Gaussian 09 GINC-KIMIK2065 CBGUSER 000180095 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.15649999999994 1 1 AuxInfo=1/0/N:10,11,15,12,8,9,6,7,13,14,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NC3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s8s9;s1s6;s1s7;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32138.inp" -scrdir="/scratch/" chk=000180095.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180095 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 15 15 13 14 15 3 4 5 6 7 8 10 9 11 13 16 14 17 12 18 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1.3805 1.3805 1.4803 1.4688 1.4132 1.4132 1.4112 1.4112 1.4003 1.4928 1.4003 1.4928 1.3895 1.1003 1.3895 1.1003 1.3969 1.0911 1.3969 1.0911 1.0987 1.0987 1.1033 1.0987 1.0987 1.1033 1.0936 1.1031 1.1031 1.109 1.109 1.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 3 3 4 2 2 6 2 2 8 2 2 9 3 3 13 3 3 14 4 4 12 5 5 12 4 4 4 20 20 21 5 5 5 23 23 24 8 8 9 1 1 6 1 1 7 1 1 1 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 15 4 5 5 6 7 7 8 10 10 9 11 11 13 16 16 14 17 17 12 18 18 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 26 26 6 27 27 7 28 28 29 30 31 30 31 31 120.3448 119.8241 119.8242 119.8515 119.859 120.2895 121.1482 121.1481 117.7037 119.3152 120.5256 120.1592 119.3163 120.5242 120.1595 120.7277 119.4825 119.7898 120.7277 119.4825 119.7898 120.3194 120.043 119.6376 120.3187 120.0446 119.6367 112.0246 112.0215 112.3317 108.2501 105.9076 105.9075 112.0202 112.0224 112.3294 108.2558 105.9079 105.9078 120.441 119.7799 119.7791 120.2477 118.4139 121.3384 120.2478 118.4139 121.3383 112.0525 112.0525 110.9564 106.4491 107.5288 107.5289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 13 13 15 15 13 13 13 14 14 14 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 10 10 2 2 2 8 8 8 2 2 11 11 2 2 2 9 9 9 3 3 16 16 3 3 17 17 4 4 18 18 5 5 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 6 27 6 27 7 28 7 28 29 30 31 29 30 31 6 7 6 7 8 10 8 10 9 11 9 11 13 16 13 16 14 17 14 17 12 18 12 18 20 21 22 20 21 22 12 19 12 19 23 24 25 23 24 25 1 27 1 27 1 28 1 28 9 26 9 26 8 26 8 26 -0.2575 179.7102 -179.3015 0.6662 0.2574 -179.7106 179.3014 -0.6666 -150.2708 -30.6848 89.5222 30.6802 150.2662 -89.5268 89.9863 -90.0139 -90.0141 89.9858 179.999 0.0009 -0.0006 -179.9988 -179.9992 0.0004 0.0005 -180.0 -179.9271 0.069 0.0731 -179.9309 179.927 -0.0685 -0.0732 179.9314 0.0004 -179.9995 179.9985 -0.0013 -60.9107 60.961 -179.976 119.0912 -119.0371 0.0259 -0.0001 180.0 -179.9996 0.0004 -60.96 60.9166 179.979 119.0396 -119.0839 -0.0214 0.0904 -179.8764 -179.9057 0.1275 -0.0901 179.8769 179.9053 -0.1277 0.0 -179.9999 179.9999 0.0 -0.0002 179.9997 179.9998 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 7003 LenP2D= 23649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.74D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00629 0.00861 0.00861 0.01179 0.01434 0.01512 0.01553 0.01709 0.01711 0.01939 0.01940 0.02016 0.02041 0.02049 0.02089 0.02091 0.02104 0.02108 0.02118 0.02130 0.02130 0.02135 0.06897 0.07059 0.07238 0.07239 0.07367 0.07427 0.12842 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16166 0.16442 0.22000 0.22067 0.22985 0.23448 0.23817 0.24236 0.24987 0.25000 0.25000 0.25000 0.25014 0.30913 0.32543 0.32702 0.32881 0.33143 0.33317 0.33325 0.33341 0.33402 0.33652 0.33656 0.33827 0.33828 0.33828 0.34157 0.34183 0.34426 0.34691 0.34759 0.36038 0.40929 0.41425 0.41744 0.41789 0.44062 0.45140 0.45302 0.46039 0.46446 0.47556 0.48779 0.48944 RFO step: Lambda=-1.30444560D-05. 1 2 3 0.00156834 0.00000304 0.00000000 0.00000433 0.00000325 0.00000325 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 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 2.60292 2.60292 2.81927 2.82463 2.70152 2.70154 2.69226 2.69226 2.67503 2.87278 2.67501 2.87280 2.64352 2.06515 2.64352 2.06515 2.66668 2.07002 2.66666 2.07004 2.09256 2.09256 2.08307 2.09257 2.09257 2.08308 2.06874 2.06352 2.06352 2.07863 2.07863 2.08350 2.09594 2.09340 2.09340 2.08098 2.08058 2.12162 2.12260 2.12259 2.03799 2.06294 2.12100 2.09924 2.06294 2.12107 2.09917 2.10842 2.09871 2.07605 2.10842 2.09872 2.07605 2.11175 2.07814 2.09330 2.11175 2.07813 2.09330 1.95801 1.95796 1.93370 1.87096 1.86916 1.86915 1.95796 1.95798 1.93364 1.87106 1.86915 1.86916 2.09536 2.09392 2.09390 2.10780 2.03613 2.13925 2.10780 2.03613 2.13925 1.91550 1.91550 1.91823 1.89635 1.90904 1.90904 -0.00181 3.13877 -3.11122 0.02935 0.00180 -3.13878 3.11122 -0.02937 -2.62832 -0.54548 1.55469 0.54540 2.62825 -1.55477 1.56937 -1.57006 -1.57226 1.57150 3.14156 0.00004 0.00000 -3.14152 -3.14158 0.00003 -0.00002 3.14159 -3.13817 0.00032 0.00136 3.13985 3.13817 -0.00029 -0.00136 -3.13982 0.00001 -3.14158 3.14153 -0.00006 -1.05330 1.05399 -3.14126 2.08837 -2.08753 0.00040 0.00003 -3.14156 -3.14158 0.00002 -1.05404 1.05334 3.14126 2.08756 -2.08824 -0.00032 0.00020 -3.14032 -3.13833 0.00434 -0.00018 3.14034 3.13832 -0.00434 0.00000 3.14158 3.14159 -0.00001 -0.00001 3.14159 3.14157 -0.00001 -0.00009 -0.00009 0.00166 0.00017 -0.00057 -0.00057 -0.00044 -0.00044 0.00000 0.00010 0.00000 0.00010 0.00001 0.00011 0.00001 0.00011 -0.00040 -0.00001 -0.00040 -0.00001 -0.00023 -0.00023 -0.00027 -0.00023 -0.00023 -0.00027 -0.00004 0.00019 0.00019 0.00002 0.00002 -0.00003 0.00009 -0.00005 -0.00005 -0.00013 -0.00014 0.00026 -0.00009 -0.00009 0.00018 -0.00014 0.00031 -0.00017 -0.00014 0.00031 -0.00017 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00015 -0.00015 -0.00014 0.00008 0.00020 0.00020 -0.00015 -0.00015 -0.00014 0.00008 0.00020 0.00020 -0.00001 0.00000 0.00000 -0.00013 0.00011 0.00003 -0.00013 0.00011 0.00003 -0.00028 -0.00028 -0.00041 0.00026 0.00036 0.00036 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00016 0.00395 0.00080 -0.00127 -0.00127 -0.00012 -0.00012 -0.00012 -0.00023 -0.00012 -0.00024 -0.00058 -0.00003 -0.00058 -0.00003 -0.00044 0.00035 -0.00045 0.00035 0.00017 0.00017 -0.00020 0.00018 0.00018 -0.00019 -0.00023 0.00011 0.00011 -0.00057 -0.00057 -0.00084 0.00027 -0.00016 -0.00016 -0.00068 -0.00071 0.00138 -0.00025 -0.00026 0.00051 -0.00084 0.00106 -0.00022 -0.00082 0.00104 -0.00022 -0.00024 0.00134 -0.00111 -0.00024 0.00134 -0.00111 0.00027 -0.00079 0.00052 0.00025 -0.00078 0.00053 -0.00143 -0.00143 -0.00263 -0.00009 0.00304 0.00304 -0.00144 -0.00144 -0.00262 -0.00009 0.00305 0.00305 -0.00025 0.00013 0.00013 -0.00015 -0.00020 0.00035 -0.00015 -0.00020 0.00035 -0.00192 -0.00192 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0.00085 -0.00065 0.00017 -0.00055 0.00038 0.00017 -0.00055 0.00038 -0.00003 0.00048 -0.00046 -0.00001 0.00047 -0.00046 -0.00005 -0.00005 0.00136 -0.00008 -0.00063 -0.00063 -0.00006 -0.00006 0.00135 -0.00005 -0.00063 -0.00063 0.00018 -0.00010 -0.00008 -0.00045 0.00057 -0.00013 -0.00045 0.00057 -0.00013 -0.00090 -0.00090 -0.00117 0.00042 0.00129 0.00129 0.00134 0.00124 -0.00085 -0.00095 -0.00135 -0.00125 0.00084 0.00094 0.00139 0.00081 0.00110 -0.00080 -0.00139 -0.00109 -0.00003 -0.00025 -0.00002 -0.00024 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00086 -0.00035 -0.00065 -0.00014 0.00086 0.00036 0.00065 0.00015 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00014 -0.00005 0.00005 -0.00013 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00009 -0.00007 0.00001 0.00010 -0.00005 0.00002 -0.00033 -0.00023 -0.00083 -0.00073 0.00033 0.00024 0.00083 0.00073 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00024 -0.00024 0.00682 0.00112 -0.00155 -0.00155 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0.00000 0.00112 -0.00125 -0.00006 0.00113 -0.00123 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00120 -0.00117 0.00001 0.00122 -0.00115 0.00003 -0.00007 -0.00034 -0.00045 -0.00072 0.00008 0.00035 0.00045 0.00072 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 2.60268 2.60268 2.82609 2.82575 2.69997 2.69998 2.69112 2.69112 2.67527 2.87361 2.67524 2.87363 2.64364 2.06546 2.64365 2.06546 2.66577 2.07009 2.66576 2.07010 2.09182 2.09183 2.08200 2.09184 2.09184 2.08201 2.06859 2.06407 2.06407 2.07851 2.07851 2.08316 2.09659 2.09307 2.09307 2.08019 2.07973 2.12326 2.12226 2.12225 2.03867 2.06191 2.12291 2.09836 2.06192 2.12296 2.09830 2.10835 2.09950 2.07533 2.10835 2.09951 2.07532 2.11199 2.07782 2.09337 2.11199 2.07782 2.09337 1.95651 1.95647 1.93242 1.87078 1.87156 1.87156 1.95645 1.95646 1.93237 1.87090 1.87156 1.87157 2.09529 2.09395 2.09394 2.10721 2.03650 2.13948 2.10721 2.03650 2.13948 1.91266 1.91267 1.91453 1.89895 1.91247 1.91247 -0.00070 3.14013 -3.11018 0.03065 0.00069 -3.14016 3.11017 -0.03067 -2.62814 -0.54557 1.55474 0.54550 2.62807 -1.55481 1.56925 -1.57026 -1.57237 1.57130 3.14156 0.00005 0.00000 -3.14151 -3.14158 0.00004 -0.00002 -3.14158 -3.13917 -0.00030 0.00044 3.13931 3.13916 0.00034 -0.00045 -3.13928 0.00002 -3.14157 3.14153 -0.00006 -1.05217 1.05275 -3.14132 2.08950 -2.08876 0.00035 0.00003 -3.14155 -3.14159 0.00001 -1.05285 1.05218 3.14127 2.08878 -2.08938 -0.00029 0.00012 -3.14066 -3.13879 0.00362 -0.00010 3.14070 3.13876 -0.00363 -0.00001 3.14158 3.14158 -0.00002 -0.00002 3.14158 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001660 0.000198 0.007752 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.500120e-05 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 15 15 13 14 15 3 4 5 6 7 8 10 9 11 13 16 14 17 12 18 12 19 20 21 22 23 24 25 26 27 28 29 30 31 1.3774 1.3774 1.4919 1.4947 1.4296 1.4296 1.4247 1.4247 1.4156 1.5202 1.4156 1.5202 1.3989 1.0928 1.3989 1.0928 1.4111 1.0954 1.4111 1.0954 1.1073 1.1073 1.1023 1.1073 1.1073 1.1023 1.0947 1.092 1.092 1.1 1.1 1.1025 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0017|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 13 13 14 3 3 4 2 2 6 2 2 8 2 2 9 3 3 13 3 3 14 4 4 12 5 5 12 4 4 4 20 20 21 5 5 5 23 23 24 8 8 9 1 1 6 1 1 7 1 1 1 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 15 4 5 5 6 7 7 8 10 10 9 11 11 13 16 16 14 17 17 12 18 18 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 9 26 26 6 27 27 7 28 28 29 30 31 30 31 31 120.0882 119.943 119.9431 119.2315 119.2085 121.56 121.6161 121.6155 116.7682 118.1978 121.5245 120.2777 118.198 121.5285 120.2734 120.8035 120.2474 118.9489 120.8034 120.2476 118.9487 120.9942 119.0684 119.9374 120.9946 119.068 119.9373 112.1855 112.1831 110.7929 107.1983 107.0948 107.0944 112.1827 112.1837 110.7896 107.2039 107.0943 107.0951 120.0553 119.973 119.9716 120.7682 116.6617 122.57 120.7683 116.6618 122.5699 109.7498 109.7499 109.9064 108.6528 109.3801 109.3802 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004 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 14 14 15 15 13 13 15 15 13 13 13 14 14 14 4 4 5 5 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 2 2 10 10 2 2 2 8 8 8 2 2 11 11 2 2 2 9 9 9 3 3 16 16 3 3 17 17 4 4 18 18 5 5 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 6 27 6 27 7 28 7 28 29 30 31 29 30 31 6 7 6 7 8 10 8 10 9 11 9 11 13 16 13 16 14 17 14 17 12 18 12 18 20 21 22 20 21 22 12 19 12 19 23 24 25 23 24 25 1 27 1 27 1 28 1 28 9 26 9 26 8 26 8 -0.1037 179.838 -178.26 1.6817 0.1033 -179.8391 178.2596 -1.6828 -150.5919 -31.2536 89.0773 31.2491 150.5874 -89.0817 89.9184 -89.9576 -90.0836 90.0403 179.998 0.0021 0.0002 -179.9958 -179.9991 0.0017 -0.0012 -180.0004 -179.8041 0.0182 0.0776 179.9 179.8036 -0.0167 -0.0781 -179.8985 0.0006 -179.9995 179.9966 -0.0035 -60.3494 60.3894 -179.9811 119.6547 -119.6065 0.023 0.0015 -179.998 -179.9993 0.0012 -60.3923 60.3521 179.9807 119.6085 -119.6471 -0.0184 0.0113 -179.9269 -179.8133 0.2485 -0.0104 179.9285 179.8123 -0.2488 -0.0003 179.9992 179.9998 -0.0007 -0.0008 179.9997 179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 0 182.15649999999994 AuxInfo=1/0/N:10,11,15,12,8,9,6,7,13,14,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NC3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s8s9;s1s6;s1s7;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.274815 0.000000 2.806012 1.468805 0.000000 5.125708 1.413168 2.494149 0.000000 5.128199 1.413164 2.494239 2.451239 0.000000 2.401814 2.508654 1.411239 3.373864 3.374178 0.000000 2.401814 2.508652 1.411238 3.374073 3.373960 2.415568 0.000000 6.491805 2.428122 3.772660 1.400333 2.811548 4.630281 4.630421 0.000000 6.493743 2.428120 3.772715 2.811563 1.400320 4.630501 4.630334 2.424868 0.000000 4.931832 2.523595 2.902527 1.492806 3.820887 3.536791 3.537191 2.507963 4.304359 0.000000 4.937128 2.523589 2.902668 3.820893 1.492824 3.537373 3.536953 4.304362 2.507971 5.046717 0.000000 7.072359 2.797545 4.266350 2.426362 2.426354 5.140235 5.140217 1.396897 1.396912 3.792988 3.793005 0.000000 1.380465 3.782767 2.434340 4.620593 4.621674 1.389455 2.777824 5.941177 5.942001 4.519007 4.521246 6.497069 0.000000 1.380464 3.782766 2.434339 4.620744 4.621517 2.777823 1.389456 5.941285 5.941873 4.519317 4.520922 6.497055 2.395178 0.000000 1.480342 5.755095 4.286292 6.575477 6.572213 3.755822 3.755824 7.953161 7.950482 6.256114 6.249012 8.552638 2.475840 2.475841 0.000000 3.396476 2.728949 2.174992 3.432186 3.431811 1.100274 3.417304 4.508353 4.508065 3.701973 3.701225 4.955472 2.158759 3.878047 4.633688 0.000000 3.396475 2.728947 2.174991 3.432553 3.431431 3.417303 1.100273 4.508609 4.507762 3.702653 3.700511 4.955440 3.878046 2.158759 4.633689 4.333291 0.000000 7.258333 3.420443 4.654798 2.163597 3.902540 5.448257 5.448472 1.091053 3.409641 2.718701 5.395330 2.156173 6.714248 6.714421 8.686904 5.288853 5.289248 0.000000 7.261423 3.420447 4.654887 3.902552 2.163601 5.448599 5.448354 3.409630 1.091051 5.395325 2.718732 2.156174 6.715554 6.715359 8.682566 5.288426 5.287978 4.303419 0.000000 4.552312 2.862110 2.895691 2.160021 4.194355 3.064881 3.700851 3.241293 4.826366 1.098687 5.274610 4.444981 3.944836 4.452887 5.802188 3.093049 4.157609 3.478266 5.898558 0.000000 4.553166 2.862399 2.896340 2.159989 4.194522 3.701257 3.065959 3.240951 4.826296 1.098694 5.274922 4.444702 4.453451 3.945923 5.803043 4.157711 3.094217 3.477741 5.898482 1.780533 0.000000 5.973482 3.453055 3.997131 2.167303 4.618132 4.588287 4.588931 2.622451 4.829938 1.103251 5.954465 4.017127 5.554427 5.554954 7.248161 4.638436 4.639573 2.364679 5.898089 1.757479 1.757483 0.000000 4.559120 2.862358 2.896442 4.194495 2.159980 3.701793 3.065635 4.826277 3.240949 5.274885 1.098684 4.444706 4.455781 3.947808 5.795005 4.156971 3.091510 5.898464 3.477775 5.566344 5.274219 6.234621 0.000000 4.558411 2.862103 2.895893 4.194335 2.160004 3.065634 3.700703 4.826317 3.241227 5.274611 1.098680 4.444924 3.947596 4.454699 5.794297 3.092121 4.155697 5.898507 3.478210 5.273609 5.566411 6.234290 1.780583 0.000000 5.979375 3.453037 3.997269 4.618122 2.167293 4.588913 4.588672 4.829915 2.622425 5.954449 1.103255 4.017116 5.556903 5.556707 7.239940 4.637666 4.637245 5.898071 2.364678 6.234299 6.234634 6.784290 1.757483 1.757479 0.000000 8.165943 3.891129 5.359934 3.415148 3.415135 6.208524 6.208502 2.159791 2.159796 4.666526 4.666538 1.093584 7.574599 7.574582 9.646221 5.958210 5.958170 2.479587 2.479573 5.341770 5.341384 4.694659 5.341390 5.341697 4.694639 0.000000 2.138163 4.683953 3.442452 5.459046 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.15927 0.83101 0.84637 0.66976 1.00983 1.04933 1.00784 0.07170 0.37548 0.03036 1.17421 0.81377 0.74387 0.44125 0.86812 0.93503 0.85471 -0.13555 -0.05054 0.24664 1.17446 0.81367 0.77024 0.48471 0.96811 0.67538 0.92248 -0.15204 0.21157 -0.15984 1.17437 0.81383 0.75747 0.38481 0.92956 0.90137 0.76373 -0.11444 -0.14891 0.21553 1.17437 0.81384 0.75749 0.38452 0.92954 0.90129 0.76385 -0.11446 -0.14895 0.21560 1.17437 0.81392 0.75642 0.57446 0.91682 0.74335 0.96512 -0.00804 0.20012 0.15030 1.17437 0.81392 0.75642 0.57447 0.91681 0.74335 0.96512 -0.00803 0.20011 0.15031 1.17436 0.81400 0.75361 0.54688 0.91854 0.94575 0.76638 0.08715 0.18939 0.23582 1.17436 0.81400 0.75361 0.54684 0.91848 0.94578 0.76642 0.08695 0.18949 0.23584 1.17414 0.81424 0.72052 0.74597 0.93227 0.89750 0.92575 0.26745 0.17013 0.20037 1.17414 0.81424 0.72054 0.74586 0.93219 0.89761 0.92571 0.26733 0.17049 0.20029 1.17441 0.81408 0.75920 0.52954 0.95712 0.92178 0.73498 0.14226 -0.04843 0.21998 1.17442 0.81412 0.77141 0.48427 0.94781 0.75816 0.87175 0.06762 0.18514 0.07024 1.17442 0.81412 0.77141 0.48427 0.94782 0.75815 0.87175 0.06763 0.18514 0.07024 1.17422 0.81439 0.73652 0.72677 0.71973 0.98508 0.99262 0.04160 0.21280 0.20229 0.50229 0.20506 0.50230 0.20507 0.51545 0.22493 0.51545 0.22495 0.51198 0.25143 0.51197 0.25141 0.50922 0.22685 0.51200 0.25143 0.51200 0.25146 0.50921 0.22684 0.51437 0.23454 0.50227 0.20774 0.50227 0.20774 0.50193 0.22749 0.50193 0.22749 0.50002 0.21041 9.7943 0.0330 0.0001 9.7943 -25.2791 -78.8071 -77.3036 0.1125 -0.0008 0.0032 35.1841 -18.3438 -16.8404 0.1125 -0.0008 0.0032 159.7681 1.1817 0.0050 -24.2146 0.2884 -0.0004 36.7115 -0.8703 0.0000 0.0093 -2140.7239 -839.1508 -288.4580 -0.0409 0.0011 5.7204 -0.0247 0.0114 0.0049 -665.1226 -585.5624 -218.9615 0.0130 0.0021 -4.7780 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 0 182.15649999999994 AuxInfo=1/0/N:10,11,15,12,8,9,6,7,13,14,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NC3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s8s9;s1s6;s1s7;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.328108 0.000000 2.833383 1.494729 0.000000 5.176693 1.429585 2.522883 0.000000 5.180367 1.429592 2.522592 2.495351 0.000000 2.413619 2.548850 1.424684 3.415530 3.416484 0.000000 2.413619 2.548841 1.424683 3.415824 3.416140 2.426468 0.000000 6.554867 2.441306 3.809500 1.415566 2.846851 4.682680 4.682863 0.000000 6.557700 2.441305 3.809303 2.846854 1.415553 4.683347 4.683087 2.444850 0.000000 4.993059 2.574373 2.954393 1.520210 3.893201 3.593820 3.594377 2.546540 4.367017 0.000000 5.001018 2.574437 2.953974 3.893242 1.520219 3.595757 3.595120 4.367022 2.546482 5.148022 0.000000 7.146295 2.818189 4.312918 2.460176 2.460161 5.203213 5.203168 1.411147 1.411136 3.850150 3.850104 0.000000 1.377407 3.830952 2.455158 4.667785 4.670514 1.398890 2.783592 6.000787 6.002853 4.577061 4.582879 6.567864 0.000000 1.377406 3.830947 2.455157 4.667993 4.670269 2.783591 1.398890 6.000926 6.002655 4.577485 4.582394 6.567829 2.386798 0.000000 1.491894 5.819645 4.324936 6.641046 6.630672 3.778205 3.778205 8.030675 8.022261 6.333502 6.311142 8.637813 2.484834 2.484834 0.000000 3.392458 2.778286 2.189195 3.487958 3.489744 1.092831 3.429100 4.579176 4.580491 3.765404 3.768846 5.038958 2.151997 3.875928 4.636311 0.000000 3.392457 2.778275 2.189195 3.488469 3.489152 3.429101 1.092831 4.579510 4.580023 3.766342 3.767776 5.038878 3.875929 2.151995 4.636310 4.353840 0.000000 7.317386 3.434858 4.689664 2.170368 3.942251 5.497776 5.498070 1.095409 3.436802 2.737422 5.462401 2.175802 6.770279 6.770511 8.762111 5.357110 5.357645 0.000000 7.321893 3.434860 4.689383 3.942260 2.170359 5.498782 5.498416 3.436809 1.095416 5.462403 2.737320 2.175796 6.773529 6.773239 8.748420 5.359099 5.358437 4.340431 0.000000 4.606007 2.917826 2.946332 2.192837 4.270611 3.120761 3.750688 3.289313 4.896662 1.107333 5.378875 4.511808 3.999725 4.500610 5.871660 3.154514 4.209220 3.509581 5.972983 0.000000 4.606714 2.918050 2.946863 2.192810 4.270713 3.750797 3.121917 3.289011 4.896566 1.107337 5.379093 4.511543 4.500899 4.000823 5.872372 4.208956 3.155943 3.509136 5.972884 1.782555 0.000000 6.045363 3.482646 4.043073 2.171609 4.666809 4.646219 4.646979 2.632247 4.862777 1.102315 6.034689 4.041714 5.620948 5.621560 7.341662 4.702962 4.704294 2.357550 5.936155 1.777330 1.777328 0.000000 4.615746 2.918145 2.946454 4.270802 2.192817 3.752758 3.122841 4.896614 3.288973 5.379130 1.107343 4.511531 4.507100 4.006713 5.847157 4.212195 3.157762 5.972927 3.509049 5.669666 5.382385 6.321713 0.000000 4.615125 2.917899 2.945955 4.270644 2.192828 3.123143 3.751526 4.896638 3.289205 5.378888 1.107340 4.511714 4.006759 4.505937 5.846538 3.158819 4.210651 5.972956 3.509413 5.381906 5.669668 6.321433 1.782629 0.000000 6.054128 3.482666 4.042659 4.666782 2.171581 4.648223 4.647740 4.862689 2.632103 6.034639 1.102321 4.041562 5.627274 5.626888 7.316083 4.706636 4.705800 5.936051 2.357341 6.321395 6.321630 6.837977 1.777337 1.777343 0.000000 8.241025 3.912920 5.407649 3.448667 3.448641 6.272965 6.272918 2.175624 2.175599 4.721353 4.721272 1.094731 7.646960 7.646922 9.732539 6.044789 6.044704 2.504735 2.504702 5.407438 5.407088 4.717331 5.407039 5.407301 4.717125 0.000000 2.107008 4.734909 3.460461 5.510871 5.513244 2.189506 3.874325 6.803807 6.805674 5.351446 5.356549 7.366591 1.091970 3.352883 2.631419 2.515953 4.966036 7.535169 7.538158 4.613448 5.366155 6.335085 5.371487 4.619697 6.340853 8.421483 0.000000 2.107008 4.734900 3.460460 5.511178 5.512882 3.874324 2.189506 6.804019 6.805369 5.352077 5.355825 7.366536 3.352884 1.091970 2.631421 4.966036 2.515949 7.535531 7.537703 5.366056 4.614723 6.336033 4.619283 5.370079 6.340257 8.421422 4.210422 0.000000 2.131835 6.286367 4.817448 7.000574 7.171696 4.513439 4.004331 8.396958 8.537264 6.563918 6.934681 9.078864 3.340256 2.625209 1.099965 5.450577 4.682709 9.068627 9.298291 6.198719 5.936866 7.519839 6.362319 6.607397 7.949612 10.167441 3.616029 2.356048 0.000000 2.131837 6.286372 4.817451 7.000460 7.171830 4.004343 4.513432 8.396876 8.537380 6.563671 6.934949 9.078886 2.625229 3.340243 1.099965 4.682733 5.450561 9.068483 9.298467 5.935976 6.199141 7.519467 6.608278 6.362106 7.949849 10.167465 2.356089 3.616005 1.787118 0.000000 2.135757 6.262977 4.797112 7.249689 6.870506 4.249747 4.249768 8.595727 8.284960 7.128750 6.306710 9.052390 2.997741 2.997772 1.102542 5.064011 5.064045 9.409360 8.900716 6.706118 6.706913 8.177345 5.782345 5.781614 7.224928 10.140234 3.051946 3.052008 1.797327 1.797329 0.000000 1.2993874 0.3598050 0.3143063 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6994 LenP2D= 23551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.22D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.547077011025 -596.589487979361 -0.042410968335 -596.653307966373 -0.063819987012 -595.616668621671 1.036639344702 -596.759180392109 -1.142511770438 -596.780241757907 -0.021061365799 -596.796744584187 -0.016502826279 -596.798121107245 -0.001376523058 -596.798242907118 -0.000121799873 -596.798254554357 -0.000011647239 -596.798257806111 -0.000003251754 -596.798186739609 0.000071066502 -596.798187052046 -0.000000312437 -596.798187129993 -0.000000077947 -596.798187206896 -0.000000076903 -596.798187227521 -0.000000020625 -596.798187228572 -0.000000001050 -596.798187228639 -0.000000000067 -596.798187228634 0.000000000005 -596.798187229 19 5.940907062871e+02 -3.244398393227e+03 1.115864020807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.85336761e+00 1.29728644e-02 2.64680908e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000194747 -0.002251114 0.000000572 -0.011130656 -0.000144386 -0.000000976 0.001248980 0.000067631 -0.000000312 0.001281610 -0.005023465 -0.000004717 0.001360197 0.005049208 0.000001505 -0.005433791 0.000416269 -0.010916096 -0.005434097 0.000425329 0.010915127 -0.005493102 -0.003841268 0.000000075 -0.005488324 0.003817872 -0.000000619 0.000842455 -0.016065535 0.000001325 0.000847120 0.016070419 -0.000002094 -0.015053467 0.000021708 0.000002022 0.008307379 -0.000066939 -0.005040720 0.008306908 -0.000064218 0.005040971 0.021039230 0.001971042 -0.000000867 0.003792635 -0.000077378 0.003420522 0.003792530 -0.000080093 -0.003419741 -0.000017508 -0.002921139 -0.000000283 -0.000009504 0.002926207 -0.000001022 0.005033311 -0.000544816 -0.003119052 0.005030679 -0.000546274 0.003120919 -0.001661691 0.001791588 0.000000490 0.005033786 0.000546790 0.003126598 0.005035988 0.000543851 -0.003124525 -0.001664164 -0.001790147 0.000001040 -0.001033801 0.000000738 -0.000000307 -0.000386331 -0.000185144 0.008397386 -0.000386412 -0.000190226 -0.008397373 -0.006765493 0.001682289 -0.002238991 -0.006765231 0.001683818 0.002238093 -0.004423984 -0.003222619 0.000001053 0.021039230 0.005137179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.803156296920 -596.803203535440 -0.000047238520 -596.803191375693 0.000012159747 -596.803210536584 -0.000019160891 -596.803211560779 -0.000001024195 -596.803211594862 -0.000000034083 -596.803211602064 -0.000000007202 -596.803211602875 -0.000000000811 -596.803211602905 -0.000000000031 -596.803211602927 -0.000000000022 -596.803211603 10 5.936721356211e+02 -3.226694945138e+03 1.107292279594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 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 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.15928 0.83100 0.84720 0.66894 1.00896 1.04520 1.01017 0.07644 0.37626 0.03151 1.17427 0.81382 0.74187 0.48418 0.85306 0.92609 0.84871 -0.13014 -0.06414 0.25116 1.17451 0.81371 0.76880 0.50980 0.95842 0.66904 0.91373 -0.15249 0.21341 -0.14979 1.17442 0.81387 0.75565 0.41823 0.91897 0.89019 0.75908 -0.10946 -0.14434 0.21858 1.17442 0.81387 0.75568 0.41780 0.91899 0.89011 0.75916 -0.10914 -0.14463 0.21863 1.17439 0.81394 0.75738 0.57733 0.91052 0.74026 0.96523 -0.00527 0.20312 0.15123 1.17439 0.81394 0.75738 0.57734 0.91052 0.74026 0.96523 -0.00526 0.20311 0.15124 1.17439 0.81403 0.75400 0.55606 0.91100 0.94078 0.76092 0.07635 0.18283 0.24052 1.17439 0.81403 0.75400 0.55599 0.91091 0.94085 0.76095 0.07595 0.18312 0.24053 1.17418 0.81427 0.72013 0.74995 0.92797 0.88597 0.92167 0.26314 0.16898 0.20279 1.17418 0.81427 0.72015 0.74976 0.92773 0.88623 0.92162 0.26285 0.16952 0.20270 1.17443 0.81410 0.75919 0.53599 0.95342 0.91254 0.73356 0.13927 -0.03470 0.22319 1.17443 0.81413 0.77308 0.47533 0.94766 0.75837 0.87255 0.07164 0.18775 0.07093 1.17443 0.81413 0.77308 0.47533 0.94766 0.75836 0.87256 0.07164 0.18775 0.07093 1.17424 0.81434 0.74095 0.72154 0.70901 0.99020 0.99677 0.03884 0.20718 0.19172 0.50533 0.20114 0.50533 0.20114 0.51362 0.23241 0.51362 0.23244 0.50842 0.25688 0.50841 0.25687 0.50937 0.22963 0.50843 0.25693 0.50843 0.25696 0.50937 0.22961 0.51307 0.23660 0.50790 0.20447 0.50790 0.20447 0.50621 0.22652 0.50621 0.22652 0.50338 0.20592 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054975 0.101110 0.280855 0.304810 0.305104 -0.288129 -0.288149 -0.410892 -0.410720 -0.829043 -0.828993 -0.210987 -0.145851 -0.145856 -0.584797 0.293535 0.293531 0.253973 0.253940 0.234701 0.234725 0.260999 0.234642 0.234609 0.261017 0.250336 0.287631 0.287630 0.267276 0.267279 0.290691 1.00000 3.88192232e+00 1.64365970e-02 1.94030814e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8669 0.0418 0.0000 9.8669 -24.1398 -78.4803 -77.8553 0.2199 -0.0008 0.0044 36.0187 -18.3218 -17.6969 0.2199 -0.0008 0.0044 161.1702 1.4808 0.0059 -24.4401 1.0504 -0.0005 37.7013 -0.9425 0.0003 0.0106 -2180.1852 -865.0035 -290.6779 3.9678 0.0003 5.9583 -0.0439 0.0129 -0.0100 -676.6764 -597.7664 -224.3617 0.0140 0.0006 -5.1619 0 -596.8032116 6.876E-9 4.402E-4 26.7790131,-13.6218354,-13.1571776,0.1634603,-0.0005931,0.0032995 C01 [X(C14H16N1)] 3.7311178 0.018583 0.0000496 @ -0.002004594 0.000035061 -0.000000224 -0.001267742 0.000018528 0.000000968 0.000836395 -0.000006706 -0.000000287 0.000672232 0.000523564 -0.000002007 0.000669125 -0.000525566 0.000001950 -0.000344712 -0.000014560 0.000527758 -0.000344498 -0.000011727 -0.000527532 -0.000196269 0.000344074 -0.000000489 -0.000193926 -0.000338657 -0.000000344 0.000033125 -0.000885590 0.000000375 0.000037210 0.000887504 -0.000000019 0.000339337 -0.000003878 -0.000000144 0.000113038 0.000010229 0.000100380 0.000112900 0.000010354 -0.000100218 0.002536140 0.000130974 -0.000000056 0.000000085 0.000002745 -0.000129746 0.000000046 0.000002442 0.000129725 0.000008217 0.000007493 0.000000148 0.000008713 -0.000008901 0.000000003 -0.000099344 0.000194853 0.000192506 -0.000098634 0.000195329 -0.000193180 0.000041963 0.000313135 0.000000182 -0.000100054 -0.000195809 -0.000190824 -0.000100379 -0.000195903 0.000190576 0.000040718 -0.000313880 0.000000343 0.000040087 -0.000001416 0.000000031 0.000068617 -0.000028734 -0.000176939 0.000068633 -0.000028946 0.000176978 -0.000257924 -0.000103463 0.000077830 -0.000257903 -0.000103474 -0.000077779 -0.000360605 0.000090924 0.000000037 182.15649999999994 AuxInfo=1/0/N:10,11,15,12,8,9,6,7,13,14,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NC3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s8s9;s1s6;s1s7;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000180095 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H16N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.15649999999994 1 1 AuxInfo=1/0/N:10,11,15,12,8,9,6,7,13,14,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NC3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s8s9;s1s6;s1s7;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26214.inp" -scrdir="/scratch/" chk=000180095-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 000180095 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002537 0.000440 0.008052 0.002133 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.607435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.9273089047 182 424 182 53 53 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 31 31 31 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 0 182.15649999999994 AuxInfo=1/0/N:10,11,15,12,8,9,6,7,13,14,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NC3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s8s9;s1s6;s1s7;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.328108 0.000000 2.833384 1.494729 0.000000 5.176693 1.429585 2.522882 0.000000 5.180368 1.429592 2.522592 2.495351 0.000000 2.413619 2.548850 1.424684 3.415530 3.416484 0.000000 2.413619 2.548841 1.424683 3.415823 3.416140 2.426468 0.000000 6.554867 2.441306 3.809499 1.415566 2.846850 4.682680 4.682864 0.000000 6.557700 2.441305 3.809302 2.846854 1.415553 4.683347 4.683087 2.444849 0.000000 4.993060 2.574373 2.954393 1.520209 3.893201 3.593821 3.594377 2.546540 4.367016 0.000000 5.001019 2.574437 2.953975 3.893242 1.520219 3.595757 3.595121 4.367022 2.546482 5.148023 0.000000 7.146295 2.818190 4.312918 2.460177 2.460161 5.203213 5.203169 1.411147 1.411136 3.850149 3.850104 0.000000 1.377407 3.830952 2.455159 4.667785 4.670515 1.398890 2.783592 6.000787 6.002854 4.577061 4.582880 6.567864 0.000000 1.377406 3.830946 2.455157 4.667993 4.670269 2.783591 1.398890 6.000926 6.002655 4.577485 4.582394 6.567829 2.386798 0.000000 1.491893 5.819644 4.324937 6.641046 6.630672 3.778205 3.778205 8.030675 8.022261 6.333502 6.311142 8.637813 2.484834 2.484834 0.000000 3.392459 2.778285 2.189195 3.487958 3.489745 1.092831 3.429101 4.579175 4.580491 3.765404 3.768847 5.038958 2.151997 3.875929 4.636312 0.000000 3.392457 2.778275 2.189195 3.488469 3.489153 3.429102 1.092831 4.579510 4.580023 3.766342 3.767777 5.038879 3.875930 2.151996 4.636310 4.353840 0.000000 7.317386 3.434858 4.689664 2.170368 3.942250 5.497776 5.498070 1.095410 3.436801 2.737421 5.462401 2.175802 6.770280 6.770511 8.762111 5.357109 5.357644 0.000000 7.321894 3.434861 4.689384 3.942260 2.170359 5.498783 5.498416 3.436808 1.095416 5.462402 2.737320 2.175796 6.773529 6.773239 8.748420 5.359099 5.358437 4.340431 0.000000 4.606007 2.917826 2.946332 2.192837 4.270611 3.120760 3.750688 3.289313 4.896661 1.107334 5.378875 4.511808 3.999724 4.500609 5.871659 3.154513 4.209220 3.509582 5.972982 0.000000 4.606714 2.918050 2.946862 2.192809 4.270713 3.750798 3.121917 3.289011 4.896565 1.107337 5.379093 4.511544 4.500899 4.000823 5.872372 4.208956 3.155943 3.509136 5.972884 1.782555 0.000000 6.045364 3.482647 4.043073 2.171610 4.666809 4.646219 4.646980 2.632247 4.862777 1.102315 6.034689 4.041714 5.620949 5.621560 7.341662 4.702962 4.704294 2.357550 5.936155 1.777331 1.777329 0.000000 4.615746 2.918144 2.946454 4.270802 2.192817 3.752758 3.122840 4.896614 3.288973 5.379129 1.107343 4.511531 4.507100 4.006713 5.847156 4.212195 3.157762 5.972927 3.509050 5.669665 5.382384 6.321713 0.000000 4.615125 2.917898 2.945956 4.270644 2.192828 3.123143 3.751527 4.896637 3.289205 5.378889 1.107340 4.511714 4.006760 4.505938 5.846539 3.158820 4.210651 5.972956 3.509414 5.381906 5.669668 6.321434 1.782630 0.000000 6.054128 3.482666 4.042659 4.666782 2.171581 4.648223 4.647740 4.862688 2.632103 6.034639 1.102320 4.041562 5.627275 5.626888 7.316083 4.706636 4.705800 5.936051 2.357341 6.321395 6.321630 6.837978 1.777338 1.777344 0.000000 8.241025 3.912920 5.407649 3.448667 3.448640 6.272965 6.272918 2.175623 2.175599 4.721352 4.721272 1.094730 7.646960 7.646922 9.732538 6.044788 6.044704 2.504734 2.504701 5.407438 5.407087 4.717331 5.407039 5.407300 4.717125 0.000000 2.107009 4.734908 3.460461 5.510870 5.513244 2.189506 3.874325 6.803806 6.805674 5.351446 5.356549 7.366591 1.091970 3.352883 2.631420 2.515953 4.966036 7.535169 7.538158 4.613447 5.366155 6.335085 5.371487 4.619697 6.340853 8.421482 0.000000 2.107008 4.734900 3.460460 5.511178 5.512882 3.874324 2.189505 6.804019 6.805369 5.352077 5.355825 7.366536 3.352884 1.091970 2.631420 4.966036 2.515949 7.535531 7.537703 5.366056 4.614723 6.336033 4.619283 5.370080 6.340257 8.421421 4.210422 0.000000 2.131835 6.286367 4.817449 7.000574 7.171696 4.513439 4.004331 8.396958 8.537264 6.563918 6.934681 9.078865 3.340256 2.625209 1.099964 5.450577 4.682709 9.068627 9.298291 6.198719 5.936867 7.519840 6.362319 6.607398 7.949613 10.167441 3.616030 2.356049 0.000000 2.131837 6.286372 4.817451 7.000459 7.171830 4.004344 4.513432 8.396876 8.537380 6.563671 6.934950 9.078886 2.625229 3.340243 1.099966 4.682733 5.450561 9.068483 9.298468 5.935976 6.199141 7.519468 6.608278 6.362107 7.949850 10.167465 2.356089 3.616005 1.787118 0.000000 2.135757 6.262977 4.797112 7.249690 6.870507 4.249748 4.249768 8.595727 8.284960 7.128751 6.306711 9.052391 2.997741 2.997773 1.102542 5.064012 5.064045 9.409360 8.900716 6.706119 6.706914 8.177346 5.782345 5.781614 7.224928 10.140234 3.051947 3.052008 1.797327 1.797329 0.000000 C14H16N(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 0 182.15649999999994 AuxInfo=1/0/N:10,11,15,12,8,9,6,7,13,14,4,5,3,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NC3C3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5;s4;s5;s8s9;s1s6;s1s7;s1;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2993874 0.3598049 0.3143063 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= 7503 NPrTT= 38038 LenC2= 6994 LenP2D= 23551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.22D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.567293953996 -596.603176423780 -0.035882469783 -596.660478189671 -0.057301765892 -595.638399279320 1.022078910351 -596.764461626992 -1.126062347672 -596.783579844251 -0.019118217259 -596.801660086494 -0.018080242243 -596.803130001288 -0.001469914794 -596.803255782478 -0.000125781190 -596.803267346482 -0.000011564004 -596.803270473984 -0.000003127502 -596.803211152681 0.000059321303 -596.803211387457 -0.000000234776 -596.803211505856 -0.000000118398 -596.803211566977 -0.000000061121 -596.803211598973 -0.000000031996 -596.803211600117 -0.000000001143 -596.803211600155 -0.000000000038 -596.803211600176 -0.000000000020 -596.803211600 19 5.936721305746e+02 -3.226694928255e+03 1.107292277175e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742818. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.12D-15 1.04D-09 XBig12= 3.93D+02 9.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.12D-15 1.04D-09 XBig12= 6.27D+01 1.59D+00. 93 vectors produced by pass 2 Test12= 7.12D-15 1.04D-09 XBig12= 3.14D-01 7.57D-02. 93 vectors produced by pass 3 Test12= 7.12D-15 1.04D-09 XBig12= 7.40D-05 1.01D-03. 60 vectors produced by pass 4 Test12= 7.12D-15 1.04D-09 XBig12= 1.72D-08 2.04D-05. 7 vectors produced by pass 5 Test12= 7.12D-15 1.04D-09 XBig12= 2.81D-12 2.09D-07. 1 vectors produced by pass 6 Test12= 7.12D-15 1.04D-09 XBig12= 1.34D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 440 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.534 -0.713 132.476 -0.001 -0.011 107.540 375.141 -1.039 238.634 -0.003 -0.033 213.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1775S Fri Oct 6 16:01:30 2017 -14.27109 -10.13639 -10.13639 -10.10729 -10.10282 -10.09141 -10.09140 -10.03398 -10.03088 -10.03085 -10.00692 -10.00504 -10.00501 -10.00010 -9.99999 -1.10542 -0.94060 -0.89280 -0.89132 -0.83952 -0.81925 -0.79571 -0.77391 -0.75513 -0.72515 -0.71947 -0.66812 -0.63837 -0.63417 -0.62848 -0.60066 -0.59795 -0.57678 -0.57660 -0.53902 -0.53856 -0.53201 -0.51179 -0.50300 -0.50132 -0.48392 -0.47658 -0.47468 -0.46596 -0.46053 -0.43845 -0.43271 -0.42575 -0.41128 -0.40429 -0.40324 -0.32957 -0.32107 -0.26074 -0.22914 -0.15063 -0.13786 -0.10875 -0.10169 -0.06309 -0.05994 -0.03320 -0.02496 -0.02146 -0.01165 -0.01101 -0.00482 0.00394 0.00710 0.01990 0.02550 0.02838 0.03876 0.04837 0.05441 0.05648 0.05754 0.05791 0.06253 0.06357 0.06759 0.07827 0.09615 0.10676 0.10944 0.13173 0.14026 0.14454 0.14765 0.15200 0.15244 0.16622 0.17007 0.18165 0.18990 0.20036 0.20473 0.20772 0.21722 0.22900 0.23163 0.24133 0.24926 0.25197 0.26869 0.27221 0.28051 0.29148 0.29636 0.29759 0.30298 0.30564 0.30832 0.32793 0.33916 0.34751 0.36180 0.37312 0.37809 0.38408 0.38682 0.42587 0.44658 0.45432 0.46570 0.47961 0.49120 0.52468 0.53175 0.54262 0.54964 0.58769 0.64553 0.67476 0.68928 0.70580 0.71029 0.72862 0.76138 0.77646 0.81369 0.82472 0.82781 0.85338 0.87090 0.88006 0.90214 0.92033 0.92324 0.93889 0.98056 0.98929 1.00742 1.00791 1.01781 1.02160 1.04208 1.07171 1.07602 1.08612 1.14673 1.15979 1.20588 1.21915 1.23724 1.35481 1.36477 22.14214 22.31330 22.31505 22.37027 22.41207 22.48524 22.48683 22.49647 22.52388 22.53004 22.57174 22.57825 22.59408 22.69731 31.25525 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 N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.054975 0.101110 0.280855 0.304810 0.305104 -0.288129 -0.288149 -0.410892 -0.410719 -0.829043 -0.828993 -0.210988 -0.145851 -0.145856 -0.584797 0.293535 0.293531 0.253973 0.253940 0.234700 0.234725 0.260999 0.234641 0.234608 0.261017 0.250337 0.287631 0.287630 0.267276 0.267278 0.290691 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 15 N C C C C C C C C C C C C C C -0.054975 0.101110 0.280855 0.304810 0.305104 0.005406 0.005382 -0.156919 -0.156780 -0.098619 -0.098725 0.039348 0.141780 0.141774 0.240448 1.00000 -3.73111949e+00 1.86033528e-02 -4.95811441e-05 2.15533890e+02 -7.13346346e-01 1.32476308e+02 -1.11920363e-03 -1.06008050e-02 1.07539678e+02 -50.4227 -19.3513 -6.5472 -0.0007 -0.0004 -0.0001 4.5539 18.4672 54.7252 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -49.5409 -19.1299 54.7252 67.1052 110.1324 111.8477 154.0082 161.3447 220.8197 222.2065 315.1563 322.6187 328.9581 391.7755 393.9117 428.0966 504.7671 510.6458 523.4145 548.3249 563.2954 625.2996 656.6156 738.8442 740.8378 748.8169 789.2049 803.9088 852.1676 861.0610 910.7863 917.4638 982.3422 984.3486 993.6003 996.6248 1004.0183 1041.2903 1042.6309 1043.1298 1045.1609 1054.2169 1106.4263 1123.3583 1149.7107 1185.2177 1186.4205 1221.1677 1254.3656 1261.6561 1287.0749 1305.1943 1349.5386 1360.3863 1406.1773 1407.2072 1422.1529 1438.9119 1448.6735 1449.6011 1470.5140 1475.6368 1476.3213 1476.6344 1477.1504 1479.4723 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