Gaussian 09 GINC-KIMIK2065 CBGUSER 000190560 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:5,9,13,3,7,12,8,11,14,2,4,6,10,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s2;s5s7;s1s6;s8s10;s6;s12;s1s13;s3;s3;s5;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18105.inp" -scrdir="/scratch/" chk=000190560.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 000190560 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 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 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 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 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 10 14 3 4 8 5 15 16 6 7 9 17 18 10 12 9 19 11 20 21 11 22 13 23 14 24 25 1.3928 1.3285 1.5055 1.3893 1.4277 1.5373 1.1127 1.1079 1.4357 1.4681 1.4996 1.1128 1.1076 1.4246 1.4314 1.3415 1.0894 1.37 1.0901 1.0877 1.4328 1.0913 1.3713 1.0915 1.434 1.0866 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 3 4 2 2 2 5 5 15 2 2 6 3 3 3 9 9 17 4 4 10 4 4 9 2 2 11 5 5 7 1 1 6 8 8 10 6 6 13 12 12 14 1 1 13 1 2 2 2 3 3 3 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 13 13 13 14 14 14 14 4 8 8 5 15 16 15 16 16 6 7 7 9 17 18 17 18 18 10 12 12 9 19 19 11 20 20 7 21 21 6 11 11 10 22 22 13 23 23 14 24 24 13 25 25 118.3985 120.532 118.8505 120.5859 112.9403 108.0055 110.821 109.6159 109.3563 105.8447 119.6934 119.1816 121.1242 112.3847 109.7981 109.5352 108.3319 110.7278 105.8457 118.9916 123.6766 117.3316 121.1262 117.0688 121.805 120.8986 118.7675 120.3339 121.7745 115.9715 122.2382 122.1319 117.8091 120.059 119.7703 122.0125 118.2172 120.1114 118.8556 121.033 118.9086 121.8263 119.265 123.1179 117.1016 119.7805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 15 15 15 16 16 16 2 2 7 7 2 2 6 6 3 3 17 17 18 18 4 4 12 12 4 4 10 10 4 4 19 19 2 2 20 20 1 1 6 6 6 6 23 23 12 12 24 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 10 10 14 14 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 11 13 25 5 15 16 5 15 16 6 7 6 7 11 20 11 20 9 17 18 9 17 18 9 17 18 10 12 10 12 9 19 9 19 7 21 7 21 7 21 1 11 1 11 13 23 13 23 5 21 5 21 10 22 10 22 8 22 8 22 14 24 14 24 1 25 1 25 0.0804 -179.8778 0.0102 179.9952 -28.3541 93.0373 -151.4475 153.6792 -84.9294 30.5858 -178.3879 1.938 -0.4567 179.8692 178.3201 -1.7376 0.3545 -179.7031 39.4037 -81.2457 162.9275 -81.0723 158.2783 42.4515 163.3065 42.6571 -73.1697 0.2864 -179.5302 179.954 0.1374 13.2775 -166.6572 -166.3918 13.6735 -27.5277 153.8902 93.9627 -84.6194 -150.3831 31.0348 -179.969 -0.0118 -0.1408 179.8164 179.9327 -0.0288 0.1133 -179.8482 0.8735 179.3664 -179.195 -0.702 -0.0733 179.8833 179.9853 -0.0582 179.8657 -0.0925 -0.0933 179.9485 -0.0307 -179.9961 179.9299 -0.0354 -0.0346 179.9808 179.9316 -0.053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5350 LenP2D= 18786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.44D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.01171 0.01322 0.01561 0.01678 0.01692 0.01709 0.01712 0.01862 0.01889 0.01925 0.02012 0.02028 0.02040 0.02141 0.02155 0.02211 0.02287 0.03744 0.04253 0.05519 0.05987 0.08739 0.09171 0.09474 0.11764 0.13607 0.15987 0.15998 0.16003 0.16011 0.16064 0.16355 0.20138 0.21280 0.22097 0.22622 0.23578 0.24252 0.24499 0.24966 0.25739 0.28012 0.30366 0.31648 0.32312 0.32422 0.32840 0.32857 0.33968 0.34059 0.34662 0.34708 0.34846 0.35027 0.35149 0.35387 0.36362 0.38598 0.39277 0.40452 0.41932 0.43049 0.44119 0.45216 0.49666 0.50775 0.54745 0.56937 RFO step: Lambda=-5.26765893D-08. 1 2 0.00064570 0.00000031 0.00000084 0.00000081 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 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 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 2.63094 2.54324 2.88096 2.67473 2.69652 2.92107 2.10090 2.08891 2.73333 2.78916 2.86950 2.10162 2.08939 2.74537 2.71175 2.58112 2.07033 2.63957 2.07248 2.07299 2.70093 2.06722 2.63864 2.06760 2.70478 2.06858 2.07303 2.05482 2.07892 2.10389 2.09868 1.96434 1.88776 1.92574 1.89350 1.92867 1.86008 2.08355 2.06768 2.13196 1.92960 1.92289 1.92094 1.90088 1.93194 1.85619 2.08523 2.16322 2.03472 2.12329 2.07890 2.08065 2.11857 2.07295 2.09165 2.11018 2.07338 2.09873 2.14719 2.05102 2.08498 2.09533 2.13378 2.05407 2.09440 2.10030 2.08845 2.07907 2.11436 2.08975 2.15610 2.02827 2.09881 0.00271 -3.13520 0.00582 -3.13945 -0.60215 1.48945 -2.76538 2.60183 -1.58975 0.43861 -3.08024 0.06128 -0.00085 3.14067 3.07452 -0.06156 -0.00397 -3.14006 0.80724 -1.29477 2.94695 -1.28103 2.90014 0.85868 2.96885 0.86683 -1.17463 0.00711 -3.12814 -3.13440 0.01353 0.26494 -2.90516 -2.87673 0.23635 -0.53988 2.64693 1.57524 -1.52113 -2.67315 0.51367 3.13661 -0.00873 -0.01087 3.12697 -3.13698 0.01318 0.01079 -3.12223 0.00115 3.09686 -3.11191 -0.01619 0.00231 -3.14058 3.13834 -0.00456 -3.14108 0.00176 0.00406 -3.13629 -0.00326 3.14146 3.12983 -0.00864 -0.00563 3.13979 3.13288 -0.00489 0.00005 -0.00005 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00004 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00010 -0.00006 -0.00003 0.00005 0.00004 0.00003 -0.00001 0.00003 0.00013 0.00008 0.00003 -0.00001 -0.00011 0.00010 -0.00004 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00001 0.00012 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00020 0.00020 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 -0.00006 -0.00005 0.00003 0.00009 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00012 -0.00008 0.00020 -0.00001 -0.00008 0.00010 -0.00006 -0.00007 0.00014 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00010 0.00010 -0.00005 0.00009 -0.00004 0.00002 0.00009 -0.00010 -0.00006 0.00001 0.00001 -0.00009 -0.00027 -0.00025 -0.00014 -0.00027 -0.00024 -0.00014 -0.00010 -0.00013 -0.00011 -0.00013 0.00015 0.00020 0.00015 0.00020 0.00054 0.00050 0.00049 0.00041 0.00036 0.00035 0.00042 0.00037 0.00037 -0.00002 0.00010 0.00000 0.00012 0.00031 0.00048 0.00028 0.00046 -0.00043 -0.00056 -0.00047 -0.00060 -0.00041 -0.00054 0.00018 0.00011 0.00007 0.00000 -0.00015 -0.00011 -0.00004 0.00000 0.00000 0.00012 -0.00017 -0.00005 -0.00005 -0.00011 -0.00011 -0.00016 -0.00014 -0.00009 -0.00008 -0.00003 -0.00001 0.00002 -0.00005 -0.00002 0.00003 0.00012 0.00000 0.00010 0.00011 -0.00005 0.00010 0.00004 0.00000 0.00000 -0.00011 0.00004 -0.00006 0.00002 0.00006 -0.00010 0.00002 0.00001 0.00000 0.00005 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00002 -0.00007 0.00004 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00002 -0.00006 0.00010 -0.00001 -0.00003 0.00005 -0.00008 -0.00015 0.00019 -0.00006 -0.00006 0.00016 0.00001 -0.00005 0.00004 -0.00004 0.00005 0.00000 0.00003 -0.00007 0.00004 -0.00004 0.00006 -0.00001 0.00002 -0.00005 0.00003 -0.00005 0.00011 -0.00006 -0.00006 0.00002 0.00005 0.00004 0.00007 -0.00010 0.00005 0.00009 -0.00013 0.00015 -0.00004 -0.00016 0.00023 0.00032 0.00031 0.00042 0.00005 0.00003 0.00014 -0.00046 -0.00068 -0.00019 -0.00040 0.00021 0.00019 -0.00007 -0.00009 0.00023 0.00045 0.00023 0.00027 0.00049 0.00027 0.00018 0.00040 0.00018 0.00026 0.00009 0.00049 0.00032 0.00047 0.00065 0.00024 0.00042 -0.00048 -0.00057 -0.00075 -0.00084 -0.00062 -0.00071 -0.00028 -0.00009 -0.00012 0.00007 0.00027 0.00024 0.00010 0.00007 0.00014 0.00024 -0.00004 0.00005 0.00025 0.00010 0.00026 0.00012 0.00002 0.00016 -0.00016 -0.00002 -0.00010 -0.00015 -0.00008 -0.00012 0.00014 -0.00026 0.00018 -0.00022 0.00012 -0.00015 0.00004 0.00001 0.00005 0.00004 -0.00008 0.00003 -0.00003 0.00015 0.00014 -0.00007 0.00001 -0.00010 0.00009 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00014 0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00003 -0.00024 0.00018 0.00003 0.00003 -0.00005 0.00008 0.00000 -0.00001 0.00001 -0.00014 -0.00020 0.00021 0.00004 -0.00008 0.00018 0.00000 -0.00006 0.00006 -0.00016 -0.00003 0.00020 0.00001 -0.00015 0.00014 -0.00011 -0.00001 0.00013 0.00000 -0.00007 0.00007 -0.00006 0.00015 -0.00009 -0.00006 -0.00008 0.00015 -0.00002 0.00016 -0.00014 0.00006 0.00017 -0.00024 0.00009 -0.00002 -0.00015 0.00014 0.00005 0.00006 0.00028 -0.00022 -0.00021 0.00001 -0.00057 -0.00081 -0.00029 -0.00054 0.00036 0.00040 0.00008 0.00012 0.00078 0.00095 0.00072 0.00068 0.00086 0.00063 0.00059 0.00077 0.00054 0.00024 0.00019 0.00050 0.00044 0.00078 0.00113 0.00052 0.00088 -0.00091 -0.00113 -0.00122 -0.00145 -0.00103 -0.00125 -0.00010 0.00002 -0.00005 0.00007 0.00011 0.00013 0.00006 0.00007 0.00013 0.00036 -0.00022 0.00001 0.00019 -0.00001 0.00015 -0.00005 -0.00012 0.00007 -0.00023 -0.00005 -0.00011 -0.00013 -0.00013 -0.00015 0.00016 -0.00014 0.00018 -0.00012 2.63106 2.54309 2.88100 2.67474 2.69657 2.92111 2.10081 2.08894 2.73330 2.78931 2.86964 2.10155 2.08939 2.74527 2.71184 2.58113 2.07032 2.63960 2.07250 2.07301 2.70092 2.06723 2.63862 2.06760 2.70493 2.06859 2.07306 2.05478 2.07896 2.10390 2.09865 1.96409 1.88794 1.92577 1.89353 1.92861 1.86017 2.08356 2.06766 2.13197 1.92946 1.92269 1.92115 1.90092 1.93186 1.85637 2.08523 2.16316 2.03478 2.12313 2.07887 2.08085 2.11858 2.07280 2.09179 2.11007 2.07337 2.09886 2.14719 2.05095 2.08504 2.09528 2.13393 2.05398 2.09434 2.10022 2.08860 2.07906 2.11451 2.08961 2.15617 2.02844 2.09857 0.00280 -3.13523 0.00567 -3.13931 -0.60210 1.48951 -2.76510 2.60161 -1.58996 0.43861 -3.08081 0.06047 -0.00114 3.14013 3.07487 -0.06117 -0.00390 -3.13994 0.80802 -1.29382 2.94767 -1.28035 2.90099 0.85930 2.96944 0.86760 -1.17409 0.00735 -3.12795 -3.13391 0.01397 0.26572 -2.90403 -2.87621 0.23723 -0.54079 2.64580 1.57402 -1.52258 -2.67418 0.51241 3.13651 -0.00871 -0.01092 3.12704 -3.13687 0.01331 0.01085 -3.12216 0.00128 3.09722 -3.11213 -0.01618 0.00250 -3.14059 3.13849 -0.00460 -3.14120 0.00182 0.00382 -3.13634 -0.00337 3.14133 3.12970 -0.00879 -0.00547 3.13964 3.13306 -0.00501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.003445 0.000646 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018590e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 14 10 14 3 4 8 5 15 16 6 7 9 17 18 10 12 9 19 11 20 21 11 22 13 23 14 24 25 1.3922 1.3458 1.5245 1.4154 1.4269 1.5458 1.1117 1.1054 1.4464 1.476 1.5185 1.1121 1.1057 1.4528 1.435 1.3659 1.0956 1.3968 1.0967 1.097 1.4293 1.0939 1.3963 1.0941 1.4313 1.0946 1.097 -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 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 10 3 3 4 2 2 2 5 5 15 2 2 6 3 3 3 9 9 17 4 4 10 4 4 9 2 2 11 5 5 7 1 1 6 8 8 10 6 6 13 12 12 14 1 1 13 1 2 2 2 3 3 3 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 13 13 13 14 14 14 14 4 8 8 5 15 16 15 16 16 6 7 7 9 17 18 17 18 18 10 12 12 9 19 19 11 20 20 7 21 21 6 11 11 10 22 22 13 23 23 14 24 24 13 25 25 117.7326 119.1135 120.544 120.2453 112.5481 108.1607 110.3368 108.4897 110.5045 106.575 119.3786 118.4691 122.1522 110.5582 110.1736 110.0616 108.9125 110.6919 106.3518 119.4747 123.9434 116.581 121.6555 119.1122 119.2125 121.3853 118.7712 119.8428 120.9045 118.7962 120.2483 123.0247 117.5146 119.4604 120.0538 122.2569 117.6893 120.0003 120.3384 119.6594 119.122 121.1437 119.7341 123.5356 116.2112 120.2529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 4 4 4 8 8 8 3 3 8 8 3 3 4 4 2 2 2 15 15 15 16 16 16 2 2 7 7 2 2 6 6 3 3 17 17 18 18 4 4 12 12 4 4 10 10 4 4 19 19 2 2 20 20 1 1 6 6 6 6 23 23 12 12 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 10 10 14 14 3 3 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:5,9,13,3,7,12,8,11,14,2,4,6,10,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s2;s5s7;s1s6;s8s10;s6;s12;s1s13;s3;s3;s5;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.206656 0.000000 5.710803 1.505502 0.000000 3.757273 1.389259 2.514290 0.000000 6.511769 2.536521 1.537284 2.890185 0.000000 2.465776 2.442789 3.831439 1.435677 4.304665 0.000000 4.993356 2.464583 2.870259 1.468078 2.483397 2.528898 0.000000 3.673589 1.427657 2.525661 2.446764 3.813843 2.826942 3.784354 0.000000 6.168814 2.852722 2.523503 2.447644 1.499646 3.742153 1.341498 4.276434 0.000000 1.392839 2.814598 4.319352 2.464368 5.147333 1.424566 3.819309 2.424686 4.904182 0.000000 2.419728 2.433880 3.792830 2.838144 4.935615 2.475311 4.305735 1.369974 5.109527 1.432825 0.000000 2.824069 3.776548 5.041595 2.527631 5.224209 1.431355 2.988933 4.256400 4.311197 2.439383 3.761046 0.000000 2.429578 4.870300 6.244255 3.764113 6.542998 2.428701 4.359453 5.042388 5.679456 2.774512 4.207165 1.371282 0.000000 1.328506 5.004347 6.488712 4.216081 7.066940 2.782618 5.176925 4.760973 6.458228 2.337740 3.631382 2.416154 1.433962 0.000000 6.125691 2.130773 1.112679 3.035620 2.179398 4.299296 3.294933 2.982044 2.954687 4.764081 4.214119 5.470530 6.660063 6.902440 0.000000 6.174491 2.163277 1.107914 3.386401 2.172493 4.577471 3.881297 2.665567 3.452636 4.818170 4.017263 5.870977 6.997171 7.085841 1.771634 0.000000 6.708174 2.971785 2.181820 3.326452 1.112778 4.616794 3.019310 4.088151 2.130010 5.388831 5.157101 5.511046 6.777752 7.267610 3.076905 2.404974 0.000000 7.541691 3.464257 2.174576 3.895339 1.107614 5.327878 3.343322 4.670124 2.156739 6.165667 5.875738 6.215613 7.553865 8.105599 2.403642 2.593342 1.771486 0.000000 5.110249 3.417331 3.940065 2.190383 3.487402 2.730694 1.089445 4.626580 2.127675 4.142511 4.915811 2.636384 3.958578 5.015224 4.260692 4.966323 3.980724 4.247478 0.000000 4.556158 2.173564 2.703418 3.420536 4.132203 3.916764 4.637437 1.090075 4.899571 3.420440 2.138577 5.346467 6.106928 5.729443 3.051179 2.429764 4.359909 4.825699 5.559851 0.000000 7.105437 3.936985 3.468987 3.453084 2.204707 4.647058 2.130609 5.362148 1.087714 5.893781 6.181133 4.989924 6.348813 7.270324 3.769932 4.334375 2.699712 2.429157 2.495930 5.960290 0.000000 2.612649 3.437362 4.681732 3.929206 5.911383 3.450311 5.396967 2.157078 6.180327 2.173177 1.091342 4.611665 4.809500 3.937317 5.049024 4.734320 6.083022 6.815003 5.987117 2.499077 7.257336 0.000000 3.915550 4.142532 5.181155 2.764536 5.065396 2.179014 2.643707 4.912164 3.909674 3.429085 4.646680 1.091495 2.148259 3.420610 5.585416 6.103415 5.377737 5.981478 1.948221 5.985265 4.385415 5.576011 0.000000 3.389361 5.864541 7.183171 4.673041 7.348349 3.429329 5.040058 6.115923 6.346380 3.859814 5.291979 2.152390 1.086639 2.181853 7.583730 7.978954 7.572727 8.332804 4.445277 7.185889 6.886369 5.864493 2.507046 0.000000 2.072845 6.065831 7.559279 5.312768 8.159536 3.879727 6.254933 5.714791 7.543825 3.324499 4.491954 3.407780 2.196082 1.097142 7.960165 8.121146 8.336059 9.201320 6.035433 6.626252 8.335365 4.594604 4.329151 2.510096 0.000000 1.5592233 0.5369564 0.4039761 -9.91451 -9.91400 -9.91174 -9.90542 -9.90445 -9.90432 -9.90394 -9.90214 -9.90094 -0.86652 -0.79683 -0.74473 -0.73864 -0.69936 -0.67469 -0.66142 -0.59146 -0.57814 -0.55828 -0.54469 -0.49127 -0.47614 -0.45352 -0.44716 -0.42695 -0.41264 -0.39153 -0.38881 -0.37528 -0.37004 -0.36691 -0.35938 -0.34197 -0.33671 -0.32071 -0.30654 -0.29558 -0.28437 -0.27935 -0.24580 -0.22644 -0.19655 -0.18841 -0.08306 -0.04788 -0.04322 0.01867 0.04948 0.08838 0.09344 0.10934 0.11577 0.12230 0.13221 0.13564 0.13848 0.15101 0.16067 0.17230 0.17754 0.18037 0.19163 0.19829 0.20804 0.22398 0.22817 0.23695 0.24376 0.25248 0.25803 0.27208 0.27676 0.28516 0.29148 0.30274 0.31163 0.31824 0.32766 0.33845 0.34496 0.34614 0.35255 0.36289 0.36396 0.36895 0.37360 0.37964 0.38965 0.39516 0.40146 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140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -13.99223 -9.93609 -9.93282 -9.91965 -9.91824 -9.91451 -9.91400 -9.91174 -9.90542 -9.90445 -9.90432 -9.90394 -9.90214 -9.90094 -0.86652 -0.79683 -0.74473 -0.73864 -0.69936 -0.67469 -0.66142 -0.59146 -0.57814 -0.55828 -0.54469 -0.49127 -0.47614 -0.45352 -0.44716 -0.42695 -0.41264 -0.39153 -0.38881 -0.37528 -0.37004 -0.36691 -0.35938 -0.34197 -0.33671 -0.32071 -0.30654 -0.29558 -0.28437 -0.27935 -0.24580 -0.22644 -0.19655 -0.18841 -0.08306 -0.04788 -0.04322 0.01867 0.04948 0.08838 0.09344 0.10934 0.11577 0.12230 0.13221 0.13564 0.13848 0.15101 0.16067 0.17230 0.17754 0.18037 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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 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 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 1.15975 0.83030 0.88877 0.74431 0.97344 1.13157 0.82128 -0.01074 0.18475 0.28251 1.17435 0.81379 0.75510 0.40445 0.91192 0.92832 0.75856 -0.09345 -0.21572 0.19717 1.17422 0.81420 0.72120 0.65504 0.87326 0.89760 0.91819 0.11276 0.17981 0.22709 1.17428 0.81374 0.74898 0.47928 0.91776 0.92487 0.78847 -0.12474 -0.09695 0.21167 1.17424 0.81425 0.72356 0.64361 0.90775 0.86344 0.91347 0.18247 0.04575 0.20058 1.17429 0.81375 0.75336 0.42690 0.92817 0.92276 0.77986 -0.13538 -0.12517 0.22301 1.17433 0.81399 0.75012 0.51241 0.93761 0.91597 0.78661 0.05072 0.14405 0.24575 1.17435 0.81399 0.75267 0.54484 0.93984 0.93175 0.76158 0.11270 0.12633 0.24893 1.17441 0.81407 0.75282 0.51868 0.93424 0.91047 0.75198 0.05775 0.08413 0.22172 1.17435 0.81381 0.76179 0.41385 0.86594 0.94026 0.78481 0.06463 0.05319 0.21680 1.17437 0.81398 0.75549 0.53380 0.94080 0.93238 0.75028 0.04816 0.16860 0.22487 1.17436 0.81398 0.75639 0.51485 0.94295 0.93881 0.74421 0.01428 0.15463 0.23180 1.17436 0.81407 0.75392 0.51889 0.93620 0.93210 0.76138 -0.01416 0.08062 0.24571 1.17441 0.81415 0.76916 0.50515 0.95445 0.88542 0.74945 0.16033 0.15354 0.22073 0.50916 0.25797 0.51296 0.26229 0.50781 0.26640 0.51248 0.27020 0.52154 0.26284 0.51903 0.23848 0.52026 0.25185 0.51334 0.22406 0.51963 0.25015 0.51756 0.25145 0.51693 0.24468 2.5597 -1.6702 -0.0363 3.0567 -73.9344 -74.0414 -85.5803 7.9105 0.5143 0.2890 3.9176 3.8106 -7.7283 7.9105 0.5143 0.2890 3.9687 -0.9150 0.8041 1.4811 -24.8455 2.2621 -0.8707 2.7707 -1.4657 0.2211 -2409.0139 -872.6779 -116.5207 71.1390 -1.4613 13.2501 8.3038 1.7681 -1.8667 -580.3867 -476.6151 -200.6592 -3.8600 -0.1267 -0.3294 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:5,9,13,3,7,12,8,11,14,2,4,6,10,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s2;s5s7;s1s6;s8s10;s6;s12;s1s13;s3;s3;s5;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.246816 0.000000 5.769199 1.524539 0.000000 3.799117 1.415406 2.535222 0.000000 6.566866 2.553607 1.545764 2.920740 0.000000 2.500712 2.470664 3.864198 1.446415 4.342135 0.000000 5.056276 2.484653 2.862067 1.475959 2.510349 2.557886 0.000000 3.695392 1.426936 2.563487 2.464584 3.825942 2.843874 3.801904 0.000000 6.248117 2.886186 2.518657 2.481944 1.518476 3.791589 1.365868 4.307809 0.000000 1.392233 2.855798 4.378712 2.504114 5.200883 1.452788 3.873629 2.448168 4.977158 0.000000 2.412400 2.462363 3.853571 2.867486 4.973950 2.489151 4.342600 1.396803 5.165653 1.429270 0.000000 2.856051 3.811872 5.078046 2.543472 5.275370 1.434996 3.033762 4.276481 4.374683 2.456725 3.770577 0.000000 2.447095 4.920502 6.301487 3.801625 6.613937 2.452064 4.428864 5.071765 5.767542 2.784714 4.213802 1.396310 0.000000 1.345824 5.050694 6.547744 4.254376 7.128624 2.810407 5.239820 4.790959 6.539411 2.343799 3.636174 2.437952 1.431310 0.000000 6.165413 2.148660 1.111747 2.997472 2.171487 4.280932 3.186795 3.068510 2.861636 4.806458 4.300309 5.435700 6.653638 6.920281 0.000000 6.240163 2.171978 1.105401 3.425476 2.192793 4.628421 3.902701 2.686165 3.475028 4.883723 4.073655 5.931551 7.075905 7.161235 1.777370 0.000000 6.686821 2.930997 2.193612 3.302108 1.112131 4.589620 3.024917 4.030885 2.153446 5.367295 5.118436 5.502981 6.784259 7.257550 3.089627 2.475637 0.000000 7.613454 3.496962 2.187325 3.941580 1.105656 5.382156 3.379663 4.699992 2.171338 6.236489 5.932479 6.283705 7.642294 8.184205 2.438593 2.582089 1.775296 0.000000 5.225836 3.461518 3.935412 2.225346 3.505342 2.803206 1.095572 4.676037 2.127561 4.241390 4.990465 2.732187 4.080418 5.130281 4.142191 4.991327 3.983078 4.269691 0.000000 4.573729 2.178384 2.752997 3.447742 4.147861 3.940479 4.662265 1.096707 4.935684 3.443230 2.162966 5.373160 6.139351 5.759185 3.193614 2.444133 4.311638 4.857581 5.612153 0.000000 7.174150 3.980914 3.489204 3.479627 2.261391 4.682015 2.139747 5.404075 1.096979 5.958466 6.238598 5.031064 6.415517 7.333877 3.697027 4.385149 2.779565 2.490718 2.453226 6.014191 0.000000 2.594454 3.465906 4.747378 3.961149 5.949229 3.467353 5.436467 2.186039 6.237904 2.166229 1.093926 4.621809 4.810366 3.935924 5.158334 4.792694 6.041723 6.871209 6.066223 2.526533 7.317528 0.000000 3.949872 4.208548 5.245512 2.806987 5.152989 2.200553 2.721227 4.957942 4.005016 3.462729 4.678132 1.094128 2.158421 3.432853 5.562989 6.194939 5.413706 6.086535 2.071485 6.040317 4.452073 5.604542 0.000000 3.417678 5.919036 7.241523 4.710926 7.422574 3.454398 5.109339 6.151717 6.434747 3.878278 5.306945 2.174611 1.094646 2.191133 7.569141 8.062753 7.586620 8.424474 4.562425 7.225427 6.949642 5.874383 2.503919 0.000000 2.078178 6.108793 7.616272 5.350626 8.220092 3.907290 6.320123 5.739825 7.626817 3.324825 4.489675 3.433958 2.198681 1.097001 7.978225 8.193511 8.323941 9.278658 6.155190 6.648842 8.401251 4.583175 4.343016 2.526922 0.000000 1.5447205 0.5250265 0.3969004 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5342 LenP2D= 18718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.59D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.783818006580 -555.853181235837 -0.069363229257 -555.955553078908 -0.102371843072 -555.957909652544 -0.002356573636 -555.967653172955 -0.009743520411 -555.967982729900 -0.000329556945 -555.967996039929 -0.000013310029 -555.968001783483 -0.000005743553 -555.967893047854 0.000108735629 -555.967893165425 -0.000000117571 -555.967893318707 -0.000000153282 -555.967893478530 -0.000000159823 -555.967893494102 -0.000000015572 -555.967893495014 -0.000000000912 -555.967893495170 -0.000000000156 -555.967893495178 -0.000000000008 -555.967893495173 0.000000000004 -555.967893495 17 5.535842902857e+02 -2.897629427033e+03 9.848222891313e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00708134e+00 -6.57104527e-01 -1.42680204e-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 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 0.003518215 0.015774578 0.000367955 0.003041010 0.018016565 0.003410236 0.008672797 0.002830706 -0.003526769 -0.003693756 -0.011940940 0.000800729 0.008602082 0.006311354 0.004739674 0.004170970 -0.006343302 -0.000997683 -0.018511699 0.000464029 -0.005137790 0.016413268 -0.002917833 -0.000653592 0.019633066 -0.004932261 -0.000166205 -0.011426287 0.011820889 0.000625808 -0.021856476 -0.000462873 0.000428472 0.018752302 -0.002749184 -0.001151041 -0.018260606 0.002585428 0.000868606 -0.005710727 -0.011162194 -0.000060339 0.000638583 -0.001087972 0.000370882 -0.001594128 -0.000265431 -0.001323327 0.000269612 0.000174148 0.000047447 -0.000694326 -0.000748150 0.000940262 0.002630352 -0.005227500 -0.000096129 0.002445421 0.003583478 0.000092258 0.000190014 -0.007705088 -0.000334679 -0.002407433 0.000501465 0.000216358 -0.001936242 -0.002516439 0.000539689 -0.002744856 -0.004765011 -0.000013398 -0.000141155 0.000761538 0.000012575 0.021856476 0.007199242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.972714461955 -555.972735657083 -0.000021195127 -555.972735130741 0.000000526342 -555.972735791192 -0.000000660451 -555.972735822392 -0.000000031200 -555.972735827217 -0.000000004826 -555.972735827806 -0.000000000589 -555.972735827846 -0.000000000040 -555.972735827848 -0.000000000002 -555.972735828 9 5.530884824531e+02 -2.883718510228e+03 9.781627574868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 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 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 -13.995052 -9.939100 -9.934644 -9.924770 -9.922014 -9.920310 -9.918993 -9.915298 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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 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 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 1.15980 0.83025 0.89112 0.75764 0.96826 1.12056 0.82194 -0.00622 0.18794 0.28522 1.17439 0.81381 0.75431 0.42727 0.90361 0.92006 0.75378 -0.09367 -0.21921 0.20011 1.17425 0.81420 0.72114 0.66543 0.86402 0.89887 0.91522 0.11513 0.19103 0.21821 1.17433 0.81377 0.74784 0.50559 0.90964 0.91598 0.78329 -0.13602 -0.10630 0.21477 1.17426 0.81427 0.72377 0.64916 0.90742 0.85550 0.91111 0.18084 0.05186 0.19569 1.17433 0.81378 0.75163 0.45582 0.91953 0.91420 0.77640 -0.15125 -0.12664 0.22419 1.17437 0.81402 0.74976 0.53530 0.92557 0.91149 0.78191 0.05126 0.14147 0.24940 1.17438 0.81401 0.75165 0.56328 0.92913 0.92902 0.75815 0.12783 0.12956 0.25333 1.17446 0.81410 0.75350 0.53214 0.92036 0.90331 0.74567 0.05855 0.08449 0.22544 1.17438 0.81383 0.76205 0.42110 0.86492 0.93341 0.78057 0.05711 0.05975 0.22001 1.17439 0.81400 0.75543 0.54648 0.93109 0.93151 0.74693 0.05007 0.15999 0.22884 1.17439 0.81400 0.75608 0.53304 0.93273 0.93729 0.73819 0.02292 0.15257 0.23565 1.17439 0.81411 0.75411 0.52087 0.92632 0.92853 0.75906 -0.01089 0.07675 0.25017 1.17443 0.81416 0.76955 0.50599 0.95208 0.88101 0.74701 0.15813 0.14839 0.22415 0.50856 0.26087 0.51390 0.26026 0.50747 0.26596 0.51280 0.26998 0.51820 0.26593 0.51596 0.24605 0.51576 0.26169 0.51189 0.22743 0.51777 0.24959 0.51396 0.25965 0.51658 0.24454 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 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 -0.016517 0.365536 -0.577504 0.177104 -0.463866 0.248013 -0.334561 -0.430347 -0.212021 -0.087116 -0.338731 -0.296868 -0.193420 -0.374902 0.230571 0.225837 0.226568 0.217216 0.215867 0.237997 0.222551 0.260683 0.232641 0.226390 0.238878 0.00000 9.95545883e-01 -6.87354752e-01 -1.72006013e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5304 -1.7471 -0.0437 3.0753 -73.9103 -73.8479 -86.0255 7.8079 0.5825 0.3777 4.0176 4.0800 -8.0976 7.8079 0.5825 0.3777 3.3294 -3.0699 0.3797 1.8160 -25.5161 2.2252 -0.8799 2.3631 -1.4829 0.1548 -2456.8111 -873.8115 -120.4931 75.7836 3.1407 15.2227 6.2627 3.3416 -6.3727 -589.0046 -489.6142 -203.6150 -5.7224 0.1481 0.0901 0 -555.9727358 8.546E-9 2.623E-5 2.9870069,3.0333624,-6.0203693,5.8049638,0.433108,0.2807884 C01 [X(C13H11N1)] 0.9955459 -0.6873548 -0.0172006 @ -0.000082093 -0.000030279 -0.000004579 -0.000000774 -0.000009072 -0.000001268 0.000015282 0.000016665 -0.000056751 -0.000037703 0.000020648 0.000017435 0.000036702 0.000042706 0.000050250 -0.000001198 0.000044623 0.000005497 -0.000004401 -0.000046437 -0.000005829 -0.000007995 -0.000005248 -0.000005860 0.000000339 -0.000013191 -0.000000324 0.000078440 -0.000027057 0.000000684 -0.000024812 0.000010961 -0.000009931 0.000001675 -0.000038477 0.000002584 0.000016103 -0.000043478 -0.000002647 0.000034398 0.000098725 0.000015899 -0.000006897 0.000002920 0.000027926 0.000002932 0.000008486 0.000013528 -0.000022844 0.000014312 -0.000023579 0.000003167 -0.000013567 -0.000003359 0.000000791 0.000004857 -0.000005553 0.000016547 0.000001247 -0.000005897 0.000013816 -0.000002845 -0.000008955 -0.000019624 -0.000009543 -0.000004135 0.000010675 0.000001708 0.000009052 -0.000014039 0.000002170 0.000000316 -0.000008486 -0.000030835 -0.000004506 170.14579999999995 AuxInfo=1/0/N:5,9,13,3,7,12,8,11,14,2,4,6,10,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s2;s5s7;s1s6;s8s10;s6;s12;s1s13;s3;s3;s5;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000190560 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:5,9,13,3,7,12,8,11,14,2,4,6,10,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s2;s5s7;s1s6;s8s10;s6;s12;s1s13;s3;s3;s5;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18563.inp" -scrdir="/scratch/" chk=000190560-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 000190560 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 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 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 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 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| 0.000100 0.000026 0.005964 0.001658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.945083e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.4945431414 162 380 162 48 48 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 25 25 25 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 0 170.14579999999995 AuxInfo=1/0/N:5,9,13,3,7,12,8,11,14,2,4,6,10,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s2;s5s7;s1s6;s8s10;s6;s12;s1s13;s3;s3;s5;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.246816 0.000000 5.769199 1.524539 0.000000 3.799117 1.415406 2.535222 0.000000 6.566866 2.553607 1.545763 2.920740 0.000000 2.500712 2.470664 3.864198 1.446416 4.342135 0.000000 5.056276 2.484653 2.862066 1.475959 2.510349 2.557887 0.000000 3.695392 1.426936 2.563487 2.464584 3.825941 2.843874 3.801904 0.000000 6.248117 2.886186 2.518657 2.481944 1.518476 3.791590 1.365867 4.307809 0.000000 1.392233 2.855798 4.378712 2.504115 5.200883 1.452788 3.873629 2.448168 4.977158 0.000000 2.412401 2.462362 3.853570 2.867486 4.973949 2.489150 4.342600 1.396803 5.165652 1.429270 0.000000 2.856050 3.811872 5.078046 2.543473 5.275370 1.434996 3.033763 4.276481 4.374683 2.456725 3.770577 0.000000 2.447095 4.920503 6.301487 3.801625 6.613937 2.452064 4.428865 5.071766 5.767542 2.784715 4.213802 1.396310 0.000000 1.345824 5.050694 6.547744 4.254376 7.128623 2.810406 5.239820 4.790959 6.539411 2.343799 3.636174 2.437951 1.431311 0.000000 6.165413 2.148661 1.111747 2.997472 2.171488 4.280933 3.186795 3.068511 2.861636 4.806459 4.300309 5.435700 6.653638 6.920281 0.000000 6.240164 2.171979 1.105402 3.425476 2.192793 4.628421 3.902701 2.686165 3.475028 4.883723 4.073655 5.931551 7.075906 7.161235 1.777370 0.000000 6.686821 2.930997 2.193611 3.302108 1.112130 4.589620 3.024917 4.030886 2.153446 5.367295 5.118435 5.502981 6.784259 7.257550 3.089627 2.475637 0.000000 7.613454 3.496963 2.187325 3.941580 1.105656 5.382157 3.379663 4.699992 2.171338 6.236490 5.932479 6.283706 7.642294 8.184205 2.438594 2.582089 1.775296 0.000000 5.225836 3.461517 3.935411 2.225345 3.505342 2.803207 1.095571 4.676037 2.127560 4.241390 4.990464 2.732187 4.080419 5.130281 4.142191 4.991327 3.983077 4.269690 0.000000 4.573728 2.178384 2.752997 3.447742 4.147860 3.940479 4.662265 1.096706 4.935684 3.443230 2.162965 5.373160 6.139351 5.759185 3.193615 2.444133 4.311638 4.857581 5.612153 0.000000 7.174150 3.980914 3.489203 3.479627 2.261391 4.682016 2.139747 5.404075 1.096979 5.958466 6.238598 5.031064 6.415517 7.333877 3.697027 4.385149 2.779565 2.490717 2.453226 6.014190 0.000000 2.594454 3.465906 4.747379 3.961149 5.949229 3.467353 5.436468 2.186039 6.237904 2.166229 1.093927 4.621809 4.810366 3.935924 5.158335 4.792695 6.041724 6.871209 6.066223 2.526533 7.317528 0.000000 3.949871 4.208548 5.245512 2.806988 5.152989 2.200554 2.721228 4.957943 4.005017 3.462730 4.678132 1.094128 2.158420 3.432852 5.562989 6.194940 5.413706 6.086536 2.071486 6.040317 4.452073 5.604542 0.000000 3.417678 5.919037 7.241523 4.710926 7.422574 3.454398 5.109340 6.151718 6.434747 3.878278 5.306945 2.174611 1.094645 2.191134 7.569142 8.062754 7.586621 8.424474 4.562426 7.225427 6.949642 5.874384 2.503918 0.000000 2.078178 6.108793 7.616272 5.350626 8.220092 3.907289 6.320123 5.739825 7.626816 3.324825 4.489675 3.433957 2.198681 1.097001 7.978225 8.193511 8.323942 9.278658 6.155190 6.648842 8.401251 4.583175 4.343015 2.526922 0.000000 C13H11N 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 0 170.14579999999995 AuxInfo=1/0/N:5,9,13,3,7,12,8,11,14,2,4,6,10,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:25N2C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s2;s5s7;s1s6;s8s10;s6;s12;s1s13;s3;s3;s5;s5;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5447205 0.5250265 0.3969004 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= 5671 NPrTT= 29247 LenC2= 5342 LenP2D= 18718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.59D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -555.801531413819 -555.864485417612 -0.062954003793 -555.963290113048 -0.098804695436 -555.963470140186 -0.000180027138 -555.972429567267 -0.008959427081 -555.972812464608 -0.000382897341 -555.972834600789 -0.000022136181 -555.972848160497 -0.000013559708 -555.972733449503 0.000114710995 -555.972733620637 -0.000000171134 -555.972733660346 -0.000000039709 -555.972733815632 -0.000000155286 -555.972733829730 -0.000000014098 -555.972733830289 -0.000000000559 -555.972733830444 -0.000000000155 -555.972733830453 -0.000000000009 -555.972733830457 -0.000000000004 -555.972733830 17 5.530884877538e+02 -2.883718551090e+03 9.781627863645e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338966. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.02D-15 1.28D-09 XBig12= 6.61D+02 1.46D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.02D-15 1.28D-09 XBig12= 1.25D+02 1.77D+00. 75 vectors produced by pass 2 Test12= 7.02D-15 1.28D-09 XBig12= 7.85D-01 1.01D-01. 75 vectors produced by pass 3 Test12= 7.02D-15 1.28D-09 XBig12= 2.39D-04 1.40D-03. 50 vectors produced by pass 4 Test12= 7.02D-15 1.28D-09 XBig12= 3.39D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 7.02D-15 1.28D-09 XBig12= 3.14D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 7.02D-15 1.28D-09 XBig12= 1.88D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.083 3.661 156.422 -0.046 1.239 66.578 467.780 -0.155 354.483 -0.424 4.168 106.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1078.800S 2017-10-18T09:53:35.000+02:00 -13.99505 -9.93910 -9.93464 -9.92477 -9.92201 -9.92031 -9.91899 -9.91530 -9.91060 -9.90902 -9.90716 -9.90707 -9.90646 -9.90418 -0.86198 -0.79050 -0.73967 -0.73492 -0.69570 -0.67182 -0.65768 -0.58910 -0.57807 -0.55459 -0.54293 -0.49169 -0.47226 -0.45207 -0.44733 -0.42511 -0.41059 -0.38842 -0.38580 -0.37283 -0.36814 -0.36480 -0.36009 -0.34106 -0.33648 -0.32089 -0.30404 -0.29431 -0.28664 -0.27863 -0.24402 -0.22614 -0.20009 -0.18768 -0.08838 -0.04939 -0.04669 0.01441 0.04407 0.08824 0.09439 0.10661 0.11280 0.11879 0.12929 0.13456 0.13536 0.15068 0.15872 0.16802 0.17154 0.17879 0.18774 0.19633 0.20070 0.22008 0.22243 0.23220 0.23897 0.24828 0.25850 0.26676 0.27204 0.28074 0.29149 0.30055 0.30949 0.31318 0.32788 0.33457 0.33860 0.34441 0.34925 0.36008 0.36368 0.36454 0.37205 0.37280 0.38524 0.39288 0.39680 0.40804 0.41133 0.42388 0.42814 0.43241 0.44853 0.45661 0.47803 0.49517 0.50511 0.51785 0.55256 0.55842 0.56859 0.57177 0.57962 0.61142 0.62646 0.63818 0.64398 0.65352 0.67016 0.70052 0.72391 0.74637 0.79586 0.82106 0.85991 0.88744 0.91202 0.92596 0.93965 0.94870 0.95240 0.97875 0.99382 1.00448 1.01888 1.07806 1.11507 1.13004 1.13462 1.16131 1.17884 1.20461 1.21863 1.24631 1.28441 1.33056 1.39403 1.42283 1.45243 1.48954 22.27829 22.46463 22.49219 22.55789 22.58230 22.60465 22.63464 22.65321 22.68244 22.72613 22.72898 22.74822 22.80548 31.54803 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 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 -0.016512 0.365537 -0.577541 0.177121 -0.463871 0.247991 -0.334560 -0.430327 -0.212013 -0.087133 -0.338723 -0.296863 -0.193422 -0.374901 0.230583 0.225844 0.226571 0.217219 0.215869 0.237996 0.222547 0.260680 0.232643 0.226389 0.238877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N C C C C C C C C C C C C C -0.016512 0.365537 -0.121114 0.177121 -0.020080 0.247991 -0.118691 -0.192331 0.010534 -0.087133 -0.078043 -0.064221 0.032967 -0.136024 0.00000 9.90819073e-01 -6.94318939e-01 -1.10037599e-02 2.27083489e+02 3.66148948e+00 1.56421841e+02 -4.62124955e-02 1.23930961e+00 6.65782688e+01 -11.7252 -6.5078 -0.0002 -0.0002 0.0005 6.4047 90.8585 95.9789 169.1576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 90.8571 95.9769 169.1548 205.9005 236.3577 299.9501 372.3558 392.8028 433.0661 443.0909 477.3094 496.6138 538.1020 547.7734 572.1821 655.0517 659.8519 693.9099 731.3852 757.1214 784.4896 832.4478 845.4108 852.1495 865.5717 894.8667 934.2366 959.4588 972.1091 975.8951 983.2634 1012.9142 1029.9156 1044.0940 1077.0607 1140.9885 1158.3942 1164.5284 1196.0101 1210.3969 1232.2421 1245.7005 1260.4056 1321.5967 1325.8792 1350.9825 1369.7127 1380.0771 1400.5800 1418.0318 1446.6611 1456.8206 1462.3588 1499.2379 1558.3907 1579.0923 1603.9006 1638.5275 2944.4234 2952.8200 3036.7616 3040.1278 3118.5556 3120.2611 3124.0252 3142.3992 3150.4254 3167.9885 3169.3246 3.3241 3.7844 2.7157 3.4042 4.4718 2.7009 2.9910 4.8136 4.3369 3.5277 4.2900 4.0846 4.1347 3.9475 3.5032 4.8579 2.2187 4.8728 2.3219 1.9342 1.5084 2.0014 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