7325 24.0027 -0.5909 179.0837 -178.4188 1.2559 -1.0813 179.2231 178.43 -1.2656 108.9379 -11.0161 -133.5665 -71.7922 168.2537 45.7034 0.9428 -179.569 -178.7311 0.7571 -0.1091 -179.5971 179.5864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,18,19,15,16,7,8,9,10,13,17,12,5,6,14,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:36O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s1s5;s11;;s2s4s13;s12;s12;s3s13;s15;s16;s18s19;s17;s7;s8;s9;s10;s4;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.544951 0.000000 8.506131 4.133556 0.000000 6.400488 2.312088 2.745518 0.000000 2.362487 5.218733 6.628670 4.228390 0.000000 5.011169 2.918774 3.991932 1.428094 2.801666 0.000000 2.833994 5.271919 5.751308 3.700743 1.406916 2.420653 0.000000 3.599296 4.148277 6.369325 3.745790 1.402514 2.418086 2.425963 0.000000 4.212084 4.311543 4.380914 2.422284 2.430816 1.413756 1.390362 2.805697 0.000000 4.766582 2.809791 5.167781 2.487862 2.429897 1.406363 2.805596 1.393243 2.446270 0.000000 1.215142 6.616099 8.063294 5.716003 1.489015 4.290066 2.486902 2.532030 3.775059 3.807343 0.000000 2.364801 7.076950 9.130641 6.590280 2.557816 5.186534 3.803230 2.987547 4.961745 4.365938 1.499343 0.000000 8.848880 2.383078 2.382254 2.474655 6.620872 3.844827 6.175368 5.901831 4.875070 4.517238 8.106931 8.842113 0.000000 7.485953 1.214653 2.971328 1.404394 5.207449 2.521199 4.934416 4.401654 3.755437 3.010916 6.680586 7.359279 1.521694 0.000000 3.506488 6.892045 9.251377 6.594061 3.085685 5.284731 4.286747 3.169209 5.249515 4.381556 2.523467 1.401447 8.698687 7.244542 0.000000 2.940750 8.075523 10.240034 7.740126 3.707458 6.338345 4.940992 4.052944 6.132088 5.438102 2.499406 1.401618 9.952398 8.446833 2.429409 0.000000 9.153162 3.613282 1.212508 2.960776 7.108846 4.344973 6.421434 6.615782 5.055577 5.298173 8.582277 9.513716 1.514710 2.584632 9.539907 10.603590 0.000000 4.694436 7.739298 10.448259 7.739536 4.432931 6.491554 5.673831 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9.636026 2.537722 3.312368 3.333877 7.392952 4.622031 7.023532 6.545578 5.744717 5.139794 8.874283 9.642520 1.102754 2.145129 9.421150 10.888604 2.179790 10.473962 11.801984 11.614656 2.666746 7.914972 7.128649 5.780854 4.663138 3.505278 1.765480 0.000000 3.975407 6.249600 8.465292 5.891148 2.830145 4.653211 3.959517 2.705458 4.729506 3.755383 2.800428 2.184782 7.977083 6.529092 1.094941 3.445073 8.813107 2.174308 3.923490 3.439492 10.291823 4.534931 2.435350 5.703949 4.236738 6.611923 8.053579 8.593643 0.000000 2.550724 9.019941 10.536253 8.278372 4.084786 6.870302 5.088367 4.789056 6.397487 6.168152 2.672170 2.166386 10.647858 9.169263 3.433821 1.095054 11.117588 3.920004 2.186803 3.447679 12.508058 5.023330 4.497969 7.228861 6.862347 8.819680 11.076166 11.227646 4.337814 0.000000 5.764689 8.065388 10.817129 8.171223 5.180747 7.009749 6.411669 4.902269 7.214587 5.920835 4.740681 3.448551 10.037930 8.592150 2.175610 3.920856 11.040158 1.095600 3.443021 2.179637 12.481163 6.904886 4.204697 8.202020 6.105459 8.972158 10.045813 10.523026 2.499974 5.015311 0.000000 4.912167 10.366628 12.520524 10.042704 5.974534 8.655340 7.183232 6.305218 8.420869 7.689687 4.682603 3.448861 12.278775 10.746032 3.924473 2.174149 12.967671 3.442429 1.095532 2.181373 14.375847 7.257740 5.657877 9.347234 8.154424 10.719212 12.611539 12.772854 5.018995 2.523395 4.348710 0.000000 6.122935 9.961168 12.635218 9.994349 6.382794 8.707108 7.691704 6.345613 8.741199 7.588205 5.438849 3.935642 12.014263 10.500297 3.442426 3.440036 12.929920 2.180066 2.182659 1.095885 14.359615 7.990968 5.541520 9.736801 7.843966 10.777857 12.166919 12.464624 4.343403 4.356262 2.511277 2.513739 0.000000 10.707711 4.879656 3.075534 4.727406 8.768162 6.034279 8.087839 8.212749 6.751100 6.892127 10.213231 11.238349 2.945829 4.131387 11.289101 12.407761 2.153487 12.476533 13.487816 13.522020 1.107752 8.763457 8.942484 6.426786 6.680403 4.365302 3.660873 2.690691 10.538568 12.541283 12.680880 14.398224 14.455214 0.000000 10.868520 5.814637 2.568038 5.031333 9.056065 6.347929 8.145345 8.727040 6.772483 7.459747 10.487782 11.624486 3.520117 4.790970 11.702089 12.841561 2.162134 12.959020 13.989131 14.046042 1.100436 8.661999 9.592859 6.190227 7.454112 4.343118 3.912893 3.741681 10.899897 12.945932 13.172996 14.924597 15.019119 1.797117 0.000000 11.304795 5.088310 3.222812 4.988439 9.242861 6.401806 8.534842 8.669419 7.142614 7.298418 10.730784 11.693764 2.779282 4.301012 11.569612 12.965098 2.172836 12.719322 13.992595 13.881661 1.105550 9.218701 9.416638 6.771927 7.057801 4.580860 2.924019 2.663041 10.701602 13.208154 12.797563 14.968985 14.784598 1.775495 1.808613 0.000000 0.9505690 0.1051591 0.0968352 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 9803 LenP2D= 31153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.67D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.627369439091 -935.546755277095 0.080614161996 -935.908647559295 -0.361892282200 -935.908622475375 0.000025083919 -936.000385487256 -0.091763011880 -936.035901218036 -0.035515730781 -936.037276376692 -0.001375158655 -936.037413245231 -0.000136868539 -936.037430748474 -0.000017503244 -936.037349270524 0.000081477951 -936.037348218780 0.000001051744 -936.037349618234 -0.000001399454 -936.037349638631 -0.000000020398 -936.037349653840 -0.000000015209 -936.037349655512 -0.000000001672 -936.037349655660 -0.000000000148 -936.037349655689 -0.000000000030 -936.037349656 17 9.325467818796e+02 -5.131359359190e+03 1.788659847200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95640056e+00 -1.22268049e+00 2.08977879e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 7 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 -0.022541624 0.070362986 -0.031167220 -0.029199551 -0.035862615 0.056723153 -0.026590447 0.053861538 -0.050735447 -0.002689585 0.002706333 -0.002148478 -0.008133621 0.001749990 -0.003129938 0.020518899 -0.003926874 -0.002641747 -0.000235933 0.008208182 -0.008252803 -0.005123292 -0.004802597 0.004587533 0.000546675 0.001364210 -0.000720795 0.001861446 -0.010499759 0.013288897 0.018189469 -0.059067659 0.027043792 0.006946757 0.006695596 -0.001276522 0.009990335 -0.017814948 0.007513238 0.017038670 0.035868777 -0.055892954 0.006170433 -0.005879665 -0.003281093 -0.004198483 0.008587608 0.002072057 0.023022865 -0.046722832 0.037880301 -0.000338950 -0.009818276 -0.003199518 -0.006510891 0.005722954 0.005450385 -0.007471729 -0.007772521 0.003857876 0.018727628 0.010877117 0.002968841 -0.001310960 -0.000144527 0.000459060 -0.000595775 -0.000345406 0.000386230 0.004599854 0.001196631 -0.003099345 -0.000048519 0.003430749 -0.003634730 0.000777195 -0.005744503 0.008599736 -0.001072491 0.004487910 -0.000529691 -0.003677467 0.005389241 -0.005236866 0.002698451 -0.001074626 -0.001684015 0.000870781 0.002573407 -0.000108283 -0.000149644 -0.004589908 -0.001343282 -0.003266747 0.001448387 0.002976645 -0.003089264 -0.002827166 0.001695973 -0.002630440 -0.001984925 0.003992244 -0.002333976 0.000624008 -0.001715073 -0.000750071 -0.006276816 0.000301839 0.070362986 0.017845956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.056765320220 -936.056769931477 -0.000004611257 -936.056769809076 0.000000122401 -936.056769956068 -0.000000146992 -936.056769959280 -0.000000003212 -936.056769960478 -0.000000001198 -936.056769960565 -0.000000000088 -936.056769960580 -0.000000000015 -936.056769961 8 9.314616032380e+02 -5.088439007333e+03 1.767841708018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797486 -18.754017 -18.744236 -14.048240 -10.033020 -10.025367 -9.982394 -9.966765 -9.943531 -9.928903 -9.919630 -9.917729 -9.917252 -9.916798 -9.916324 -9.915592 -9.914114 -9.913865 -9.912502 -9.910487 -9.908663 -0.993280 -0.966224 -0.937672 -0.874053 -0.785678 -0.781151 -0.741974 -0.708855 -0.692670 -0.685501 -0.681372 -0.674169 -0.607605 -0.571991 -0.568328 -0.550785 -0.532074 -0.519310 -0.504179 -0.494361 -0.471886 -0.459246 -0.449057 -0.436110 -0.427248 -0.413034 -0.409265 -0.406951 -0.400135 -0.393849 -0.390683 -0.380698 -0.379404 -0.374264 -0.370361 -0.365139 -0.359801 -0.350088 -0.343443 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13255 0.85915 0.97472 0.87615 1.33239 1.05147 0.97664 0.44159 0.24056 0.34709 1.13252 0.85918 0.97372 0.86386 1.27114 1.06825 1.03697 0.40544 0.33765 0.30147 1.13253 0.85918 0.97369 0.87807 1.25836 1.10925 1.00298 0.39183 0.32835 0.31525 1.15915 0.83107 0.82433 0.75774 0.98311 1.06535 1.07447 0.15590 0.29671 0.30671 1.17434 0.81389 0.75092 0.46172 0.89875 0.85849 0.85387 -0.08796 -0.00306 -0.03694 1.17441 0.81406 0.76738 0.32301 0.81724 0.86959 0.87610 -0.10414 0.00310 -0.01455 1.17440 0.81399 0.75467 0.56107 0.91505 0.84670 0.84369 0.05149 0.18918 0.20006 1.17440 0.81390 0.75254 0.58735 0.93295 0.82609 0.84629 0.09296 0.16669 0.17171 1.17433 0.81406 0.74532 0.57868 0.93263 0.84685 0.84997 0.16572 0.16643 0.18180 1.17434 0.81404 0.74924 0.56162 0.90856 0.86212 0.85827 0.03312 0.21231 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0.22701 0.51535 0.21711 0.51126 0.21800 0.51558 0.25353 0.51552 0.25301 0.51557 0.25257 0.49970 0.24748 0.50446 0.23119 0.50382 0.25046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 -0.232299 -0.250217 -0.249491 -0.454533 0.315991 0.473788 -0.350307 -0.364863 -0.455789 -0.364603 0.001077 0.294715 -0.623029 0.181393 -0.373271 -0.361613 0.285575 -0.237113 -0.232509 -0.230961 -0.763033 0.273339 0.267728 0.238667 0.307670 0.364907 0.274493 0.268899 0.267536 0.270742 0.230888 0.231471 0.231854 0.252826 0.264349 0.245724 0.00000 1.94240983e+00 -1.13165341e+00 5.86747900e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9371 -2.8764 0.1491 5.7158 -71.4240 -128.0408 -126.8278 6.2863 -8.4610 7.0576 37.3402 -19.2766 -18.0636 6.2863 -8.4610 7.0576 223.1495 14.0922 64.5055 -13.1124 -71.2306 81.8663 -3.1678 20.1947 18.7789 11.2437 -9303.1160 -1146.5777 -545.2449 -66.8488 32.6118 195.8074 235.2813 234.6615 191.4692 -2214.2512 -2295.7809 -285.6685 204.7284 4.0891 26.9656 0 -936.05677 8.521E-9 1.472E-5 27.7614998,-14.3316564,-13.4298434,4.6736736,-6.2905504,5.2471556 C01 [X(C17H15N1O3)] 1.9424098 -1.1316534 0.0586748 @ 0.000022141 -0.000049057 0.000011562 0.000001374 -0.000009541 0.000022719 -0.000010599 0.000023720 -0.000011419 -0.000016905 -0.000012457 0.000000756 0.000047299 0.000002968 -0.000024739 0.000005488 0.000017838 -0.000009753 -0.000044639 -0.000008079 0.000012620 -0.000002614 -0.000002914 0.000007302 0.000012944 -0.000015389 0.000003871 -0.000012912 0.000002720 0.000005699 -0.000044227 0.000058512 -0.000003470 0.000001988 -0.000013450 -0.000012559 -0.000018448 -0.000015064 0.000031221 0.000010519 0.000003707 -0.000022449 0.000002907 0.000004940 0.000003833 -0.000008305 -0.000001050 0.000008941 0.000005104 -0.000030656 -0.000005187 -0.000005827 0.000003674 0.000008533 0.000007137 0.000012228 -0.000001981 0.000005429 -0.000003800 -0.000008545 0.000036305 0.000010179 0.000008270 0.000011914 -0.000000731 -0.000005524 0.000000829 0.000000171 -0.000002885 -0.000001062 -0.000003895 -0.000003950 -0.000002113 0.000001757 0.000000013 0.000014636 0.000015860 0.000000733 0.000001529 0.000005392 -0.000011174 0.000004364 0.000007647 -0.000001767 -0.000001474 -0.000000075 0.000002568 0.000002570 0.000001133 -0.000005406 -0.000000684 0.000001218 0.000001040 -0.000000291 -0.000000268 -0.000002035 0.000000439 0.000002377 0.000002581 -0.000007473 0.000000183 -0.000001382 -0.000006140 -0.000005882 -0.000000834 -0.000011204 -0.000003914 0.000002799 266.18679999999983 AuxInfo=1/0/N:21,20,18,19,15,16,7,8,9,10,13,17,12,5,6,14,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:36O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s1s5;s11;;s2s4s13;s12;s12;s3s13;s15;s16;s18s19;s17;s7;s8;s9;s10;s4;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000284003 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,20,18,19,15,16,7,8,9,10,13,17,12,5,6,14,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:36O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s1s5;s11;;s2s4s13;s12;s12;s3s13;s15;s16;s18s19;s17;s7;s8;s9;s10;s4;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29011.inp" -scrdir="/scratch/" chk=000284003-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284003 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000123 0.000041 0.037536 0.011489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.319556e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.0789207135 240 564 240 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,18,19,15,16,7,8,9,10,13,17,12,5,6,14,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:36O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s1s5;s11;;s2s4s13;s12;s12;s3s13;s15;s16;s18s19;s17;s7;s8;s9;s10;s4;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.721864 0.000000 8.403984 4.292230 0.000000 6.436555 2.358755 2.735458 0.000000 2.402309 5.372439 6.583983 4.266634 0.000000 5.066858 3.000498 3.943171 1.418011 2.850421 0.000000 2.848922 5.394583 5.627193 3.718219 1.422867 2.451740 0.000000 3.667980 4.287370 6.377200 3.767398 1.421168 2.444285 2.442111 0.000000 4.232450 4.401691 4.243729 2.424772 2.455903 1.425418 1.400914 2.816435 0.000000 4.834204 2.928032 5.199651 2.501159 2.468865 1.421696 2.833026 1.408442 2.459432 0.000000 1.274214 6.787519 8.009381 5.762028 1.498478 4.347082 2.506359 2.570873 3.805274 3.859901 0.000000 2.403360 7.347237 9.163939 6.717284 2.610206 5.315850 3.854687 3.107270 5.040982 4.504481 1.505375 0.000000 8.905151 2.432256 2.449849 2.478942 6.691033 3.855367 6.193490 5.982353 4.866043 4.589248 8.188237 9.033045 0.000000 7.554719 1.266626 3.048925 1.385119 5.273418 2.521953 4.961941 4.464326 3.755252 3.060935 6.759782 7.539222 1.548743 0.000000 3.651013 7.032272 9.261012 6.685094 3.114623 5.371784 4.379856 3.161394 5.347389 4.414861 2.569261 1.421391 8.838836 7.350030 0.000000 2.859412 8.577900 10.407673 8.002432 3.837942 6.594772 5.011447 4.352990 6.267143 5.760746 2.509100 1.421209 10.320834 8.814103 2.450794 0.000000 9.150886 3.763631 1.267303 2.959859 7.148987 4.342973 6.382316 6.697293 4.990216 5.385012 8.623604 9.658271 1.530452 2.659173 9.638606 10.917030 0.000000 4.812223 8.014437 10.556357 7.928172 4.511085 6.664994 5.792227 4.412860 6.736181 5.601772 3.855283 2.457630 9.959057 8.468991 1.412395 2.825389 10.860740 0.000000 4.244324 9.390318 11.569251 9.059831 5.033883 7.678554 6.280954 5.324529 7.483279 6.705903 3.814320 2.457418 11.286934 9.758427 2.828941 1.408822 12.002356 2.449496 0.000000 5.054189 9.139474 11.639375 9.029645 5.308789 7.711462 6.611695 5.351359 7.687603 6.640307 4.343144 2.839759 11.125316 9.606409 2.449828 2.447133 11.979385 1.414079 1.416462 0.000000 10.556094 4.870143 2.428513 4.433347 8.597910 5.806254 7.824870 8.117323 6.441559 6.789396 10.063473 11.108456 2.592707 3.950230 11.105790 12.339600 1.515043 12.312607 13.427945 13.418128 0.000000 2.527359 6.435036 6.160423 4.599534 2.167456 3.450178 1.094675 3.427428 2.176088 3.927322 2.672371 4.113434 7.037575 5.910137 4.824801 5.106309 7.054776 6.210868 6.431805 6.904494 8.461731 0.000000 4.002776 4.711808 7.325274 4.654184 2.182572 3.429956 3.437857 1.094766 3.910702 2.159221 2.805869 2.810404 6.685367 5.138926 2.683825 3.922995 7.534544 3.726591 4.689310 4.610032 8.914562 4.334337 0.000000 4.895625 4.901433 3.667671 2.629916 3.448915 2.186230 2.169168 3.913269 1.096838 3.451837 4.675043 5.988400 4.818680 4.012134 6.336302 7.177260 4.625021 7.731579 8.431441 8.676508 6.020054 2.512475 5.007477 0.000000 5.793309 2.213498 5.420608 2.749438 3.460744 2.176051 3.924015 2.182651 3.445688 1.091228 4.749781 5.175273 4.309937 2.776108 4.905516 6.379649 5.348098 5.920672 7.180164 6.982311 6.658221 5.018192 2.498340 4.349429 0.000000 6.775641 3.224276 1.859596 1.037684 4.799911 2.107824 3.965839 4.551992 2.567810 3.408803 6.258643 7.347112 2.515557 2.043680 7.403829 8.621222 2.443047 8.697004 9.748404 9.784835 3.928805 4.664339 5.517821 2.316756 3.772715 0.000000 9.317164 2.886515 2.931557 2.977624 7.063155 4.289531 6.567634 6.363303 5.258578 4.999578 8.551934 9.327128 1.111865 2.149068 8.995843 10.670893 2.134939 10.068106 11.582155 11.310979 3.066437 7.395464 7.053912 5.187580 4.715010 2.983696 0.000000 9.636026 2.537722 3.312369 3.333877 7.392952 4.622031 7.023532 6.545578 5.744717 5.139795 8.874283 9.642520 1.102754 2.145130 9.421149 10.888604 2.179791 10.473963 11.801984 11.614656 2.666747 7.914973 7.128649 5.780855 4.663139 3.505279 1.765481 0.000000 3.975407 6.249600 8.465292 5.891148 2.830146 4.653212 3.959517 2.705458 4.729506 3.755383 2.800427 2.184782 7.977083 6.529092 1.094941 3.445073 8.813107 2.174308 3.923490 3.439492 10.291823 4.534932 2.435351 5.703949 4.236738 6.611923 8.053579 8.593643 0.000000 2.550723 9.019941 10.536253 8.278372 4.084786 6.870301 5.088367 4.789055 6.397486 6.168151 2.672170 2.166386 10.647858 9.169262 3.433821 1.095053 11.117587 3.920003 2.186803 3.447678 12.508057 5.023329 4.497968 7.228860 6.862346 8.819679 11.076166 11.227646 4.337813 0.000000 5.764689 8.065388 10.817130 8.171224 5.180748 7.009750 6.411669 4.902270 7.214587 5.920835 4.740680 3.448551 10.037930 8.592150 2.175610 3.920856 11.040158 1.095600 3.443021 2.179637 12.481163 6.904887 4.204698 8.202021 6.105459 8.972159 10.045814 10.523027 2.499974 5.015310 0.000000 4.912166 10.366628 12.520524 10.042704 5.974535 8.655340 7.183232 6.305218 8.420868 7.689686 4.682602 3.448861 12.278775 10.746031 3.924473 2.174149 12.967671 3.442429 1.095532 2.181372 14.375846 7.257740 5.657877 9.347234 8.154423 10.719212 12.611539 12.772854 5.018995 2.523395 4.348710 0.000000 6.122934 9.961167 12.635218 9.994349 6.382794 8.707108 7.691704 6.345612 8.741199 7.588204 5.438848 3.935641 12.014263 10.500296 3.442426 3.440035 12.929920 2.180066 2.182658 1.095885 14.359615 7.990967 5.541520 9.736800 7.843965 10.777857 12.166919 12.464623 4.343403 4.356261 2.511277 2.513738 0.000000 10.707711 4.879657 3.075534 4.727405 8.768161 6.034278 8.087839 8.212749 6.751100 6.892127 10.213231 11.238348 2.945829 4.131387 11.289101 12.407761 2.153487 12.476533 13.487816 13.522019 1.107752 8.763457 8.942484 6.426786 6.680403 4.365302 3.660874 2.690692 10.538568 12.541283 12.680880 14.398223 14.455214 0.000000 10.868521 5.814637 2.568038 5.031333 9.056065 6.347929 8.145345 8.727040 6.772483 7.459747 10.487783 11.624486 3.520117 4.790970 11.702088 12.841561 2.162134 12.959020 13.989131 14.046041 1.100435 8.662000 9.592859 6.190227 7.454113 4.343118 3.912893 3.741681 10.899898 12.945931 13.172996 14.924597 15.019119 1.797117 0.000000 11.304796 5.088309 3.222812 4.988438 9.242861 6.401805 8.534842 8.669419 7.142615 7.298418 10.730784 11.693763 2.779282 4.301012 11.569611 12.965098 2.172836 12.719321 13.992594 13.881660 1.105551 9.218701 9.416638 6.771927 7.057801 4.580859 2.924019 2.663041 10.701602 13.208154 12.797563 14.968984 14.784597 1.775496 1.808613 0.000000 C17H15NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:21,20,18,19,15,16,7,8,9,10,13,17,12,5,6,14,11,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1,21.1/rA:36O1O1O1NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s5;s6s7;s6s8;s1s5;s11;;s2s4s13;s12;s12;s3s13;s15;s16;s18s19;s17;s7;s8;s9;s10;s4;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9505689 0.1051591 0.0968352 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 9803 LenP2D= 31153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.67D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.649254396220 -934.890206471240 0.759047924980 -933.244358889891 1.645847581349 -935.868551605137 -2.624192715246 -936.016849778632 -0.148298173495 -936.041370633309 -0.024520854677 -936.055024891657 -0.013654258348 -936.056392419793 -0.001367528136 -936.056510466342 -0.000118046549 -936.056555718607 -0.000045252264 -936.056642460738 -0.000086742131 -936.056688374700 -0.000045913962 -936.056694415470 -0.000006040770 -936.056748319944 -0.000053904474 -936.056748419086 -0.000000099142 -936.056748629092 -0.000000210006 -936.056748736208 -0.000000107116 -936.056748787152 -0.000000050944 -936.056748788730 -0.000000001579 -936.056748788825 -0.000000000095 -936.056748788870 -0.000000000045 -936.056748788851 0.000000000018 -936.056748789 22 9.314617504982e+02 -5.088439413427e+03 1.767841993426e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207160. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.44D+02 1.79D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.88D+02 2.28D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.97D-01 7.21D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.05D-04 1.59D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.53D-08 1.81D-05. 12 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 4.85D-12 3.63D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.67D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.187 3.069 197.222 -11.007 -2.097 108.718 547.470 33.482 478.952 -35.723 3.062 194.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2602.500S 2018-03-26T18:31:00.000+02:00 -18.79749 -18.75402 -18.74424 -14.04823 -10.03303 -10.02537 -9.98240 -9.96676 -9.94353 -9.92890 -9.91962 -9.91773 -9.91725 -9.91680 -9.91631 -9.91558 -9.91411 -9.91385 -9.91249 -9.91048 -9.90866 -0.99328 -0.96622 -0.93767 -0.87405 -0.78567 -0.78114 -0.74197 -0.70886 -0.69267 -0.68550 -0.68137 -0.67417 -0.60760 -0.57199 -0.56833 -0.55078 -0.53207 -0.51931 -0.50417 -0.49436 -0.47188 -0.45925 -0.44906 -0.43611 -0.42725 -0.41303 -0.40926 -0.40695 -0.40013 -0.39385 -0.39068 -0.38070 -0.37940 -0.37427 -0.37036 -0.36514 -0.35980 -0.35009 -0.34345 -0.33754 -0.32949 -0.31895 -0.31558 -0.30437 -0.30293 -0.27508 -0.24529 -0.23704 -0.23322 -0.23229 -0.22083 -0.20893 -0.19539 -0.10230 -0.09861 -0.05954 -0.04808 -0.04044 -0.02614 0.01685 0.05981 0.08206 0.08389 0.08973 0.09731 0.10123 0.10240 0.11295 0.11538 0.12660 0.13256 0.13534 0.13858 0.14669 0.15109 0.15422 0.15546 0.16411 0.16653 0.17574 0.18721 0.19716 0.19885 0.21390 0.21477 0.21866 0.22536 0.23335 0.23904 0.24392 0.25018 0.25510 0.25854 0.26709 0.27286 0.28159 0.28359 0.29184 0.29494 0.29805 0.30969 0.31480 0.32026 0.33013 0.33735 0.33966 0.34555 0.35016 0.35767 0.36122 0.36609 0.37327 0.37598 0.37896 0.38259 0.38762 0.39017 0.39376 0.40162 0.40972 0.41125 0.41499 0.42157 0.43057 0.43319 0.44653 0.45190 0.46022 0.46134 0.46747 0.48666 0.49208 0.50299 0.50716 0.51135 0.53365 0.53952 0.55857 0.57588 0.58481 0.59968 0.60880 0.61636 0.62332 0.63032 0.64063 0.64445 0.65961 0.66783 0.68193 0.70365 0.71275 0.73020 0.75521 0.78182 0.78734 0.80347 0.80584 0.82476 0.84820 0.86517 0.86939 0.89924 0.90674 0.91127 0.92200 0.93533 0.93947 0.94983 0.96003 0.97395 0.98839 0.99598 1.00356 1.03152 1.03711 1.05290 1.06113 1.06968 1.08834 1.10317 1.12631 1.12989 1.17317 1.18560 1.20363 1.25440 1.25793 1.30373 1.31099 1.32943 1.38641 1.41916 1.47297 1.49036 1.60467 1.66927 1.69414 22.26502 22.35818 22.41312 22.44860 22.51386 22.54814 22.56344 22.57009 22.58534 22.60266 22.60885 22.64596 22.67025 22.68643 22.72910 22.77034 22.77854 31.50340 41.48244 41.54252 41.55470 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N 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 -0.232310 -0.250179 -0.249463 -0.454589 0.315792 0.473905 -0.350346 -0.364623 -0.455891 -0.364543 0.001133 0.294659 -0.623052 0.181290 -0.373242 -0.361553 0.285531 -0.237155 -0.232565 -0.230942 -0.763055 0.273327 0.267724 0.238696 0.307689 0.364903 0.274534 0.268914 0.267565 0.270717 0.230891 0.231487 0.231840 0.252832 0.264357 0.245719 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.232310 -0.250179 -0.249463 -0.089685 0.315792 0.473905 -0.077019 -0.096899 -0.217195 -0.056854 0.001133 0.294659 -0.079604 0.181290 -0.105676 -0.090835 0.285531 -0.006264 -0.001078 0.000898 -0.000147 0.00000 -1.95470154e+00 -1.04437493e+00 3.81474447e-01 3.54186875e+02 3.06872426e+00 1.97222403e+02 -1.10066733e+01 -2.09729707e+00 1.08718195e+02 -7.8522 -3.4570 -0.4970 -0.0010 -0.0008 -0.0003 17.6131 37.9366 42.9282 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5810 37.9211 42.8527 46.2838 72.2788 77.0589 87.2433 101.9220 138.9766 145.8063 173.2012 200.5102 221.0985 256.3894 298.4987 314.0702 353.3272 377.4110 388.1976 403.4962 418.4008 437.9019 451.0312 506.0444 539.2659 561.5123 570.8834 607.7629 613.5760 631.1412 665.5997 686.3720 705.3942 724.8471 753.7765 800.5138 815.9158 830.5329 844.4227 860.4512 878.0898 885.8037 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