Gaussian 09 GINC-KIMIK2020 CBGUSER 000200154 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.14579999999995 1 1 AuxInfo=1/0/N:13,14,12,5,11,8,6,7,9,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30NC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4s6;s3;s9;s7s10;s4;s5;s10;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2730.inp" -scrdir="/scratch/" chk=000200154.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 000200154 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 2 4 5 3 7 6 9 8 12 13 15 16 8 17 11 18 19 10 20 11 14 21 22 23 24 25 26 27 28 29 30 1.4207 1.3678 1.5061 1.4226 1.428 1.43 1.4239 1.4251 1.4848 1.5187 1.1162 1.1196 1.3706 1.098 1.3731 1.0943 1.0977 1.3815 1.0941 1.4327 1.4855 1.0963 1.1054 1.1073 1.1063 1.1003 1.1037 1.0985 1.101 1.1036 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 6 1 1 8 1 1 1 13 13 15 3 3 8 2 2 11 4 4 6 3 3 10 9 9 11 7 7 10 4 4 4 22 22 23 5 5 5 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 5 3 7 7 6 9 9 8 12 12 13 15 16 15 16 16 8 17 17 11 18 18 6 19 19 10 20 20 11 14 14 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 120.8115 118.778 120.3791 119.3033 121.5736 119.1228 119.1567 119.3824 121.4609 119.7754 120.714 119.5084 110.7232 109.6636 109.043 111.3346 110.8086 105.1023 119.7346 119.2271 121.0382 120.1444 120.1317 119.7238 121.2081 118.1434 120.6484 121.0421 118.5267 120.4312 118.9957 121.9554 119.0489 121.3126 120.15 118.5374 113.3315 112.4766 112.7934 105.2846 107.0968 105.2125 112.8724 110.6608 113.2753 106.3321 106.8944 106.345 113.533 111.9084 111.88 106.2905 106.281 106.461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 2 2 5 5 2 2 2 4 4 4 1 1 7 7 1 1 3 3 2 2 9 9 2 2 6 6 1 1 12 12 1 1 1 8 8 8 1 1 1 15 15 15 16 16 16 3 3 17 17 2 2 18 18 3 3 20 20 9 9 14 14 9 9 9 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 10 2 2 2 2 4 4 4 4 5 5 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 3 7 3 7 8 12 8 12 13 15 16 13 15 16 6 9 6 9 11 18 11 18 8 17 8 17 10 20 10 20 6 19 6 19 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 19 4 19 10 21 10 21 11 14 11 14 7 21 7 21 28 29 30 28 29 30 -1.0322 179.1839 -179.0007 1.2155 1.241 -179.2968 179.177 -1.3608 88.8669 -147.8855 -33.3008 -89.1107 34.137 148.7216 0.2963 -179.799 -179.9145 -0.0099 179.8139 -0.0936 0.0297 -179.8778 0.2028 -179.8624 -179.6999 0.235 -0.0366 179.9472 179.8658 -0.1504 -0.7285 179.3363 179.8028 -0.1325 55.9386 175.2229 -65.9682 -124.5978 -5.3134 113.4954 -59.4605 -178.4896 62.1951 178.2626 59.2336 -60.0818 61.6687 -57.3603 -176.6757 0.0001 179.9338 -179.9335 0.0002 -0.0043 179.9982 179.9036 -0.0939 0.0618 -179.9863 -179.9217 0.0302 -0.0416 179.9559 -179.995 0.0026 0.2497 120.5752 -120.0425 -179.7984 -59.4729 59.9094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6383 LenP2D= 21737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.79D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00526 0.00820 0.00957 0.01241 0.01555 0.01581 0.01725 0.01756 0.01892 0.01898 0.01947 0.02021 0.02042 0.02083 0.02114 0.02149 0.02202 0.02420 0.04599 0.05219 0.05466 0.05777 0.07175 0.07191 0.07370 0.07425 0.09392 0.12029 0.13871 0.15845 0.15966 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16019 0.16109 0.16199 0.16608 0.22335 0.22382 0.22776 0.23556 0.24700 0.24844 0.24915 0.25040 0.26949 0.30349 0.31635 0.31865 0.32319 0.32854 0.32951 0.33049 0.33272 0.33288 0.33294 0.33520 0.33569 0.33650 0.33893 0.33936 0.33987 0.34066 0.34184 0.34371 0.34643 0.35586 0.37965 0.39791 0.40122 0.40448 0.41716 0.41833 0.47262 0.48195 0.49537 0.49755 0.56318 RFO step: Lambda=-9.20858296D-08. 1 2 3 0.00125728 0.00000171 0.00000000 0.00000164 0.00000006 0.00000006 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 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 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 2.67369 2.60349 2.84852 2.73054 2.69401 2.69550 2.70356 2.68630 2.85058 2.91277 2.07656 2.08045 2.63439 2.06921 2.64157 2.06228 2.06303 2.64476 2.07070 2.71436 2.85700 2.07107 2.08585 2.07897 2.09144 2.08402 2.08552 2.08565 2.08182 2.08937 2.08946 2.12677 2.06887 2.08717 2.07713 2.13581 2.07024 2.07004 2.08953 2.12362 2.08181 2.10564 2.09569 1.96137 1.88225 1.88093 1.92955 1.94857 1.85668 2.09778 2.08571 2.09968 2.09232 2.12408 2.06676 2.11252 2.05999 2.11066 2.12320 2.06390 2.09609 2.05122 2.13476 2.09721 2.13980 2.07185 2.07153 1.96683 1.91144 1.95214 1.87899 1.87979 1.87075 1.95689 1.90410 1.94870 1.88540 1.88520 1.88102 1.95444 1.93803 1.93737 1.88335 1.88273 1.86432 -0.02844 3.11408 -3.14046 0.00206 0.02056 -3.13006 3.13227 -0.01834 1.44856 -2.70352 -0.70559 -1.66414 0.46696 2.46490 0.01652 -3.12891 -3.12597 0.01179 3.12913 -0.02073 -0.01154 3.12179 0.00234 3.13872 -3.13534 0.00104 -0.00351 3.13801 3.13412 -0.00754 -0.00073 3.13774 -3.13335 0.00512 0.91798 3.00896 -1.20292 -2.23271 -0.14173 1.92958 -1.05256 -3.14030 1.06571 3.12659 1.03885 -1.03832 1.06329 -1.02445 -3.10162 -0.01049 3.13432 3.13636 -0.00202 0.00309 -3.14069 -3.13051 0.00889 -0.00495 3.13875 3.13672 -0.00276 0.00528 -3.13413 -3.13837 0.00541 0.00331 2.10994 -2.10207 -3.13612 -1.02949 1.04168 0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00005 0.00001 0.00002 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 0.00007 0.00011 0.00002 -0.00006 -0.00004 -0.00005 0.00003 0.00003 -0.00003 -0.00002 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00008 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00013 -0.00011 -0.00004 0.00008 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00013 -0.00011 0.00000 -0.00012 0.00009 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00005 -0.00006 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00002 -0.00004 0.00001 0.00012 -0.00013 -0.00017 0.00011 0.00008 0.00000 -0.00006 -0.00002 -0.00005 0.00009 0.00001 0.00005 -0.00010 -0.00003 -0.00004 0.00008 0.00007 0.00003 -0.00037 -0.00029 -0.00074 -0.00066 0.00033 0.00028 0.00070 0.00066 0.00090 0.00075 0.00070 0.00054 0.00039 0.00034 0.00012 0.00016 0.00004 0.00008 -0.00011 -0.00023 -0.00002 -0.00015 0.00017 0.00006 0.00013 0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00008 0.00001 0.00012 -0.00284 -0.00271 -0.00291 -0.00288 -0.00275 -0.00295 -0.00035 -0.00041 -0.00043 -0.00021 -0.00027 -0.00029 -0.00019 -0.00025 -0.00027 -0.00022 -0.00033 -0.00011 -0.00022 -0.00008 -0.00006 0.00005 0.00006 -0.00007 -0.00002 -0.00006 -0.00002 0.00012 0.00011 0.00008 0.00006 0.00005 0.00007 0.00006 0.00010 0.00012 0.00010 -0.00002 -0.00003 -0.00002 -0.00008 -0.00006 0.00004 0.00006 0.00009 0.00011 -0.00001 0.00012 0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00001 0.00000 0.00005 0.00008 0.00002 -0.00004 -0.00002 0.00004 0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00006 -0.00007 -0.00002 -0.00005 0.00008 0.00007 -0.00001 -0.00006 0.00001 0.00010 -0.00011 0.00008 -0.00006 -0.00018 0.00033 -0.00018 0.00000 -0.00004 -0.00006 0.00011 -0.00008 0.00006 0.00002 -0.00003 -0.00011 0.00014 0.00001 -0.00002 0.00001 -0.00008 0.00014 -0.00006 0.00009 0.00002 -0.00011 0.00025 -0.00002 -0.00015 0.00009 -0.00020 0.00002 0.00005 -0.00010 0.00017 -0.00003 -0.00010 0.00001 0.00003 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00016 0.00033 -0.00038 -0.00021 -0.00010 -0.00075 0.00045 -0.00020 0.00023 0.00065 0.00053 -0.00030 0.00012 0.00000 -0.00002 0.00001 -0.00019 -0.00015 -0.00002 0.00004 0.00015 0.00021 -0.00017 0.00015 -0.00021 0.00011 0.00005 0.00003 0.00009 0.00007 -0.00010 -0.00010 0.00054 0.00054 -0.00086 -0.00059 -0.00067 -0.00151 -0.00124 -0.00132 0.00042 0.00049 0.00045 0.00021 0.00029 0.00024 0.00011 0.00019 0.00014 0.00023 0.00024 -0.00009 -0.00008 -0.00005 -0.00006 -0.00011 -0.00012 0.00005 -0.00009 0.00007 -0.00007 -0.00005 -0.00004 0.00008 0.00010 0.00016 0.00020 0.00014 0.00002 0.00006 -0.00001 0.00000 0.00003 0.00005 0.00002 -0.00004 -0.00002 0.00002 0.00004 0.00014 0.00002 0.00008 0.00001 0.00006 -0.00001 0.00008 -0.00002 0.00000 0.00005 0.00001 0.00003 0.00007 0.00002 -0.00012 -0.00001 0.00007 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00019 -0.00018 -0.00006 0.00003 0.00003 0.00008 0.00001 -0.00009 0.00003 0.00009 -0.00012 0.00021 -0.00017 -0.00018 0.00021 -0.00009 0.00000 -0.00003 -0.00003 0.00006 -0.00008 0.00012 -0.00004 -0.00004 -0.00010 0.00014 0.00002 -0.00001 -0.00001 -0.00010 0.00010 -0.00001 0.00011 -0.00002 -0.00009 0.00037 -0.00015 -0.00032 0.00020 -0.00011 0.00001 -0.00001 -0.00012 0.00012 0.00006 -0.00009 0.00006 -0.00007 -0.00005 -0.00006 0.00011 0.00009 0.00000 -0.00021 0.00004 -0.00112 -0.00087 0.00022 -0.00046 0.00115 0.00046 0.00113 0.00140 0.00123 0.00023 0.00051 0.00034 0.00009 0.00017 -0.00015 -0.00007 -0.00013 -0.00019 0.00012 0.00006 0.00000 0.00021 -0.00008 0.00013 0.00002 0.00000 0.00010 0.00008 -0.00012 -0.00002 0.00056 0.00066 -0.00370 -0.00331 -0.00358 -0.00439 -0.00400 -0.00428 0.00007 0.00009 0.00002 0.00000 0.00002 -0.00005 -0.00008 -0.00006 -0.00013 0.00001 -0.00009 -0.00020 -0.00030 -0.00013 -0.00013 -0.00006 -0.00006 -0.00002 -0.00011 0.00000 -0.00009 0.00007 0.00007 0.00016 0.00016 0.00022 0.00027 0.00019 0.00012 0.00017 0.00010 2.67368 2.60352 2.84857 2.73057 2.69397 2.69548 2.70358 2.68634 2.85072 2.91279 2.07664 2.08045 2.63445 2.06920 2.64164 2.06227 2.06303 2.64481 2.07072 2.71439 2.85707 2.07109 2.08573 2.07896 2.09152 2.08402 2.08550 2.08563 2.08181 2.08937 2.08946 2.12678 2.06906 2.08699 2.07707 2.13585 2.07027 2.07012 2.08954 2.12352 2.08184 2.10573 2.09557 1.96158 1.88208 1.88075 1.92976 1.94848 1.85668 2.09776 2.08568 2.09974 2.09224 2.12420 2.06672 2.11248 2.05990 2.11080 2.12322 2.06388 2.09608 2.05112 2.13486 2.09720 2.13991 2.07183 2.07144 1.96721 1.91129 1.95182 1.87919 1.87967 1.87076 1.95688 1.90397 1.94881 1.88546 1.88510 1.88108 1.95437 1.93798 1.93731 1.88346 1.88282 1.86432 -0.02865 3.11412 -3.14158 0.00119 0.02078 -3.13052 3.13342 -0.01788 1.44969 -2.70212 -0.70436 -1.66391 0.46747 2.46523 0.01661 -3.12874 -3.12611 0.01172 3.12900 -0.02092 -0.01142 3.12185 0.00234 3.13893 -3.13541 0.00117 -0.00349 3.13801 3.13422 -0.00747 -0.00085 3.13772 -3.13279 0.00578 0.91428 3.00565 -1.20651 -2.23710 -0.14572 1.92530 -1.05249 -3.14021 1.06573 3.12659 1.03887 -1.03837 1.06321 -1.02450 -3.10175 -0.01048 3.13423 3.13616 -0.00232 0.00296 -3.14082 -3.13057 0.00883 -0.00497 3.13864 3.13672 -0.00285 0.00535 -3.13405 -3.13821 0.00557 0.00352 2.11021 -2.10188 -3.13600 -1.02931 1.04178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.006581 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.941540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 2 4 5 3 7 6 9 8 12 13 15 16 8 17 11 18 19 10 20 11 14 21 22 23 24 25 26 27 28 29 30 1.4149 1.3777 1.5074 1.4449 1.4256 1.4264 1.4307 1.4215 1.5085 1.5414 1.0989 1.1009 1.3941 1.095 1.3979 1.0913 1.0917 1.3995 1.0958 1.4364 1.5119 1.096 1.1038 1.1001 1.1067 1.1028 1.1036 1.1037 1.1017 1.1056 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 3 2 2 6 1 1 8 1 1 1 13 13 15 3 3 8 2 2 11 4 4 6 3 3 10 9 9 11 7 7 10 4 4 4 22 22 23 5 5 5 25 25 26 10 10 10 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 5 5 3 7 7 6 9 9 8 12 12 13 15 16 15 16 16 8 17 17 11 18 18 6 19 19 10 20 20 11 14 14 10 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 121.8547 118.5377 119.586 119.0109 122.3732 118.6159 118.6044 119.721 121.6742 119.2792 120.6444 120.0744 112.3781 107.8452 107.7694 110.5551 111.645 106.3797 120.1941 119.5024 120.3028 119.8809 121.701 118.4164 121.0387 118.029 120.9321 121.6505 118.2526 120.097 117.5261 122.3126 120.1612 122.6015 118.7084 118.69 112.6913 109.5173 111.8492 107.6582 107.7038 107.1858 112.1216 109.0968 111.6521 108.0257 108.0139 107.7743 111.9813 111.041 111.0034 107.9081 107.8723 106.8178 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 2 2 5 5 2 2 2 4 4 4 1 1 7 7 1 1 3 3 2 2 9 9 2 2 6 6 1 1 12 12 1 1 1 8 8 8 1 1 1 15 15 15 16 16 16 3 3 17 17 2 2 18 18 3 3 20 20 9 9 14 14 9 9 9 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 4 4 4 4 5 5 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 3 7 3 7 8 12 8 12 13 15 16 13 15 16 6 9 6 9 11 18 11 18 8 17 8 17 10 20 10 20 6 19 6 19 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 19 4 19 10 21 10 21 11 14 11 14 7 21 7 21 28 29 30 28 29 -1.6297 178.4237 -179.9351 0.1183 1.1778 -179.3391 179.4658 -1.051 82.9966 -154.9004 -40.4271 -95.3482 26.7548 141.2281 0.9465 -179.2732 -179.1048 0.6754 179.2857 -1.1877 -0.6611 178.8655 0.1342 179.8353 -179.6416 0.0596 -0.2012 179.7945 179.5721 -0.4322 -0.0416 179.7794 -179.5277 0.2933 52.5962 172.4006 -68.9224 -127.9248 -8.1204 110.5567 -60.3074 -179.9259 61.0608 179.1403 59.5218 -59.4916 60.9221 -58.6965 -177.7098 -0.6011 179.5831 179.7001 -0.1157 0.177 -179.9484 -179.365 0.5096 -0.2835 179.8372 179.7208 -0.1584 0.3024 -179.5722 -179.8156 0.3098 0.1896 120.8909 -120.4398 -179.6866 -58.9853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:13,14,12,5,11,8,6,7,9,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30NC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4s6;s3;s9;s7s10;s4;s5;s10;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.420652 0.000000 2.453621 1.422578 0.000000 1.367764 2.424792 2.818351 0.000000 1.506149 2.519311 3.825374 2.494570 0.000000 2.814600 2.459821 1.429973 2.435906 4.320582 0.000000 2.486301 1.427964 2.457660 3.734790 2.895387 3.761779 0.000000 2.416134 2.803335 2.422298 1.425115 3.805536 1.370596 4.231120 0.000000 3.752486 2.457418 1.423903 4.242015 4.976411 2.489521 2.816168 3.731192 0.000000 4.255246 2.834809 2.442280 5.079308 5.167611 3.753105 2.445966 4.864567 1.381483 0.000000 3.733197 2.427735 2.810412 4.852505 4.268441 4.240211 1.373129 5.049225 2.424831 1.432657 0.000000 2.479894 3.791728 4.302906 1.484785 2.888061 3.780339 4.965864 2.513962 5.726679 6.535541 6.191473 0.000000 2.488699 3.307141 4.548655 3.292327 1.518672 5.047381 3.495448 4.536553 5.612692 5.718277 4.768573 3.495022 0.000000 5.740324 4.319718 3.817567 6.540322 6.606477 4.996973 3.785866 6.214153 2.507512 1.485529 2.515169 8.006272 7.094205 0.000000 2.155394 3.384523 4.567008 2.658310 1.116177 4.821044 3.891203 4.055019 5.806942 6.102518 5.254152 2.519660 2.187606 7.552244 0.000000 2.149994 2.645314 4.040464 3.349160 1.119628 4.806898 2.508549 4.528759 4.974681 4.902929 3.811951 3.889534 2.183580 6.257930 1.775000 0.000000 3.912630 3.451642 2.187202 3.438158 5.418612 1.098040 4.641515 2.153178 2.721376 4.098126 4.882033 4.666465 6.108073 5.111459 5.898545 5.882484 0.000000 2.733923 2.192164 3.452491 4.096105 2.525868 4.647936 1.094348 4.883679 3.910423 3.435827 2.138504 5.093492 3.015309 4.653412 3.508769 1.857962 5.603475 0.000000 3.394053 3.900529 3.427113 2.170604 4.664189 2.148779 5.328442 1.097665 4.633914 5.852123 6.126845 2.693788 5.330206 7.140653 4.735441 5.467718 2.496314 5.959380 0.000000 4.621613 3.440389 2.170814 4.872723 5.944583 2.705103 3.910171 4.068494 1.094065 2.153268 3.426621 6.332177 6.573165 2.740265 6.717322 6.012461 2.474537 5.004459 4.789150 0.000000 4.627444 3.426239 3.906590 5.832824 4.905428 5.336466 2.144681 6.122540 3.407565 2.180636 1.096332 7.106977 5.291786 2.698657 5.892100 4.274346 5.958764 2.466380 7.206634 4.321099 0.000000 2.818940 4.170077 4.853865 2.174029 2.819497 4.482915 5.187550 3.299387 6.250441 6.945039 6.465749 1.105355 2.948770 8.418667 2.485684 3.914992 5.399444 5.161209 3.518637 6.923234 7.307267 0.000000 3.409147 4.588548 4.822668 2.165102 3.984997 3.989682 5.869316 2.621135 6.224369 7.188525 7.015620 1.107261 4.494584 8.623627 3.606125 4.983040 4.680541 6.103645 2.328219 6.672977 7.986397 1.758726 0.000000 2.875493 4.211806 4.846841 2.168219 2.966154 4.428629 5.261362 3.229067 6.245924 6.970665 6.525246 1.106287 3.841442 8.441088 2.234472 3.799902 5.323465 5.265641 3.407323 6.895460 7.381922 1.778954 1.758622 0.000000 2.776273 3.129940 4.308345 3.732998 2.194518 5.004583 3.062403 4.763126 5.168998 5.126979 4.164998 4.250532 1.100276 6.413944 3.122422 2.571133 6.010068 2.642080 5.643205 6.139441 4.615861 3.774800 5.194949 4.730851 0.000000 3.452247 4.254765 5.567234 4.260800 2.169610 6.116331 4.214052 5.571250 6.576846 6.546587 5.453387 4.244742 1.103661 7.870941 2.530669 2.512523 7.187786 3.495312 6.331449 7.574523 5.809918 3.592033 5.250260 4.398855 1.763980 0.000000 2.802714 3.794850 4.830750 3.158689 2.198050 5.049209 4.278290 4.348378 5.996396 6.299566 5.524810 3.074968 1.098480 7.696257 2.572290 3.122023 6.057722 3.980375 4.971404 6.855944 6.148189 2.284057 3.923065 3.615914 1.766279 1.762692 0.000000 6.281357 4.886036 4.082432 6.896401 7.311351 5.029624 4.615970 6.346199 2.661287 2.173747 3.461881 8.380888 7.826909 1.101026 8.218575 7.067447 4.903591 5.570709 7.164124 2.429162 3.780626 8.863181 8.879689 8.866186 7.174327 8.678196 8.328337 0.000000 6.227041 4.830038 4.470614 7.097389 6.973245 5.680298 4.137374 6.852896 3.248364 2.155925 2.835041 8.536664 7.245712 1.103558 7.992453 6.622384 5.831164 4.883411 7.796241 3.516583 2.747260 8.826626 9.185949 9.032927 6.435853 7.967131 7.850301 1.764018 0.000000 6.225569 4.829730 4.468290 7.099148 6.979136 5.677578 4.139028 6.852280 3.245157 2.155645 2.837623 8.540424 7.592117 1.103650 7.871949 6.477009 5.826638 4.885496 7.795474 3.511211 2.752269 8.997018 9.207600 8.852502 6.969816 8.287601 8.294027 1.763982 1.768084 0.000000 1.3036163 0.4931730 0.3720893 -10.07763 -10.06927 -10.05768 -10.05626 -10.05258 -10.04733 -10.04645 -10.02727 -10.00314 -1.08034 -0.94369 -0.91550 -0.87462 -0.84947 -0.83243 -0.81085 -0.76352 -0.74662 -0.73097 -0.69696 -0.68720 -0.64724 -0.62434 -0.59844 -0.58534 -0.56653 -0.55488 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3.469127 2.175233 4.901337 5.964671 2.709786 3.932624 4.097464 1.095768 2.167376 3.429796 6.386421 6.595486 2.776827 6.717760 6.037081 2.483993 5.023028 4.812684 0.000000 4.635618 3.430610 3.910610 5.854907 4.921026 5.336740 2.151030 6.141171 3.414622 2.185358 1.095962 7.143819 5.194707 2.744007 5.941413 4.372710 5.965430 2.443649 7.219220 4.334679 0.000000 2.815436 4.171147 4.891373 2.185956 2.774427 4.529804 5.177609 3.330896 6.295349 7.000767 6.483620 1.103782 3.059547 8.502847 2.296681 3.819968 5.445119 5.167262 3.558938 6.974211 7.305031 0.000000 3.400597 4.581290 4.826146 2.143511 3.970185 3.991733 5.862779 2.600499 6.234606 7.220744 7.023805 1.100143 4.605616 8.680190 3.505738 4.901760 4.673397 6.129142 2.311776 6.680432 7.984662 1.779142 0.000000 2.909011 4.237770 4.875241 2.177840 2.998474 4.441331 5.298366 3.222910 6.279563 7.033346 6.575599 1.106744 3.997865 8.526986 2.212901 3.727430 5.321404 5.346855 3.391190 6.919372 7.423670 1.784989 1.776152 0.000000 2.824796 3.097890 4.334962 3.856094 2.207322 5.082710 2.919286 4.880391 5.165433 5.078492 4.043039 4.414151 1.102816 6.382448 3.113153 2.580171 6.091432 2.435516 5.779011 6.158420 4.433782 3.938208 5.340496 4.887695 0.000000 3.474161 4.239804 5.592372 4.315465 2.169527 6.157108 4.162649 5.622482 6.596340 6.559553 5.428060 4.316435 1.103609 7.907926 2.508757 2.520919 7.229232 3.431221 6.390585 7.603335 5.746907 3.641298 5.315700 4.495746 1.785325 0.000000 2.823875 3.742700 4.823022 3.257422 2.202112 5.087454 4.164629 4.427155 5.965960 6.247879 5.424997 3.250784 1.103676 7.661926 2.547311 3.121160 6.093962 3.861406 5.076220 6.839827 6.007872 2.467379 4.076008 3.831305 1.785247 1.783172 0.000000 6.319029 4.933137 4.105438 6.946093 7.357400 5.049636 4.662403 6.392063 2.677184 2.178573 3.481965 8.454060 7.832090 1.101650 8.264994 7.147550 4.926966 5.599216 7.202937 2.443115 3.817241 8.925528 8.905090 8.915683 7.150084 8.704622 8.285927 0.000000 6.286310 4.891788 4.513831 7.169776 7.042851 5.720021 4.195099 6.918584 3.282767 2.169905 2.864637 8.631176 7.243316 1.105649 8.064915 6.756749 5.872834 4.912306 7.854052 3.549968 2.783514 8.903864 9.229972 9.116022 6.392972 8.000309 7.787733 1.784704 0.000000 6.277191 4.887175 4.510174 7.166098 7.034239 5.718421 4.196246 6.918167 3.279864 2.169468 2.868764 8.626756 7.574564 1.105696 7.955757 6.569603 5.872895 4.919285 7.855945 3.546819 2.794787 9.057042 9.255289 8.921508 6.890487 8.287639 8.239916 1.784335 1.775512 0.000000 1.2813751 0.4875752 0.3664899 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6381 LenP2D= 21666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.10D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.509683147135 -558.497763982926 0.011919164208 -558.686474934927 -0.188710952001 -558.744800312363 -0.058325377436 -558.766540504848 -0.021740192484 -558.769049973876 -0.002509469028 -558.769226572026 -0.000176598150 -558.769282761715 -0.000056189689 -558.769285178531 -0.000002416816 -558.769450961895 -0.000165783365 -558.769451033373 -0.000000071477 -558.769451220949 -0.000000187576 -558.769451319256 -0.000000098307 -558.769451327309 -0.000000008053 -558.769451328389 -0.000000001081 -558.769451328429 -0.000000000040 -558.769451328434 -0.000000000005 -558.769451328 17 5.561374517137e+02 -3.006434320844e+03 1.028566841813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10791912e+00 -1.44031242e-01 -9.16357812e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007498389 -0.000466728 -0.004120204 -0.008188786 -0.013650497 -0.003110019 0.001589379 0.012377294 0.002370110 0.002234072 0.007102656 0.000771324 -0.001172097 -0.003850695 -0.016099611 0.020188694 0.001370679 0.000890843 -0.022329102 -0.005393028 -0.001848571 -0.019826798 0.003197561 0.000070561 -0.005576519 0.009054543 0.001186255 0.004988051 -0.007656159 -0.000948294 0.014795263 0.000816576 0.000876028 -0.020939976 0.001205547 0.000152837 -0.003181044 -0.011259293 0.010816513 0.018590080 0.002692750 0.001342260 0.007712512 0.002566217 0.006239063 -0.007145401 0.009230110 0.005852198 -0.001109761 -0.001850346 -0.000343671 0.003641566 0.000948075 0.001443636 0.001011929 -0.004153473 -0.000455076 0.000438723 0.000594551 0.000101752 -0.000974165 0.000187691 -0.000033628 0.001721057 -0.001909770 -0.001196316 0.006668004 -0.001259863 -0.000308097 0.001181818 -0.001803534 -0.000850529 0.003480518 0.000961032 -0.000332155 -0.000351281 0.000003650 -0.002541575 -0.002196367 0.003294397 0.000577635 -0.002102672 0.001982697 0.000206267 -0.000385346 -0.002378424 0.000848447 -0.000260738 -0.001954217 -0.001557984 0.022329102 0.006728642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.774414808881 -558.774431948912 -0.000017140031 -558.774431961928 -0.000000013016 -558.774431975227 -0.000000013299 -558.774431983547 -0.000000008320 -558.774431984031 -0.000000000484 -558.774431984051 -0.000000000020 -558.774431984061 -0.000000000010 -558.774431984 8 5.558537655307e+02 -2.996010403133e+03 1.023548896679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.242115 -10.133186 -10.117687 -10.092199 -10.080885 -10.080464 -10.070337 -10.061155 -10.060016 -10.055985 -10.050729 -10.048574 -10.028847 -10.007201 -1.076776 -0.938455 -0.911886 -0.870830 -0.846101 -0.828889 -0.807031 -0.761958 -0.745651 -0.729366 -0.698706 -0.686419 -0.645242 -0.621240 -0.596941 -0.582139 -0.564601 -0.552380 -0.547522 -0.544924 -0.529353 -0.517923 -0.511670 -0.503263 -0.497824 -0.488544 -0.482499 -0.473674 -0.461888 -0.455210 -0.449757 -0.439778 -0.439498 -0.430658 -0.375827 -0.359044 -0.254346 -0.201342 -0.174249 -0.116818 -0.076395 -0.057867 -0.046035 -0.040099 -0.031444 -0.026931 -0.025622 -0.009957 -0.005660 -0.001036 0.006893 0.008218 0.013445 0.016077 0.030268 0.032486 0.038096 0.051835 0.055676 0.067790 0.069951 0.079418 0.082387 0.088271 0.098386 0.104054 0.110160 0.121009 0.131249 0.137033 0.138398 0.149149 0.158348 0.167199 0.170753 0.183375 0.185976 0.190610 0.199743 0.210543 0.216735 0.224464 0.228890 0.229904 0.233408 0.244098 0.246209 0.255841 0.268193 0.273902 0.285795 0.291796 0.294730 0.305676 0.330203 0.336720 0.344042 0.363637 0.378853 0.396993 0.399879 0.406183 0.449492 0.470601 0.485768 0.501231 0.530095 0.561045 0.568478 0.575460 0.609991 0.655902 0.680810 0.735688 0.745693 0.773074 0.784771 0.798781 0.808558 0.840189 0.850067 0.861620 0.885175 0.897525 0.907891 0.925662 0.947411 0.955751 0.960324 0.966586 0.978761 1.002341 1.010655 1.042589 1.056897 1.079982 1.123239 1.126787 1.175350 1.198663 1.220383 1.268912 1.314215 1.406387 22.139455 22.297914 22.368514 22.387782 22.431225 22.437254 22.481148 22.495540 22.517030 22.533334 22.573820 22.592599 22.639971 31.342631 22.045554 15.956614 15.954357 15.957749 15.953338 15.953219 15.953528 15.955726 15.953560 15.954213 15.953263 15.954747 15.956753 15.955402 1.872160 1.541975 1.561705 1.560645 1.561463 1.580361 1.524018 1.534986 1.476362 1.501435 1.610675 1.401124 1.346574 1.266297 1.448561 1.229388 1.222915 1.181469 1.252064 1.295527 1.280155 1.032584 1.337271 1.098349 1.165490 1.189091 1.086745 1.169896 1.312714 1.118567 1.429517 1.219795 1.316084 1.234017 1.228943 1.279940 1.593582 1.511718 1.507730 1.660068 1.710770 1.231379 1.271230 1.388941 1.453766 1.362267 1.433059 1.278403 1.153009 1.164502 1.216677 1.237428 1.196546 1.220603 1.245123 1.240323 1.202349 1.210701 1.298059 0.953762 1.477663 1.140131 1.440296 1.182299 1.322220 1.315395 1.500511 1.343743 1.461079 1.160571 1.359429 1.509361 1.321796 1.597767 1.629557 1.540935 1.790488 1.489458 1.564663 1.917344 1.820516 1.634821 1.541064 1.687603 2.095535 2.276244 1.822988 1.783825 1.774811 1.938495 2.101421 2.098500 1.929200 1.475918 1.631423 2.441899 2.002546 1.889912 1.552332 2.744152 2.309172 1.621280 2.224538 2.809099 2.895955 2.543027 2.386743 2.280345 2.229109 2.013170 2.075386 2.300746 2.108581 2.850943 2.835079 3.001879 2.921291 2.907953 2.949867 2.896671 3.076198 2.811169 2.964726 2.777294 2.737683 2.631244 2.809877 2.594374 2.657186 2.651979 2.687453 2.739266 2.757309 2.803264 2.608900 2.685147 2.705261 2.816068 2.585410 2.868698 2.989825 2.840482 2.924507 3.737133 57.408702 57.410811 57.409289 57.410614 57.407061 57.406011 57.384095 57.386419 57.393464 57.398976 57.399269 57.390908 57.382283 80.070233 5.558537655307D+02 PT1373.200S Sun Nov 5 13:14:03 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.157838 0.215796 0.402815 0.356114 -0.385966 -0.246558 -0.298965 -0.317614 -0.587157 0.471649 -0.349166 -0.801645 -0.657105 -0.808496 0.262499 0.248903 0.280095 0.249104 0.267176 0.268492 0.267721 0.265500 0.277225 0.271835 0.251609 0.263658 0.236378 0.244231 0.254595 0.255116 1.00000 -10.08046 -10.07034 -10.06116 -10.06002 -10.05598 -10.05073 -10.04857 -10.02885 -10.00720 -1.07678 -0.93846 -0.91189 -0.87083 -0.84610 -0.82889 -0.80703 -0.76196 -0.74565 -0.72937 -0.69871 -0.68642 -0.64524 -0.62124 -0.59694 -0.58214 -0.56460 -0.55238 -0.54752 -0.54492 -0.52935 -0.51792 -0.51167 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.15928 0.83090 0.83544 0.74279 0.99098 1.00154 1.06099 0.05699 0.10464 0.37958 1.17434 0.81384 0.76078 0.37761 0.80888 0.95743 0.81370 0.00296 -0.11447 0.18608 1.17433 0.81385 0.75846 0.42253 0.93846 0.89946 0.78298 -0.14154 -0.24714 0.20102 1.17449 0.81399 0.77709 0.32241 0.91968 0.86772 0.73831 -0.09754 -0.02022 0.16848 1.17432 0.81419 0.73662 0.67371 0.93717 0.76704 0.93182 0.18054 0.06543 0.12429 1.17445 0.81392 0.76585 0.55898 0.94105 0.95270 0.69599 0.02796 0.12636 0.19841 1.17432 0.81403 0.75109 0.53420 0.92784 0.92689 0.78216 0.03958 0.11852 0.24384 1.17434 0.81407 0.75413 0.54395 0.93648 0.92232 0.77588 0.05207 0.11252 0.22253 1.17437 0.81392 0.75222 0.59735 0.90555 0.95067 0.76044 0.17020 0.21684 0.22506 1.17446 0.81395 0.76352 0.40403 0.92730 0.90978 0.72397 -0.10555 -0.24097 0.19100 1.17443 0.81394 0.75731 0.60589 0.92941 0.94172 0.72288 0.08437 0.10059 0.20706 1.17414 0.81431 0.72216 0.74669 0.84519 0.96556 0.94341 0.11117 0.24990 0.21344 1.17421 0.81440 0.72493 0.69337 0.94243 0.91423 0.86384 0.21080 0.18703 0.11588 1.17416 0.81433 0.72277 0.74289 0.85502 0.95228 0.93803 0.11938 0.24755 0.21869 0.51487 0.21543 0.51345 0.22821 0.50943 0.21010 0.51425 0.22211 0.50930 0.22351 0.51150 0.22245 0.51106 0.22479 0.50404 0.23011 0.50632 0.22241 0.50037 0.22667 0.50873 0.24323 0.50465 0.23515 0.50810 0.25862 0.50876 0.24957 0.50362 0.24283 0.50349 0.24230 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.163126 0.218842 0.397601 0.335601 -0.405137 -0.255656 -0.312475 -0.308277 -0.566618 0.438503 -0.337620 -0.785962 -0.641124 -0.785092 0.269704 0.258338 0.280464 0.263631 0.267192 0.266051 0.264150 0.265851 0.271263 0.272953 0.248041 0.260194 0.233275 0.241671 0.253556 0.254208 1.00000 -1.06719904e+00 -1.20720155e-01 -9.58322902e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7125 -0.3068 -0.2436 2.7407 -38.2891 -58.4436 -83.6328 -0.0298 1.7086 2.4242 21.8327 1.6782 -23.5109 -0.0298 1.7086 2.4242 10.9402 18.3426 -4.7268 -8.0901 1.6972 -3.2395 -2.5265 -1.4639 2.6667 1.9992 -2245.6199 -912.6410 -170.3906 -58.5521 13.3737 -9.2863 22.6839 -2.9755 -0.9173 -542.5034 -489.8388 -216.9018 6.0549 -5.7303 -0.5599 0 -558.774432 6.828E-9 2.3E-5 16.2321045,1.2476918,-17.4797963,-0.0221693,1.2702667,1.8023594 C01 [X(C13H16N1)] -0.9353234 -0.0043986 -0.1221155 @ 0.000047980 -0.000003250 0.000010277 0.000049362 -0.000002337 0.000004709 -0.000055148 -0.000008716 -0.000007590 0.000026954 -0.000039589 0.000000230 -0.000030346 -0.000021041 0.000024659 0.000041178 0.000005838 0.000007015 -0.000069459 -0.000018868 -0.000010448 -0.000012922 0.000045337 -0.000032085 -0.000018187 0.000011079 -0.000003246 0.000029128 0.000015589 0.000006109 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AuxInfo=1/0/N:13,14,12,5,11,8,6,7,9,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30NC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4s6;s3;s9;s7s10;s4;s5;s10;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000200154 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H16N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.14579999999995 1 1 AuxInfo=1/0/N:13,14,12,5,11,8,6,7,9,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30NC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4s6;s3;s9;s7s10;s4;s5;s10;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1757.inp" -scrdir="/scratch/" chk=000200154-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 000200154 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000076 0.000022 0.029452 0.005490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.512368e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.8332548507 172 400 172 50 50 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 30 30 30 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,12,5,11,8,6,7,9,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30NC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4s6;s3;s9;s7s10;s4;s5;s10;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.414854 0.000000 2.464270 1.444942 0.000000 1.377708 2.440778 2.844472 0.000000 1.507372 2.512317 3.839079 2.494178 0.000000 2.814130 2.469004 1.426399 2.451069 4.321463 0.000000 2.488802 1.425609 2.468473 3.751884 2.900790 3.764050 0.000000 2.415462 2.820014 2.445026 1.421531 3.800349 1.394059 4.245284 0.000000 3.770539 2.486847 1.430660 4.274929 4.999024 2.494893 2.837058 3.762378 0.000000 4.296373 2.882124 2.471205 5.135424 5.213449 3.778506 2.486125 4.916204 1.399548 0.000000 3.753040 2.443763 2.814655 4.884409 4.298598 4.240825 1.397856 5.073090 2.424879 1.436380 0.000000 2.508408 3.823452 4.352865 1.508463 2.890947 3.825888 4.996267 2.538771 5.783377 6.612743 6.241769 0.000000 2.533206 3.289072 4.575192 3.388591 1.541374 5.104244 3.417812 4.619281 5.622740 5.711146 4.713442 3.627097 0.000000 5.807926 4.393415 3.870433 6.621358 6.680873 5.045547 3.856369 6.289815 2.550789 1.511858 2.555597 8.109152 7.107487 0.000000 2.120111 3.368142 4.557210 2.581414 1.098866 4.778053 3.916416 3.983443 5.817324 6.154503 5.304973 2.414097 2.184658 7.636477 0.000000 2.120643 2.647065 4.048157 3.295685 1.100925 4.775918 2.579187 4.476744 5.009525 4.985844 3.907372 3.821536 2.199936 6.375921 1.761209 0.000000 3.909056 3.463702 2.184470 3.443825 5.416401 1.094977 4.648357 2.163975 2.729705 4.124842 4.885217 4.701925 6.163757 5.160642 5.849610 5.850299 0.000000 2.769571 2.204181 3.473924 4.141757 2.569978 4.666646 1.091313 4.919113 3.927303 3.456915 2.144030 5.151490 2.919978 4.699620 3.592229 2.013401 5.621784 0.000000 3.390012 3.911215 3.442189 2.161273 4.654311 2.167904 5.336607 1.091707 4.658350 5.896531 6.143960 2.712091 5.425159 7.208552 4.651680 5.401393 2.507730 5.989929 0.000000 4.636926 3.469127 2.175233 4.901337 5.964672 2.709787 3.932624 4.097464 1.095768 2.167376 3.429796 6.386421 6.595486 2.776828 6.717759 6.037081 2.483993 5.023028 4.812684 0.000000 4.635618 3.430610 3.910610 5.854907 4.921026 5.336741 2.151030 6.141171 3.414623 2.185358 1.095962 7.143819 5.194708 2.744006 5.941413 4.372711 5.965430 2.443649 7.219220 4.334679 0.000000 2.815436 4.171147 4.891373 2.185956 2.774427 4.529804 5.177609 3.330896 6.295349 7.000767 6.483620 1.103782 3.059547 8.502847 2.296680 3.819968 5.445120 5.167262 3.558937 6.974210 7.305030 0.000000 3.400598 4.581291 4.826146 2.143511 3.970186 3.991732 5.862780 2.600499 6.234606 7.220744 7.023806 1.100143 4.605616 8.680191 3.505739 4.901760 4.673397 6.129142 2.311776 6.680432 7.984663 1.779142 0.000000 2.909011 4.237770 4.875241 2.177840 2.998474 4.441331 5.298366 3.222910 6.279563 7.033346 6.575599 1.106744 3.997865 8.526986 2.212900 3.727430 5.321405 5.346855 3.391190 6.919372 7.423670 1.784989 1.776153 0.000000 2.824796 3.097890 4.334963 3.856094 2.207323 5.082711 2.919286 4.880392 5.165434 5.078493 4.043039 4.414152 1.102816 6.382449 3.113153 2.580171 6.091433 2.435516 5.779011 6.158420 4.433783 3.938208 5.340497 4.887695 0.000000 3.474160 4.239804 5.592372 4.315465 2.169527 6.157108 4.162649 5.622482 6.596341 6.559553 5.428060 4.316434 1.103608 7.907926 2.508758 2.520919 7.229232 3.431220 6.390585 7.603335 5.746907 3.641297 5.315700 4.495745 1.785325 0.000000 2.823875 3.742700 4.823022 3.257422 2.202113 5.087454 4.164629 4.427155 5.965960 6.247878 5.424997 3.250784 1.103676 7.661925 2.547311 3.121159 6.093962 3.861406 5.076220 6.839826 6.007872 2.467379 4.076009 3.831305 1.785246 1.783172 0.000000 6.319029 4.933137 4.105438 6.946093 7.357400 5.049636 4.662403 6.392063 2.677184 2.178573 3.481966 8.454060 7.832090 1.101651 8.264994 7.147550 4.926966 5.599216 7.202937 2.443115 3.817241 8.925528 8.905090 8.915683 7.150084 8.704622 8.285926 0.000000 6.286310 4.891787 4.513831 7.169776 7.042851 5.720022 4.195099 6.918584 3.282768 2.169906 2.864638 8.631176 7.243316 1.105649 8.064915 6.756749 5.872834 4.912307 7.854053 3.549968 2.783514 8.903864 9.229973 9.116022 6.392972 8.000310 7.787733 1.784704 0.000000 6.277191 4.887175 4.510174 7.166098 7.034240 5.718422 4.196246 6.918167 3.279864 2.169469 2.868764 8.626757 7.574564 1.105696 7.955757 6.569603 5.872895 4.919286 7.855945 3.546819 2.794787 9.057042 9.255289 8.921508 6.890488 8.287639 8.239916 1.784335 1.775512 0.000000 C13H16N(1+) 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 0 170.14579999999995 AuxInfo=1/0/N:13,14,12,5,11,8,6,7,9,10,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:30NC3C3C3CC3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s2;s4s6;s3;s9;s7s10;s4;s5;s10;s5;s5;s6;s7;s8;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2813748 0.4875752 0.3664899 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= 6786 NPrTT= 34272 LenC2= 6381 LenP2D= 21666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.10D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -558.525948479085 -558.509925122694 0.016023356391 -558.691311935511 -0.181386812817 -558.744767130107 -0.053455194596 -558.771140944880 -0.026373814773 -558.774046794503 -0.002905849623 -558.774261374900 -0.000214580397 -558.774327411626 -0.000066036726 -558.774331370839 -0.000003959213 -558.774411716302 -0.000080345463 -558.774411749476 -0.000000033174 -558.774411973007 -0.000000223531 -558.774412050630 -0.000000077623 -558.774412060110 -0.000000009480 -558.774412061230 -0.000000001120 -558.774412061254 -0.000000000024 -558.774412061271 -0.000000000017 -558.774412061 17 5.558538842168e+02 -2.996010486797e+03 1.023548935668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282470. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.56D-15 1.08D-09 XBig12= 5.82D+02 1.80D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.56D-15 1.08D-09 XBig12= 1.27D+02 1.42D+00. 90 vectors produced by pass 2 Test12= 6.56D-15 1.08D-09 XBig12= 5.89D-01 1.20D-01. 90 vectors produced by pass 3 Test12= 6.56D-15 1.08D-09 XBig12= 9.76D-05 8.98D-04. 48 vectors produced by pass 4 Test12= 6.56D-15 1.08D-09 XBig12= 9.15D-09 6.89D-06. 4 vectors produced by pass 5 Test12= 6.56D-15 1.08D-09 XBig12= 4.93D-13 8.30D-08. 2 vectors produced by pass 6 Test12= 6.56D-15 1.08D-09 XBig12= 3.93D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.532 -14.024 154.505 -2.400 -6.561 75.784 427.960 -48.858 327.981 -7.603 -25.481 121.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1502.900S Sun Nov 5 13:20:27 2017 -14.24211 -10.13318 -10.11768 -10.09220 -10.08088 -10.08046 -10.07033 -10.06115 -10.06001 -10.05598 -10.05073 -10.04857 -10.02885 -10.00720 -1.07677 -0.93845 -0.91188 -0.87083 -0.84610 -0.82889 -0.80703 -0.76196 -0.74565 -0.72936 -0.69871 -0.68642 -0.64524 -0.62124 -0.59694 -0.58214 -0.56460 -0.55238 -0.54752 -0.54492 -0.52935 -0.51792 -0.51167 -0.50326 -0.49782 -0.48854 -0.48250 -0.47367 -0.46189 -0.45521 -0.44976 -0.43978 -0.43950 -0.43066 -0.37583 -0.35904 -0.25435 -0.20134 -0.17425 -0.11682 -0.07639 -0.05786 -0.04603 -0.04010 -0.03144 -0.02693 -0.02562 -0.00995 -0.00566 -0.00103 0.00690 0.00822 0.01345 0.01608 0.03027 0.03249 0.03810 0.05184 0.05568 0.06779 0.06995 0.07942 0.08239 0.08827 0.09839 0.10406 0.11017 0.12101 0.13126 0.13704 0.13840 0.14915 0.15836 0.16720 0.17076 0.18338 0.18598 0.19062 0.19975 0.21056 0.21674 0.22448 0.22890 0.22990 0.23341 0.24411 0.24621 0.25585 0.26820 0.27391 0.28580 0.29181 0.29473 0.30568 0.33020 0.33673 0.34405 0.36364 0.37885 0.39699 0.39988 0.40619 0.44950 0.47061 0.48577 0.50123 0.53010 0.56104 0.56848 0.57546 0.60999 0.65590 0.68080 0.73568 0.74569 0.77308 0.78477 0.79878 0.80856 0.84019 0.85007 0.86162 0.88518 0.89753 0.90789 0.92566 0.94742 0.95575 0.96033 0.96659 0.97876 1.00234 1.01065 1.04259 1.05690 1.07999 1.12324 1.12679 1.17535 1.19866 1.22038 1.26891 1.31422 1.40639 22.13946 22.29792 22.36852 22.38778 22.43123 22.43726 22.48115 22.49554 22.51703 22.53334 22.57382 22.59260 22.63997 31.34263 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.163162 0.218945 0.397550 0.335701 -0.405169 -0.255652 -0.312483 -0.308298 -0.566613 0.438459 -0.337604 -0.786006 -0.641112 -0.785097 0.269713 0.258338 0.280463 0.263618 0.267192 0.266049 0.264151 0.265854 0.271264 0.272953 0.248040 0.260192 0.233272 0.241671 0.253559 0.254212 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.163162 0.218945 0.397550 0.335701 0.122883 0.024811 -0.048865 -0.041105 -0.300564 0.438459 -0.073453 0.024064 0.100392 -0.035656 1.00000 9.35906056e-01 -1.83530020e-02 -1.16404749e-01 2.20532164e+02 -1.40244597e+01 1.54505424e+02 -2.39974241e+00 -6.56148317e+00 7.57838666e+01 -11.9184 -6.4678 0.0002 0.0003 0.0006 9.1105 70.0637 73.9334 87.8794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.0338 73.8552 87.8777 112.8272 178.3382 194.8689 199.4611 208.2701 236.4441 312.7393 343.8434 356.4213 389.9786 421.0253 428.1799 485.6249 507.7349 530.3209 551.5014 570.5521 631.6712 659.6052 705.0946 767.7232 769.1568 791.9578 820.4545 843.3531 881.3331 907.6071 927.2891 965.9017 981.7741 1000.1422 1008.8419 1012.9914 1041.9191 1053.0915 1064.1855 1089.2226 1135.8238 1176.1603 1181.6263 1202.7117 1233.6723 1256.3671 1281.7431 1293.1177 1327.4642 1350.4110 1380.1469 1391.9956 1403.7863 1407.0108 1410.7182 1424.2983 1464.0990 1464.7969 1468.5217 1472.4662 1472.6309 1482.2928 1486.4121 1523.9124 1524.7683 1580.7077 1597.5167 1630.8030 2989.5765 2992.0443 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