Gaussian 09 GINC-KIMIK2070 CBGUSER 000278869 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1765999999999 0 1 AuxInfo=1/0/N:16,17,18,14,15,13,9,10,12,8,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:28NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1;s3;s1;s1s2;s2s5;s6;s5;s7;s4s8;s10;s9s12;s8;s11;s12;s14;s15s17;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6537.inp" -scrdir="/scratch/" chk=000278869.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 000278869 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 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 3 5 6 6 7 4 11 7 9 8 10 11 14 13 19 12 20 15 13 16 21 17 22 18 23 24 25 26 18 27 28 1.3677 1.4181 1.4645 1.3341 1.4192 1.2463 1.4332 1.4398 1.4009 1.4512 1.4037 1.4224 1.4065 1.3858 1.0887 1.3925 1.0887 1.408 1.4243 1.4941 1.0901 1.3907 1.0938 1.3903 1.092 1.0999 1.0999 1.0984 1.4079 1.091 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 6 1 3 1 1 7 1 1 2 2 2 5 6 6 11 5 5 13 7 7 12 4 4 8 10 10 13 9 9 12 8 8 17 11 11 18 12 12 12 24 24 25 14 14 18 15 15 17 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 6 6 7 4 11 7 9 9 2 8 8 5 10 10 11 14 14 13 19 19 12 20 20 8 15 15 13 16 16 12 21 21 17 22 22 18 23 23 24 25 26 25 26 26 18 27 27 17 28 28 130.0994 123.7177 106.1829 106.2378 120.0474 123.523 105.1614 132.9817 121.8568 111.5911 115.2618 133.1471 110.8268 129.3174 119.8558 117.0038 123.249 119.7472 117.0242 120.7283 122.2475 118.1559 119.6186 122.2255 120.4464 119.2885 120.2651 121.0978 120.3857 118.5165 122.0095 119.4352 118.5554 119.4163 119.2333 121.3504 119.0651 119.5001 121.4348 111.3098 111.3138 112.8096 107.2757 106.9105 106.9131 120.7025 119.8932 119.4044 120.8038 119.8206 119.3755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 5 6 3 3 6 6 3 3 5 5 7 7 6 6 1 3 3 1 1 9 9 1 1 7 7 1 1 2 2 2 2 5 5 6 6 14 14 6 6 11 11 5 5 19 19 7 7 20 20 4 4 8 8 10 10 16 16 10 10 10 13 13 13 8 8 22 22 11 11 23 23 14 14 27 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 3 3 5 5 5 5 6 6 6 6 6 6 7 7 4 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 4 7 9 7 9 2 8 2 8 1 8 5 10 11 8 15 2 10 2 10 13 19 13 19 11 14 11 14 12 20 12 20 4 15 4 15 17 22 17 22 12 21 12 21 13 16 13 16 18 23 18 23 9 21 9 21 24 25 26 24 25 26 18 27 18 27 17 28 17 28 15 28 15 28 179.9981 0.0009 -179.9978 0.0026 -0.0003 -179.9999 179.9987 -0.0017 0.0009 -179.9994 -0.0012 179.9993 0.001 -179.9994 0.0004 -0.0008 179.9994 -0.0004 179.9999 179.9992 -0.0004 179.9983 0.0011 -0.0013 -179.9985 0.0012 -179.9988 -179.9993 0.0007 -179.9976 -0.001 0.002 179.9986 -0.0001 179.9997 179.9999 -0.0002 -179.9998 0.0 0.0002 -180.0 0.0014 -179.9976 179.9986 -0.0004 -0.0018 -179.9998 -179.9984 0.0037 180.0 -0.0001 0.0001 -179.9999 0.0001 179.9992 179.9981 -0.0028 120.1528 -120.2195 -0.0303 -59.8452 59.7825 179.9717 -0.0001 179.9999 -179.9999 0.0001 0.0 -179.9999 -180.0 0.0001 0.0 179.9999 -180.0 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7303 LenP2D= 24557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.88D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00843 0.01249 0.01448 0.01516 0.01542 0.01686 0.01698 0.01720 0.01762 0.01807 0.01870 0.01949 0.02037 0.02047 0.02053 0.02101 0.02107 0.02119 0.02123 0.02144 0.02150 0.02165 0.02183 0.07173 0.07257 0.15526 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16124 0.20934 0.22048 0.22482 0.22764 0.23623 0.24510 0.24641 0.24836 0.25000 0.25001 0.25126 0.26532 0.28406 0.33523 0.33697 0.33760 0.33916 0.34381 0.34583 0.34678 0.34712 0.34808 0.34942 0.34984 0.35478 0.36390 0.37155 0.38870 0.40122 0.40925 0.41389 0.42262 0.42908 0.43346 0.44183 0.44845 0.45135 0.46341 0.46475 0.47097 0.49390 0.55570 0.75629 RFO step: Lambda=-4.87049043D-06. 1 2 0.00106332 0.00000073 0.00000035 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.67759 2.65061 2.71395 2.53590 2.67961 2.48121 2.69721 2.71387 2.65955 2.72216 2.67207 2.71693 2.68206 2.65949 2.06593 2.66899 2.06824 2.68430 2.71288 2.87100 2.07244 2.65571 2.06766 2.65394 2.06754 2.09081 2.09080 2.08437 2.69352 2.06973 2.06881 2.19139 2.22198 1.86981 1.83045 2.02764 2.12078 1.82598 2.31565 2.14156 1.95639 2.00951 2.31728 1.94214 2.25271 2.08833 2.02750 2.16504 2.09065 2.03140 2.12187 2.12991 2.07411 2.09321 2.11587 2.15896 2.03132 2.09291 2.09207 2.10940 2.08171 2.13890 2.07714 2.06715 2.08702 2.07341 2.12275 2.08973 2.06236 2.13110 1.94118 1.94117 1.94711 1.86795 1.88148 1.88157 2.10703 2.08935 2.08681 2.09903 2.09351 2.09064 -3.14148 0.00018 -3.14158 0.00018 -0.00004 -3.14147 3.14153 -0.00019 0.00000 3.14146 0.00005 -3.14138 -0.00008 3.14140 -0.00001 -0.00013 3.14146 0.00008 -3.14141 3.14152 0.00003 3.14139 -0.00009 0.00000 -3.14149 0.00003 -3.14142 3.14146 0.00001 -3.14146 0.00017 0.00001 -3.14154 0.00011 -3.14148 3.14157 -0.00002 3.14147 0.00003 0.00002 -3.14141 -0.00006 3.14151 3.14143 -0.00019 -0.00006 -3.14156 3.14148 -0.00001 -3.14157 0.00010 0.00002 -3.14149 0.00009 -3.14147 3.14159 0.00002 2.10143 -2.10148 0.00003 -1.04006 1.04022 -3.14146 -0.00003 -3.14158 3.14140 -0.00015 -0.00002 3.14157 3.14149 -0.00011 0.00003 -3.14157 3.14158 -0.00001 0.00072 0.00034 -0.00048 0.00046 0.00005 -0.00036 -0.00068 0.00017 -0.00007 0.00005 0.00005 0.00007 -0.00015 -0.00011 -0.00002 -0.00015 -0.00006 0.00016 -0.00015 -0.00010 -0.00005 -0.00015 0.00002 -0.00028 0.00001 -0.00003 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00035 -0.00048 0.00013 0.00004 0.00007 0.00030 -0.00005 0.00014 -0.00010 -0.00003 0.00025 -0.00022 -0.00009 0.00014 -0.00005 0.00000 -0.00002 0.00002 0.00010 -0.00008 -0.00002 -0.00001 0.00000 0.00001 -0.00015 0.00023 -0.00008 0.00009 -0.00002 -0.00007 -0.00004 0.00005 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00005 0.00006 0.00002 0.00002 0.00009 0.00000 -0.00006 -0.00006 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00115 -0.00004 -0.00101 0.00051 -0.00009 0.00111 -0.00093 0.00036 -0.00010 0.00017 -0.00016 -0.00002 -0.00028 -0.00027 -0.00016 -0.00016 -0.00017 0.00034 -0.00026 0.00000 -0.00010 -0.00038 0.00003 -0.00038 -0.00004 -0.00021 -0.00021 -0.00023 -0.00023 -0.00006 -0.00011 -0.00037 0.00017 0.00020 -0.00053 -0.00070 0.00022 -0.00030 0.00016 0.00014 0.00039 0.00018 -0.00057 0.00024 -0.00008 -0.00016 -0.00007 0.00027 -0.00021 -0.00014 0.00025 -0.00011 -0.00013 0.00021 -0.00008 0.00020 -0.00005 -0.00015 0.00026 -0.00023 -0.00004 0.00003 -0.00006 0.00004 0.00029 -0.00012 -0.00017 0.00015 -0.00040 0.00025 -0.00008 -0.00008 0.00003 0.00006 0.00004 0.00003 0.00005 -0.00013 0.00008 -0.00013 0.00018 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00005 0.00006 0.00006 0.00003 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00122 0.00084 -0.00100 0.00065 0.00020 -0.00082 -0.00148 0.00031 -0.00009 0.00001 0.00031 0.00026 -0.00016 -0.00001 0.00005 -0.00019 -0.00005 0.00030 -0.00025 -0.00022 -0.00008 -0.00009 0.00005 -0.00040 0.00008 0.00004 0.00004 0.00009 0.00032 -0.00004 0.00002 0.00146 -0.00189 0.00043 0.00055 0.00061 0.00092 -0.00008 0.00050 -0.00042 -0.00039 0.00122 -0.00083 -0.00051 0.00059 -0.00008 -0.00003 -0.00022 0.00025 0.00054 -0.00053 -0.00001 0.00012 -0.00016 0.00004 -0.00083 0.00100 -0.00017 0.00012 0.00012 -0.00024 -0.00028 0.00040 -0.00012 -0.00016 0.00029 -0.00013 -0.00011 -0.00024 0.00034 0.00019 0.00017 0.00048 0.00001 -0.00045 -0.00046 -0.00001 -0.00008 0.00009 0.00020 -0.00002 -0.00018 -0.00004 0.00000 -0.00006 -0.00001 -0.00009 -0.00004 0.00001 0.00002 0.00004 0.00005 0.00003 0.00002 -0.00009 -0.00003 -0.00002 0.00003 0.00001 0.00011 0.00006 0.00007 0.00002 -0.00005 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00008 -0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00003 0.00010 0.00035 0.00022 0.00012 0.00037 0.00024 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00237 0.00081 -0.00201 0.00116 0.00011 0.00029 -0.00241 0.00067 -0.00019 0.00018 0.00015 0.00024 -0.00044 -0.00028 -0.00011 -0.00035 -0.00023 0.00064 -0.00050 -0.00021 -0.00018 -0.00047 0.00008 -0.00078 0.00003 -0.00017 -0.00016 -0.00014 0.00008 -0.00010 -0.00009 0.00109 -0.00172 0.00063 0.00003 -0.00009 0.00114 -0.00038 0.00066 -0.00028 0.00000 0.00140 -0.00140 -0.00027 0.00051 -0.00024 -0.00010 0.00005 0.00004 0.00040 -0.00028 -0.00012 -0.00001 0.00005 -0.00004 -0.00063 0.00096 -0.00032 0.00038 -0.00011 -0.00027 -0.00025 0.00033 -0.00008 0.00013 0.00018 -0.00031 0.00005 -0.00064 0.00059 0.00011 0.00010 0.00051 0.00007 -0.00041 -0.00042 0.00004 -0.00021 0.00018 0.00007 0.00016 -0.00023 -0.00004 -0.00001 -0.00005 0.00000 -0.00008 -0.00003 0.00001 0.00002 0.00004 0.00004 0.00003 0.00002 -0.00008 -0.00002 -0.00001 0.00002 0.00001 0.00010 0.00005 0.00006 0.00001 -0.00005 -0.00005 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00007 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00018 0.00040 0.00028 0.00018 0.00041 0.00028 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 2.67997 2.65142 2.71194 2.53706 2.67972 2.48150 2.69479 2.71454 2.65936 2.72233 2.67223 2.71717 2.68162 2.65921 2.06582 2.66864 2.06802 2.68494 2.71237 2.87079 2.07226 2.65524 2.06774 2.65316 2.06758 2.09065 2.09064 2.08423 2.69360 2.06963 2.06872 2.19248 2.22026 1.87044 1.83048 2.02755 2.12192 1.82560 2.31631 2.14128 1.95639 2.01091 2.31588 1.94187 2.25322 2.08810 2.02740 2.16509 2.09069 2.03180 2.12159 2.12979 2.07410 2.09326 2.11583 2.15833 2.03227 2.09259 2.09245 2.10929 2.08144 2.13864 2.07747 2.06707 2.08715 2.07359 2.12245 2.08977 2.06172 2.13169 1.94129 1.94126 1.94762 1.86802 1.88107 1.88114 2.10706 2.08914 2.08698 2.09910 2.09367 2.09041 -3.14152 0.00018 3.14155 0.00018 -0.00013 -3.14150 3.14154 -0.00017 0.00004 3.14151 0.00007 -3.14137 -0.00016 3.14138 -0.00003 -0.00011 3.14148 0.00018 -3.14136 3.14158 0.00004 3.14134 -0.00014 0.00001 -3.14148 0.00003 -3.14143 3.14147 0.00001 -3.14153 0.00013 -0.00001 -3.14153 0.00010 -3.14148 3.14157 -0.00002 3.14148 0.00003 0.00003 -3.14142 -0.00008 3.14152 3.14140 -0.00018 -0.00007 -3.14155 3.14145 -0.00003 -3.14157 0.00010 0.00001 -3.14150 0.00012 -3.14149 -3.14158 0.00000 2.10161 -2.10108 0.00031 -1.03987 1.04062 -3.14118 -0.00004 -3.14158 3.14141 -0.00013 -0.00002 3.14157 3.14149 -0.00010 0.00003 -3.14156 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000716 0.000132 0.004172 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.550025e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 18 3 5 6 6 7 4 11 7 9 8 10 11 14 13 19 12 20 15 13 16 21 17 22 18 23 24 25 26 18 27 28 1.4169 1.4026 1.4362 1.3419 1.418 1.313 1.4273 1.4361 1.4074 1.4405 1.414 1.4377 1.4193 1.4073 1.0932 1.4124 1.0945 1.4205 1.4356 1.5193 1.0967 1.4053 1.0942 1.4044 1.0941 1.1064 1.1064 1.103 1.4253 1.0953 1.0948 -DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 5 6 1 3 1 1 7 1 1 2 2 2 5 6 6 11 5 5 13 7 7 12 4 4 8 10 10 13 9 9 12 8 8 17 11 11 18 12 12 12 24 24 25 14 14 18 15 15 17 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 6 6 7 4 11 7 9 9 2 8 8 5 10 10 11 14 14 13 19 19 12 20 20 8 15 15 13 16 16 12 21 21 17 22 22 18 23 23 24 25 26 25 26 26 18 27 27 17 28 28 125.5574 127.3103 107.1323 104.8772 116.1752 121.5117 104.6212 132.6767 122.7021 112.0928 115.1366 132.7706 111.2766 129.0707 119.6527 116.1669 124.0477 119.7853 116.3908 121.5741 122.0351 118.8377 119.9321 121.2302 123.6993 116.3859 119.9148 119.867 120.86 119.2731 122.5497 119.0114 118.4389 119.5777 118.7975 121.6248 119.7325 118.1646 122.1029 111.2216 111.2206 111.561 107.0256 107.8008 107.8058 120.7239 119.711 119.5651 120.2657 119.9494 119.7849 -DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 5 6 3 3 6 6 3 3 5 5 7 7 6 6 1 3 3 1 1 9 9 1 1 7 7 1 1 2 2 2 2 5 5 6 6 14 14 6 6 11 11 5 5 19 19 7 7 20 20 4 4 8 8 10 10 16 16 10 10 10 13 13 13 8 8 22 22 11 11 23 23 14 14 27 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 3 3 5 5 5 5 6 6 6 6 6 6 7 7 4 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 4 7 9 7 9 2 8 2 8 1 8 5 10 11 8 15 2 10 2 10 13 19 13 19 11 14 11 14 12 20 12 20 4 15 4 15 17 22 17 22 12 21 12 21 13 16 13 16 18 23 18 23 9 21 9 21 24 25 26 24 25 26 18 27 18 27 17 28 17 28 15 28 15 -179.9935 0.0104 180.0007 0.0105 -0.0026 -179.9928 179.9966 -0.0109 0.0 179.9924 0.0027 -179.9881 -0.0044 179.989 -0.0008 -0.0075 179.9925 0.0044 -179.9897 179.9958 0.0017 179.9885 -0.0054 -0.0002 -179.9941 0.002 -179.9898 179.9925 0.0007 -179.9926 0.01 0.0003 -179.9971 0.0066 -179.9934 179.9987 -0.0012 179.9929 0.0019 0.0014 -179.9896 -0.0034 179.9953 179.9905 -0.0108 -0.0037 -179.9979 179.9937 -0.0005 -179.9988 0.0058 0.0012 -179.9942 0.0054 -179.9933 -180.0003 0.001 120.4032 -120.4058 0.0016 -59.5909 59.6 -179.9926 -0.0015 -179.9993 179.9892 -0.0085 -0.0013 179.9987 179.9939 -0.0061 0.0015 -179.9986 179.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:16,17,18,14,15,13,9,10,12,8,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:28NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1;s3;s1;s1s2;s2s5;s6;s5;s7;s4s8;s10;s9s12;s8;s11;s12;s14;s15s17;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315711 0.000000 1.367679 3.608951 0.000000 2.265110 4.111387 1.246283 0.000000 1.418097 2.353818 2.525880 3.622249 0.000000 1.464547 1.334056 2.497842 2.808146 2.305116 0.000000 2.269837 1.419241 3.618355 4.489178 1.439835 2.202909 0.000000 2.462711 2.556108 2.848430 2.478568 3.646637 1.451214 3.644177 0.000000 2.585023 3.679021 3.254198 4.485574 1.400905 3.694261 2.482917 4.983842 0.000000 3.603529 2.551266 4.905398 5.856669 2.460807 3.576712 1.403651 4.994836 2.878126 0.000000 2.722647 3.751901 2.362257 1.433216 4.125742 2.450237 4.563962 1.422380 5.273182 5.965861 0.000000 4.163020 3.764358 5.285899 6.398966 2.777585 4.558842 2.398723 6.010017 2.457954 1.392490 6.782553 0.000000 3.761117 4.193104 4.604149 5.816626 2.376386 4.596431 2.790538 5.996881 1.385812 2.452834 6.483720 1.424290 0.000000 3.789639 3.141268 4.252088 3.760093 4.819516 2.514473 4.480726 1.406521 6.204737 5.691688 2.446787 6.875901 7.083750 0.000000 4.127851 4.987888 3.610710 2.451749 5.533619 3.753000 5.923449 2.454477 6.661374 7.317864 1.408021 8.179678 7.888607 2.829909 0.000000 5.656171 5.050926 6.771078 7.892647 4.270680 5.977323 3.779216 7.422893 3.799931 2.505252 8.256380 1.494145 2.508591 8.192056 9.647130 0.000000 4.871588 4.523620 5.027658 4.228617 6.043713 3.768997 5.836541 2.415311 7.396179 7.074859 2.795408 8.235225 8.365269 1.390687 2.433080 9.571285 0.000000 5.005610 5.284319 4.770767 3.719065 6.339901 4.249762 6.443862 2.800365 7.590388 7.782527 2.411972 8.807462 8.715456 2.432158 1.390340 10.222947 1.407858 0.000000 2.925769 4.522743 3.121385 4.356461 2.169430 4.267980 3.470341 5.386106 1.088702 3.966788 5.391082 3.455155 2.171590 6.708233 6.713715 4.679860 7.786208 7.787731 0.000000 4.428447 2.844984 5.777857 6.622065 3.447622 4.085138 2.160054 5.400525 3.966704 1.088652 6.534291 2.177371 3.452365 5.851138 7.819322 2.753479 7.239003 8.110396 5.055324 0.000000 4.698030 5.282887 5.374880 6.615285 3.372188 5.642655 3.880038 7.017818 2.143238 3.423701 7.407169 2.168207 1.090064 8.144025 8.800585 2.682322 9.405716 9.694683 2.502582 4.335835 0.000000 4.187060 2.879129 4.923070 4.638214 4.954636 2.748597 4.297180 2.162694 6.354037 5.328051 3.434690 6.620326 7.046115 1.093768 3.923631 7.822495 2.170966 3.431329 7.007779 5.292968 8.131769 0.000000 4.718312 5.906039 3.909451 2.663806 6.134722 4.615142 6.712172 3.440591 7.125115 8.115787 2.165504 8.865575 8.425250 3.921900 1.092044 10.352546 3.430864 2.170090 7.015657 8.699732 9.263946 5.015584 0.000000 6.156580 5.711966 7.195200 8.344393 4.767380 6.574195 4.421677 8.013652 4.137344 3.237286 8.784640 2.153280 2.819997 8.824684 10.178046 1.099868 10.191628 10.800378 4.900548 3.518547 2.727399 8.487287 10.843975 0.000000 6.156680 5.712395 7.195197 8.344460 4.767428 6.574502 4.421991 8.013982 4.137108 3.237702 8.784854 2.153319 2.819622 8.825131 10.178286 1.099855 10.192067 10.800723 4.900163 3.519168 2.726647 8.487820 10.844145 1.771406 0.000000 6.136347 5.110179 7.356514 8.401112 4.831334 6.205834 4.029117 7.612737 4.623910 2.631075 8.592836 2.170555 3.447484 8.210866 9.948884 1.098367 9.601538 10.386419 5.587565 2.417451 3.759664 7.703574 10.736063 1.766044 1.766064 0.000000 5.867057 5.227940 6.102496 5.319429 6.964682 4.662042 6.605468 3.406606 8.341778 7.755640 3.886250 8.988964 9.236685 2.153244 3.413343 10.260604 1.090953 2.163426 8.792117 7.788998 10.297102 2.503483 4.323713 10.900534 10.901037 10.192974 0.000000 6.062850 6.361742 5.728317 4.601076 7.414240 5.340986 7.534535 3.891467 8.643921 8.869519 3.404411 9.898500 9.790618 3.412870 2.152387 11.313714 2.163342 1.091229 8.794949 9.177377 10.759076 4.324431 2.502569 11.888257 11.888607 11.468516 2.478766 0.000000 1.3889852 0.2351494 0.2013568 -9.96330 -9.95703 -9.95038 -9.94442 -9.92974 -9.92960 -9.92863 -9.92768 -9.92135 -9.91963 -9.91089 -9.90868 -9.89269 -1.03821 -0.93311 -0.84249 -0.81177 -0.79095 -0.73628 -0.73039 -0.70691 -0.68319 -0.65945 -0.62938 -0.60825 -0.58339 -0.56457 -0.53994 -0.52404 -0.51353 -0.47356 -0.46009 -0.45005 -0.43577 -0.42738 -0.41409 -0.40738 -0.40122 -0.39691 -0.38607 -0.37203 -0.35985 -0.35287 -0.34721 -0.33990 -0.32783 -0.32100 -0.31157 -0.30555 -0.29241 -0.26378 -0.25135 -0.23818 -0.21423 -0.20996 -0.19871 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62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15932 0.83075 0.84018 0.74211 0.98300 0.95098 1.11186 0.17362 0.13736 0.42366 1.15977 0.83027 0.88459 0.76833 0.90051 1.12607 0.88877 -0.11098 0.28150 0.28915 1.16010 0.82980 0.92495 0.80207 0.94282 1.02971 0.85412 0.06176 0.18838 0.23694 1.15987 0.83001 0.90645 0.76454 0.92204 1.12162 0.85141 0.01874 0.24683 0.26484 1.17428 0.81397 0.75892 0.30467 0.81331 0.94051 0.85284 -0.10760 -0.09984 0.20567 1.17439 0.81389 0.77314 0.30946 0.93571 0.78972 0.83200 -0.11646 0.17416 0.21318 1.17436 0.81389 0.76369 0.40475 0.90233 0.87962 0.81180 -0.06238 0.07735 0.22777 1.17428 0.81375 0.75260 0.47971 0.90768 0.93888 0.79159 -0.05691 -0.24169 0.21501 1.17431 0.81405 0.74921 0.53913 0.91292 0.95484 0.77586 0.03643 0.17842 0.22845 1.17432 0.81398 0.74900 0.56362 0.91334 0.95091 0.77987 0.16645 0.21482 0.23452 1.17432 0.81381 0.76130 0.40064 0.93135 0.85805 0.81006 -0.06350 0.04750 0.23031 1.17438 0.81402 0.76028 0.35900 0.91778 0.91598 0.75763 -0.13519 -0.28052 0.21206 1.17435 0.81404 0.75150 0.54382 0.93380 0.91971 0.77480 0.13397 0.04330 0.24781 1.17435 0.81398 0.75406 0.55549 0.93377 0.94380 0.75126 0.06187 0.15327 0.21585 1.17437 0.81401 0.75604 0.54671 0.91918 0.95934 0.74513 0.08172 0.11820 0.21671 1.17415 0.81429 0.72367 0.72990 0.89074 0.93204 0.92891 0.16239 0.24993 0.22526 1.17439 0.81409 0.75718 0.53024 0.93366 0.94116 0.74140 0.01505 0.09108 0.23343 1.17439 0.81413 0.75724 0.51583 0.95201 0.91715 0.75042 0.14747 -0.06032 0.23734 0.51364 0.22048 0.51513 0.21963 0.51758 0.24352 0.51100 0.21362 0.51110 0.22352 0.51032 0.25641 0.51033 0.25642 0.51343 0.25515 0.51670 0.24278 0.51646 0.24240 -0.1651 1.4879 -0.0343 1.4974 -72.0460 -106.3198 -107.1200 -6.6998 0.1992 -0.0216 23.1159 -11.1579 -11.9580 -6.6998 0.1992 -0.0216 -37.2454 20.5095 -0.7598 2.7339 15.1821 -0.6401 -3.0508 -5.5039 -1.0939 -0.1273 -4985.6911 -1077.0462 -120.1585 -56.5369 -1.1233 -86.6013 10.2127 -4.4484 11.6303 -1048.3907 -1081.2421 -209.7845 -0.7773 1.1016 4.6233 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 0 224.1765999999999 AuxInfo=1/0/N:16,17,18,14,15,13,9,10,12,8,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:28NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1;s3;s1;s1s2;s2s5;s6;s5;s7;s4s8;s10;s9s12;s8;s11;s12;s14;s15s17;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305008 0.000000 1.416920 3.668391 0.000000 2.317962 4.179573 1.312998 0.000000 1.402645 2.356062 2.507296 3.644981 0.000000 1.436160 1.341940 2.556772 2.866835 2.284027 0.000000 2.246509 1.417991 3.628631 4.528870 1.436117 2.188289 0.000000 2.427996 2.549747 2.912285 2.526144 3.612623 1.440503 3.619341 0.000000 2.573782 3.691590 3.182801 4.477075 1.407371 3.677092 2.495408 4.948946 0.000000 3.589773 2.556866 4.909432 5.901472 2.463969 3.574515 1.414001 4.983681 2.896387 0.000000 2.684595 3.754031 2.391688 1.427300 4.077781 2.443106 4.535232 1.437737 5.210423 5.948428 0.000000 4.175331 3.794813 5.283467 6.450712 2.805757 4.576801 2.433249 6.017304 2.493108 1.412369 6.775920 0.000000 3.762355 4.211896 4.560393 5.834565 2.392084 4.594744 2.809299 5.981501 1.407342 2.464781 6.446353 1.435594 0.000000 3.771780 3.152187 4.327296 3.803305 4.809396 2.525623 4.481817 1.419286 6.196699 5.708835 2.471592 6.912186 7.096647 0.000000 4.102852 4.999737 3.640768 2.420118 5.498043 3.755947 5.907838 2.474233 6.608302 7.315027 1.420471 8.186980 7.862605 2.851176 0.000000 5.693244 5.102537 6.791355 7.969188 4.324270 6.020008 3.837187 7.455687 3.863416 2.550347 8.276278 1.519268 2.549913 8.254105 9.681529 0.000000 4.861222 4.548194 5.100870 4.252917 6.039067 3.789365 5.848326 2.440987 7.388822 7.104542 2.827281 8.281563 8.383273 1.405340 2.453933 9.645187 0.000000 4.996709 5.314512 4.828699 3.716216 6.329045 4.271960 6.453311 2.834130 7.567974 7.808476 2.443124 8.846114 8.721035 2.460358 1.404404 10.289815 1.425347 0.000000 2.932291 4.543306 3.031407 4.334172 2.187942 4.258175 3.488968 5.355247 1.093242 3.989621 5.324718 3.490239 2.192719 6.700697 6.652440 4.742401 7.774627 7.756873 0.000000 4.422868 2.857907 5.803444 6.684400 3.457880 4.097247 2.177535 5.406104 3.990811 1.094468 6.537847 2.189878 3.466621 5.884982 7.838597 2.783596 7.288551 8.158700 5.084030 0.000000 4.703769 5.308096 5.317269 6.623301 3.391976 5.644364 3.905694 7.004201 2.163420 3.445907 7.366110 2.182469 1.096686 8.159766 8.769019 2.724748 9.424385 9.696880 2.519320 4.360010 0.000000 4.171717 2.891836 5.000299 4.689575 4.953752 2.762862 4.307333 2.169722 6.360613 5.355397 3.456566 6.667535 7.071941 1.094160 3.945215 7.894982 2.187402 3.461479 7.015273 5.336253 8.162698 0.000000 4.680427 5.907296 3.902863 2.590313 6.078406 4.606394 6.679308 3.454066 7.042458 8.093190 2.163771 8.847840 8.370240 3.944909 1.094097 10.361369 3.459674 2.191478 6.920249 8.701581 9.199216 5.038782 0.000000 6.197546 5.767583 7.210489 8.418536 4.824024 6.619314 4.482270 8.048547 4.202764 3.285011 8.804177 2.179275 2.863194 8.889466 10.211577 1.106412 10.267410 10.867365 4.964727 3.554536 2.771787 8.563406 10.850120 0.000000 6.197497 5.767555 7.210433 8.418415 4.824040 6.619248 4.482282 8.048406 4.202793 3.285010 8.804003 2.179259 2.863238 8.889270 10.211335 1.106406 10.267150 10.867083 4.964721 3.554553 2.771894 8.563202 10.849882 1.779083 0.000000 6.149764 5.137614 7.369802 8.465072 4.862690 6.228315 4.064495 7.626863 4.670827 2.655639 8.598744 2.180928 3.476868 8.254373 9.970372 1.103003 9.659461 10.439779 5.636816 2.428366 3.799735 7.757387 10.735056 1.785195 1.785248 0.000000 5.860485 5.256368 6.180819 5.347744 6.967033 4.686822 6.625005 3.434047 8.343848 7.794933 3.922483 9.045343 9.264660 2.168016 3.440646 10.345128 1.095253 2.184432 8.789293 7.848707 10.326832 2.521978 4.362837 10.987512 10.987224 10.262139 0.000000 6.056103 6.396855 5.781337 4.588408 7.404584 5.366662 7.547867 3.928826 8.620001 8.900320 3.436953 9.940200 9.796327 3.446557 2.169332 11.384506 2.186410 1.094765 8.759636 9.232632 10.759846 4.362319 2.532491 11.958544 11.958223 11.527681 2.509580 0.000000 1.3647492 0.2342850 0.2002110 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7296 LenP2D= 24510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.36D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -757.148162300109 -756.845154854471 0.303007445638 -757.370135060877 -0.524980206406 -757.416601903705 -0.046466842828 -757.437344774222 -0.020742870516 -757.452838079124 -0.015493304903 -757.453807857961 -0.000969778837 -757.453864050355 -0.000056192394 -757.453877097505 -0.000013047149 -757.453853813065 0.000023284440 -757.453853326292 0.000000486773 -757.453854175494 -0.000000849202 -757.453854205692 -0.000000030198 -757.453854238336 -0.000000032645 -757.453854240448 -0.000000002111 -757.453854240551 -0.000000000103 -757.453854240615 -0.000000000064 -757.453854240572 0.000000000043 -757.453854241 18 7.544105648400e+02 -4.100899120529e+03 1.419045160832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.49551830e-02 5.85376047e-01 -1.34769164e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 7 7 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 0.005284617 0.047813101 -0.001099188 0.001089392 0.006744657 -0.000143522 0.069465573 -0.039009641 0.000986017 -0.080603829 -0.002458632 -0.000050241 -0.010985093 0.001428472 -0.000033398 0.004772342 -0.011866081 0.000280310 -0.016952596 -0.008107547 0.000161676 0.013773092 0.004230518 -0.000078038 -0.014689120 -0.011581750 0.000248402 -0.009294722 0.005930408 -0.000162828 0.014526650 -0.004655981 0.000125657 0.007650287 -0.002384198 0.000045960 0.009028821 0.002944366 -0.000049512 0.006999863 0.011341662 -0.000244389 0.000073359 -0.011859332 0.000266120 0.011252140 0.005273131 -0.000103460 -0.005406430 0.009791748 -0.000226976 -0.013160367 -0.000461354 -0.000008551 0.000081854 -0.003579123 0.000078162 0.001489256 0.003349561 -0.000068797 0.003408511 -0.002295631 0.000060031 0.000615376 0.000073672 -0.000007886 0.001099120 -0.002020847 0.000051865 0.002885420 -0.001960638 0.002953715 0.002884810 -0.002103125 -0.002851448 -0.001461251 0.003332286 -0.000075408 -0.001271602 0.002553548 -0.000060876 -0.002555472 -0.000463249 0.000006603 0.080603829 0.014560663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -757.464921908222 -757.464950221668 -0.000028313446 -757.464932375271 0.000017846397 -757.464959750170 -0.000027374899 -757.464961692416 -0.000001942246 -757.464961770904 -0.000000078488 -757.464961780879 -0.000000009975 -757.464961782433 -0.000000001553 -757.464961782544 -0.000000000111 -757.464961782590 -0.000000000046 -757.464961782561 0.000000000030 -757.464961783 11 7.538367783386e+02 -4.088149025225e+03 1.413052445964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.099711 -14.098748 -14.058458 -14.005441 -9.989565 -9.967389 -9.955335 -9.954386 -9.944151 -9.935542 -9.933422 -9.933077 -9.932252 -9.925384 -9.921643 -9.913573 -9.910796 -9.896737 -1.012795 -0.931116 -0.837150 -0.805432 -0.784325 -0.734828 -0.729516 -0.701132 -0.678411 -0.655544 -0.630517 -0.603718 -0.579200 -0.562863 -0.540691 -0.520721 -0.511071 -0.472128 -0.457951 -0.444029 -0.433590 -0.425364 -0.412819 -0.406166 -0.398903 -0.393558 -0.381199 -0.369790 -0.354152 -0.353110 -0.347123 -0.340436 -0.326466 -0.320411 -0.309762 -0.302882 -0.291270 -0.262267 -0.249900 -0.242984 -0.219609 -0.213688 -0.207398 -0.116934 -0.090656 -0.044805 -0.036824 -0.020633 0.013547 0.064979 0.088510 0.092072 0.094285 0.101017 0.104190 0.108234 0.120009 0.127870 0.130286 0.140008 0.145336 0.151261 0.156336 0.162287 0.176841 0.182048 0.186252 0.191332 0.197998 0.209929 0.229261 0.232693 0.238788 0.247100 0.249760 0.251435 0.260965 0.271262 0.271642 0.284570 0.297220 0.298972 0.312209 0.315503 0.318748 0.336032 0.337432 0.344460 0.350102 0.352381 0.354516 0.359508 0.369416 0.374335 0.377969 0.378460 0.384617 0.390870 0.393866 0.403917 0.404508 0.420964 0.422960 0.425171 0.439192 0.445320 0.457686 0.470687 0.479634 0.488114 0.498975 0.499440 0.511618 0.535445 0.553209 0.560426 0.573773 0.595862 0.611704 0.613556 0.615746 0.627264 0.638225 0.644385 0.648811 0.667118 0.705302 0.712299 0.712752 0.726101 0.763596 0.788453 0.815849 0.880415 0.885410 0.897540 0.905901 0.918210 0.956791 0.960042 0.968574 0.974885 0.990500 1.007598 1.022197 1.059437 1.063435 1.091965 1.100765 1.117451 1.124246 1.137836 1.164952 1.180195 1.190117 1.269234 1.276177 1.314099 1.339959 1.409635 1.448823 1.461832 1.464513 1.541829 22.262341 22.380934 22.488606 22.537400 22.550610 22.578101 22.596396 22.622228 22.648040 22.657218 22.678533 22.703947 22.753062 22.773787 31.376083 31.475333 31.533175 31.575858 22.047784 22.043066 22.045293 22.046440 15.952580 15.953091 15.952708 15.952071 15.953017 15.955694 15.954750 15.955376 15.954322 15.956789 15.954740 15.955348 15.953968 15.955945 1.979387 1.903909 1.980416 1.741347 1.548550 1.680352 1.734327 1.627308 1.716669 1.726829 1.666041 1.722280 1.598921 1.532466 1.644962 1.460880 1.479809 1.522830 1.433481 1.230043 1.340485 1.524729 1.413596 1.293832 1.274159 1.424749 1.010912 1.101451 1.462720 1.245674 1.245827 1.414357 1.521733 1.400533 1.101304 1.818264 1.381325 1.195884 1.289968 2.011750 2.173630 1.364947 1.432768 1.894051 1.583315 1.585048 1.532813 1.703756 1.885613 2.631755 1.410688 1.610389 1.281434 1.862729 1.990623 1.654254 1.354121 1.274126 1.346530 1.307698 1.569006 1.247778 1.619208 1.189725 0.910536 1.705488 1.710564 1.432977 1.272529 1.496340 1.470550 1.583706 1.319716 1.385238 1.418997 1.200523 2.169328 1.316797 1.602940 1.619793 1.794630 1.326285 2.056590 1.367901 1.415228 1.350530 2.081900 1.925260 1.854103 1.771008 1.483339 2.036522 2.092109 1.459112 1.972887 1.491005 2.262192 2.122851 2.018157 1.501968 1.841754 2.491478 1.488074 1.981301 2.190889 2.673671 2.457057 1.640444 1.988675 1.524372 2.453917 1.559656 2.786574 2.122854 2.180851 1.741005 2.380031 3.205333 2.529074 2.012232 2.670313 2.353368 2.020793 2.293906 2.409852 2.886680 2.304531 2.002393 2.190396 2.344671 2.121716 2.018499 2.325572 2.945503 2.706129 2.771497 2.713906 2.902541 2.841062 2.907047 2.894268 2.850516 2.902570 2.876793 2.767819 2.757321 2.529264 2.637449 2.859680 2.760990 2.850674 2.895504 2.927121 2.783269 2.685063 2.722268 2.668914 2.859766 3.503008 3.241219 3.130840 3.915570 3.719274 4.327380 57.410696 57.411248 57.411719 57.415479 57.402048 57.406761 57.405656 57.401370 57.386083 57.398322 57.397727 57.396780 57.381905 57.383003 80.095323 80.064671 80.049093 80.065605 7.538367783386D+02 PT929.500S 2018-03-21T14:32:19.000+01:00 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 N N N 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 -0.352829 -0.017967 -0.030648 -0.086349 0.343262 0.100821 0.006822 0.225098 -0.363624 -0.560831 0.036140 0.504593 -0.337115 -0.357706 -0.331410 -0.831292 -0.231697 -0.205660 0.265876 0.265244 0.238900 0.275384 0.265385 0.233266 0.233250 0.231426 0.240522 0.241142 0.00000 -9.96739 -9.95534 -9.95439 -9.94415 -9.93554 -9.93342 -9.93308 -9.93225 -9.92538 -9.92164 -9.91357 -9.91080 -9.89674 -1.01279 -0.93112 -0.83715 -0.80543 -0.78432 -0.73483 -0.72952 -0.70113 -0.67841 -0.65554 -0.63052 -0.60372 -0.57920 -0.56286 -0.54069 -0.52072 -0.51107 -0.47213 -0.45795 -0.44403 -0.43359 -0.42536 -0.41282 -0.40617 -0.39890 -0.39356 -0.38120 -0.36979 -0.35415 -0.35311 -0.34712 -0.34044 -0.32647 -0.32041 -0.30976 -0.30288 -0.29127 -0.26227 -0.24990 -0.24298 -0.21961 -0.21369 -0.20740 -0.11693 -0.09066 -0.04480 -0.03682 -0.02063 0.01355 0.06498 0.08851 0.09207 0.09428 0.10102 0.10419 0.10823 0.12001 0.12787 0.13029 0.14001 0.14534 0.15126 0.15634 0.16229 0.17684 0.18205 0.18625 0.19133 0.19800 0.20993 0.22926 0.23269 0.23879 0.24710 0.24976 0.25144 0.26096 0.27126 0.27164 0.28457 0.29722 0.29897 0.31221 0.31550 0.31875 0.33603 0.33743 0.34446 0.35010 0.35238 0.35452 0.35951 0.36942 0.37434 0.37797 0.37846 0.38462 0.39087 0.39387 0.40392 0.40451 0.42096 0.42296 0.42517 0.43919 0.44532 0.45769 0.47069 0.47963 0.48811 0.49897 0.49944 0.51162 0.53545 0.55321 0.56043 0.57377 0.59586 0.61170 0.61356 0.61575 0.62726 0.63822 0.64438 0.64881 0.66712 0.70530 0.71230 0.71275 0.72610 0.76360 0.78845 0.81585 0.88042 0.88541 0.89754 0.90590 0.91821 0.95679 0.96004 0.96857 0.97488 0.99050 1.00760 1.02220 1.05944 1.06343 1.09197 1.10077 1.11745 1.12425 1.13784 1.16495 1.18019 1.19012 1.26923 1.27618 1.31410 1.33996 1.40964 1.44882 1.46183 1.46451 1.54183 22.26234 22.38093 22.48861 22.53740 22.55061 22.57810 22.59640 22.62223 22.64804 22.65722 22.67853 22.70395 22.75306 22.77379 31.37608 31.47533 31.53318 31.57586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.09971 -14.09875 -14.05846 -14.00544 -9.98956 -9.96739 -9.95534 -9.95439 -9.94415 -9.93554 -9.93342 -9.93308 -9.93225 -9.92538 -9.92164 -9.91357 -9.91080 -9.89674 -1.01279 -0.93112 -0.83715 -0.80543 -0.78432 -0.73483 -0.72952 -0.70113 -0.67841 -0.65554 -0.63052 -0.60372 -0.57920 -0.56286 -0.54069 -0.52072 -0.51107 -0.47213 -0.45795 -0.44403 -0.43359 -0.42536 -0.41282 -0.40617 -0.39890 -0.39356 -0.38120 -0.36979 -0.35415 -0.35311 -0.34712 -0.34044 -0.32647 -0.32041 -0.30976 -0.30288 -0.29127 -0.26227 -0.24990 -0.24298 -0.21961 -0.21369 -0.20740 -0.11693 -0.09066 -0.04480 -0.03682 -0.02063 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0.19391 -2.30529 -0.59538 -0.88682 -0.18210 -0.05361 -0.03954 0.09290 -0.02255 -0.04717 -0.00925 -0.04446 -0.00778 -0.00722 0.01758 0.07662 0.03619 -0.01900 0.00076 -0.00928 -0.00890 -0.04688 -0.02032 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15934 0.83073 0.84166 0.75235 0.98841 0.94935 1.10275 0.17242 0.13694 0.42190 1.15981 0.83023 0.88702 0.77684 0.89703 1.11564 0.89376 -0.10537 0.28064 0.29155 1.16039 0.82956 0.94192 0.86277 0.91884 0.96008 0.84973 0.05853 0.19000 0.25627 1.16002 0.82990 0.91331 0.80567 0.90138 1.10024 0.83610 0.02603 0.24509 0.27777 1.17427 0.81396 0.75924 0.31066 0.81827 0.94329 0.85218 -0.11020 -0.10135 0.20522 1.17436 0.81389 0.77403 0.28963 0.93924 0.79409 0.83761 -0.12638 0.17105 0.21157 1.17435 0.81390 0.76293 0.40670 0.90204 0.87995 0.81110 -0.07140 0.08132 0.22803 1.17430 0.81377 0.75224 0.49109 0.91164 0.92911 0.78629 -0.05374 -0.26239 0.21197 1.17434 0.81407 0.74829 0.55256 0.90503 0.94911 0.77379 0.04119 0.17454 0.23252 1.17435 0.81400 0.74859 0.57588 0.90619 0.94460 0.77450 0.15047 0.20871 0.24023 1.17434 0.81382 0.76093 0.41738 0.92728 0.85552 0.80729 -0.05439 0.03732 0.23404 1.17443 0.81404 0.75871 0.39010 0.90615 0.90712 0.75234 -0.12753 -0.26386 0.21567 1.17439 0.81407 0.75079 0.56069 0.92521 0.91417 0.76879 0.12893 0.04272 0.25328 1.17437 0.81400 0.75367 0.56718 0.92587 0.93945 0.75012 0.05948 0.15255 0.22032 1.17440 0.81401 0.75680 0.56004 0.91283 0.95627 0.73745 0.07583 0.11265 0.21968 1.17419 0.81432 0.72276 0.73716 0.87934 0.92792 0.92528 0.16284 0.24764 0.22551 1.17443 0.81411 0.75778 0.54142 0.92719 0.93534 0.73381 0.01861 0.08722 0.23645 1.17442 0.81415 0.75672 0.52911 0.94736 0.90800 0.74762 0.14494 -0.04909 0.24079 0.51117 0.22470 0.51298 0.22829 0.51493 0.25195 0.51029 0.21501 0.51012 0.22565 0.50764 0.26045 0.50764 0.26044 0.51133 0.25937 0.51450 0.24768 0.51437 0.24602 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 N N N 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 -0.355853 -0.027147 -0.028088 -0.095503 0.334471 0.120904 0.011081 0.245723 -0.365445 -0.537517 0.026472 0.472826 -0.333037 -0.357020 -0.319980 -0.816965 -0.226378 -0.214021 0.264132 0.258732 0.233121 0.274695 0.264228 0.231914 0.231917 0.229304 0.237818 0.239617 0.00000 -1.58258612e-01 5.51739675e-01 -1.32613544e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4023 1.4024 -0.0337 1.4593 -71.8567 -106.1997 -107.6979 -6.7319 0.2012 -0.0384 23.3947 -10.9482 -12.4465 -6.7319 0.2012 -0.0384 -38.4633 18.2022 -0.7808 1.4211 15.7362 -0.6852 -2.8695 -5.7311 -1.0681 -0.0915 -4990.5945 -1092.6183 -121.4747 -62.6424 -0.9051 -90.0740 10.2678 -4.4379 11.9093 -1053.9877 -1090.6520 -214.2476 -0.8729 1.1279 3.3990 0 -757.4649618 5.254E-9 2.775E-4 17.3933922,-8.1397398,-9.2536525,-5.0050111,0.1496243,-0.028546 C01 [X(C14H10N4)] -0.1582586 0.5517397 -0.0132614 @ 0.000401206 0.000984486 -0.000024005 0.000179684 0.000311209 -0.000003989 -0.000995665 -0.000547647 0.000011128 0.000252310 0.000789392 -0.000018172 0.000238159 -0.000280962 0.000010288 -0.000331475 -0.001110460 0.000024855 0.000069604 0.000277263 -0.000010031 -0.000098479 0.000335812 -0.000008449 0.000133268 0.000260181 -0.000006354 0.000240235 -0.000048645 -0.000002243 0.000227694 -0.000895514 0.000021942 -0.000144447 -0.000045464 0.000000079 0.000047753 -0.000029205 0.000005170 -0.000029333 -0.000159387 0.000002854 -0.000401422 0.000371825 -0.000008898 -0.000155491 -0.000106104 0.000004251 0.000114695 0.000070535 -0.000000242 0.000177216 -0.000289807 0.000006870 -0.000020185 0.000025303 -0.000000424 -0.000016733 -0.000054042 0.000001303 -0.000021248 0.000059864 -0.000002113 -0.000021996 0.000032251 -0.000000470 0.000046991 -0.000037234 0.000000975 -0.000006110 0.000050531 -0.000021561 -0.000007464 0.000054701 0.000015736 0.000072425 -0.000020418 0.000001546 0.000030668 -0.000016953 0.000000127 0.000018141 0.000018490 -0.000000173 224.1765999999999 AuxInfo=1/0/N:16,17,18,14,15,13,9,10,12,8,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:28NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1;s3;s1;s1s2;s2s5;s6;s5;s7;s4s8;s10;s9s12;s8;s11;s12;s14;s15s17;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278869 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:16,17,18,14,15,13,9,10,12,8,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:28NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1;s3;s1;s1s2;s2s5;s6;s5;s7;s4s8;s10;s9s12;s8;s11;s12;s14;s15s17;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6965.inp" -scrdir="/scratch/" chk=000278869-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 000278869 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 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 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| 0.001105 0.000278 0.006697 0.002304 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.505187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1163.7948240180 200 472 200 61 61 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 28 28 28 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 0 224.1765999999999 AuxInfo=1/0/N:16,17,18,14,15,13,9,10,12,8,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:28NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1;s3;s1;s1s2;s2s5;s6;s5;s7;s4s8;s10;s9s12;s8;s11;s12;s14;s15s17;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305008 0.000000 1.416920 3.668391 0.000000 2.317962 4.179573 1.312999 0.000000 1.402645 2.356061 2.507297 3.644982 0.000000 1.436160 1.341941 2.556771 2.866834 2.284028 0.000000 2.246509 1.417991 3.628631 4.528870 1.436116 2.188290 0.000000 2.427996 2.549747 2.912286 2.526144 3.612624 1.440503 3.619342 0.000000 2.573782 3.691590 3.182800 4.477075 1.407371 3.677092 2.495408 4.948946 0.000000 3.589772 2.556865 4.909431 5.901472 2.463969 3.574515 1.414000 4.983681 2.896387 0.000000 2.684596 3.754031 2.391688 1.427300 4.077781 2.443105 4.535232 1.437737 5.210423 5.948427 0.000000 4.175331 3.794812 5.283467 6.450711 2.805756 4.576801 2.433248 6.017304 2.493109 1.412369 6.775920 0.000000 3.762355 4.211896 4.560393 5.834565 2.392084 4.594745 2.809299 5.981502 1.407343 2.464781 6.446354 1.435594 0.000000 3.771780 3.152187 4.327297 3.803305 4.809397 2.525623 4.481817 1.419286 6.196699 5.708835 2.471592 6.912186 7.096648 0.000000 4.102852 4.999737 3.640768 2.420118 5.498044 3.755947 5.907838 2.474233 6.608302 7.315027 1.420471 8.186980 7.862605 2.851176 0.000000 5.693244 5.102537 6.791355 7.969188 4.324270 6.020009 3.837187 7.455688 3.863417 2.550348 8.276279 1.519269 2.549913 8.254105 9.681529 0.000000 4.861222 4.548195 5.100871 4.252917 6.039068 3.789365 5.848327 2.440987 7.388822 7.104541 2.827282 8.281563 8.383274 1.405340 2.453933 9.645187 0.000000 4.996709 5.314512 4.828699 3.716216 6.329045 4.271959 6.453311 2.834130 7.567973 7.808475 2.443124 8.846114 8.721035 2.460358 1.404404 10.289815 1.425347 0.000000 2.932290 4.543306 3.031406 4.334172 2.187942 4.258175 3.488968 5.355247 1.093241 3.989621 5.324718 3.490239 2.192719 6.700697 6.652439 4.742401 7.774627 7.756872 0.000000 4.422868 2.857907 5.803444 6.684399 3.457880 4.097247 2.177535 5.406104 3.990811 1.094468 6.537847 2.189878 3.466621 5.884982 7.838596 2.783597 7.288551 8.158699 5.084030 0.000000 4.703768 5.308096 5.317269 6.623301 3.391976 5.644364 3.905694 7.004202 2.163421 3.445907 7.366110 2.182470 1.096686 8.159766 8.769019 2.724749 9.424386 9.696879 2.519321 4.360011 0.000000 4.171718 2.891836 5.000300 4.689575 4.953753 2.762862 4.307333 2.169723 6.360613 5.355396 3.456566 6.667534 7.071942 1.094160 3.945216 7.894982 2.187403 3.461480 7.015273 5.336253 8.162698 0.000000 4.680427 5.907295 3.902863 2.590312 6.078406 4.606393 6.679308 3.454066 7.042457 8.093189 2.163771 8.847839 8.370239 3.944909 1.094097 10.361369 3.459674 2.191478 6.920248 8.701580 9.199215 5.038782 0.000000 6.197546 5.767582 7.210488 8.418536 4.824023 6.619314 4.482270 8.048548 4.202765 3.285011 8.804176 2.179276 2.863194 8.889466 10.211577 1.106412 10.267410 10.867364 4.964727 3.554536 2.771787 8.563405 10.850119 0.000000 6.197497 5.767555 7.210433 8.418416 4.824040 6.619249 4.482282 8.048407 4.202794 3.285011 8.804003 2.179260 2.863238 8.889270 10.211335 1.106407 10.267150 10.867083 4.964722 3.554554 2.771895 8.563202 10.849882 1.779083 0.000000 6.149764 5.137614 7.369802 8.465072 4.862690 6.228316 4.064496 7.626864 4.670827 2.655640 8.598744 2.180928 3.476868 8.254373 9.970372 1.103002 9.659461 10.439779 5.636816 2.428366 3.799735 7.757387 10.735055 1.785195 1.785248 0.000000 5.860486 5.256368 6.180819 5.347744 6.967033 4.686822 6.625005 3.434046 8.343848 7.794933 3.922483 9.045342 9.264660 2.168016 3.440646 10.345128 1.095253 2.184432 8.789292 7.848707 10.326832 2.521978 4.362837 10.987512 10.987225 10.262139 0.000000 6.056103 6.396855 5.781338 4.588408 7.404585 5.366662 7.547868 3.928826 8.620001 8.900320 3.436953 9.940200 9.796328 3.446557 2.169332 11.384507 2.186410 1.094766 8.759636 9.232632 10.759847 4.362320 2.532491 11.958544 11.958224 11.527681 2.509580 0.000000 C14H10N4 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 0 224.1765999999999 AuxInfo=1/0/N:16,17,18,14,15,13,9,10,12,8,11,7,5,6,2,4,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.2/rA:28NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:;s1;s3;s1;s1s2;s2s5;s6;s5;s7;s4s8;s10;s9s12;s8;s11;s12;s14;s15s17;s9;s10;s13;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3647491 0.2342850 0.2002110 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= 8256 NPrTT= 43186 LenC2= 7296 LenP2D= 24510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.36D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -757.164061123909 -756.626839222914 0.537221900995 -757.049923512680 -0.423084289766 -757.271020544149 -0.221097031469 -757.430665227627 -0.159644683477 -757.456883003533 -0.026217775906 -757.464285192548 -0.007402189015 -757.464816006663 -0.000530814115 -757.464981699538 -0.000165692875 -757.464992938735 -0.000011239197 -757.464958222667 0.000034716068 -757.464957795161 0.000000427505 -757.464958527148 -0.000000731986 -757.464958582549 -0.000000055402 -757.464958643124 -0.000000060574 -757.464958648640 -0.000000005517 -757.464958648975 -0.000000000335 -757.464958648987 -0.000000000012 -757.464958649008 -0.000000000020 -757.464958649 19 7.538367692133e+02 -4.088148973777e+03 1.413052421897e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083751. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.75D-15 1.15D-09 XBig12= 1.29D+03 2.05D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.75D-15 1.15D-09 XBig12= 3.06D+02 3.27D+00. 84 vectors produced by pass 2 Test12= 9.75D-15 1.15D-09 XBig12= 1.69D+00 1.57D-01. 84 vectors produced by pass 3 Test12= 9.75D-15 1.15D-09 XBig12= 8.91D-04 2.94D-03. 72 vectors produced by pass 4 Test12= 9.75D-15 1.15D-09 XBig12= 1.35D-07 3.01D-05. 15 vectors produced by pass 5 Test12= 9.75D-15 1.15D-09 XBig12= 1.92D-11 4.00D-07. 2 vectors produced by pass 6 Test12= 9.75D-15 1.15D-09 XBig12= 2.77D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 425 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.197 6.098 174.732 -0.004 0.003 72.052 745.468 3.121 431.632 -0.014 0.013 112.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1581S 2018-03-21T14:39:01.000+01:00 -14.09971 -14.09875 -14.05846 -14.00544 -9.98956 -9.96739 -9.95534 -9.95439 -9.94415 -9.93554 -9.93342 -9.93308 -9.93225 -9.92538 -9.92164 -9.91357 -9.91080 -9.89674 -1.01279 -0.93112 -0.83715 -0.80543 -0.78432 -0.73483 -0.72952 -0.70113 -0.67841 -0.65554 -0.63052 -0.60372 -0.57920 -0.56286 -0.54069 -0.52072 -0.51107 -0.47213 -0.45795 -0.44403 -0.43359 -0.42536 -0.41282 -0.40617 -0.39890 -0.39356 -0.38120 -0.36979 -0.35415 -0.35311 -0.34712 -0.34044 -0.32647 -0.32041 -0.30976 -0.30288 -0.29127 -0.26227 -0.24990 -0.24298 -0.21961 -0.21369 -0.20740 -0.11693 -0.09066 -0.04480 -0.03682 -0.02063 0.01355 0.06498 0.08851 0.09207 0.09428 0.10102 0.10419 0.10823 0.12001 0.12787 0.13029 0.14001 0.14534 0.15126 0.15634 0.16229 0.17684 0.18205 0.18625 0.19133 0.19800 0.20993 0.22926 0.23269 0.23879 0.24710 0.24976 0.25144 0.26096 0.27126 0.27164 0.28457 0.29722 0.29897 0.31221 0.31550 0.31875 0.33603 0.33743 0.34446 0.35010 0.35238 0.35452 0.35951 0.36942 0.37434 0.37796 0.37846 0.38462 0.39087 0.39386 0.40392 0.40451 0.42096 0.42296 0.42517 0.43919 0.44532 0.45769 0.47069 0.47963 0.48811 0.49898 0.49944 0.51162 0.53545 0.55321 0.56043 0.57377 0.59586 0.61171 0.61356 0.61575 0.62726 0.63823 0.64439 0.64881 0.66712 0.70531 0.71230 0.71275 0.72610 0.76360 0.78845 0.81585 0.88041 0.88541 0.89754 0.90590 0.91821 0.95679 0.96004 0.96857 0.97488 0.99050 1.00760 1.02219 1.05944 1.06343 1.09196 1.10077 1.11745 1.12425 1.13783 1.16495 1.18019 1.19012 1.26923 1.27618 1.31410 1.33996 1.40963 1.44882 1.46183 1.46451 1.54183 22.26234 22.38093 22.48861 22.53740 22.55061 22.57810 22.59640 22.62223 22.64804 22.65722 22.67853 22.70395 22.75306 22.77379 31.37608 31.47533 31.53317 31.57586 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 N N N 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 -0.355871 -0.027143 -0.028083 -0.095507 0.334469 0.120900 0.011090 0.245722 -0.365447 -0.537505 0.026485 0.472809 -0.333041 -0.357021 -0.319983 -0.816960 -0.226375 -0.214021 0.264133 0.258733 0.233123 0.274695 0.264228 0.231915 0.231917 0.229304 0.237817 0.239616 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N C C C C C C C C C C C C C C -0.355871 -0.027143 -0.028083 -0.095507 0.334469 0.120900 0.011090 0.245722 -0.101313 -0.278772 0.026485 0.472809 -0.099919 -0.082326 -0.055754 -0.123825 0.011442 0.025595 0.00000 -1.54031612e-01 -5.53084323e-01 3.97847638e-04 3.68196706e+02 6.09755540e+00 1.74732152e+02 -3.55456660e-03 3.00434127e-03 7.20521955e+01 -7.1123 -5.4992 -0.0006 0.0003 0.0007 8.1747 55.4403 74.9575 92.4617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.4287 74.9251 92.4612 131.7140 137.2349 208.5405 225.6704 271.1614 302.5026 304.0473 368.5900 402.4002 422.2961 441.0903 484.3932 510.4823 511.1066 555.0714 570.6746 594.5146 609.7873 622.4060 671.7752 694.2260 739.0677 763.6982 765.4409 775.5720 782.9061 820.3744 834.7945 893.7331 894.0565 903.1928 930.5422 960.6412 975.9822 1003.0299 1004.1330 1013.0279 1023.1690 1048.0119 1078.9582 1098.8429 1129.2183 1141.1716 1165.3415 1179.6900 1213.7792 1243.2214 1267.1251 1286.1883 1313.0242 1335.4746 1389.9987 1395.8862 1398.2980 1425.8644 1439.1379 1450.7824 1462.5252 1470.1004 1491.5917 1557.8820 1563.5984 1591.9304 1623.2325 1636.4720 2976.8417 3054.0803 3088.5868 3131.3375 3141.2029 3155.6318 3156.7764 3169.4595 3174.0511 3178.7866 3.9627 1.1166 4.2419 4.7238 4.2694 5.8815 5.1209 5.4183 3.6176 5.8517 5.0019 4.2652 3.4859 3.2728 8.1919 4.0985 6.9428 7.8123 8.1850 4.0273 4.0883 7.0323 6.3382 5.8466 6.6246 7.1948 4.2648 4.4759 1.3519 1.3880 7.8265 1.4602 1.4225 4.3466 4.0005 1.3315 1.3765 1.5711 1.3449 3.6310 3.3848 1.5499 4.7259 2.4094 2.6890 1.3527 1.4425 1.6209 2.3877 2.8150 2.4316 2.1519 3.0437 4.8085 3.8774 6.1988 1.2819 4.0307 2.7353 2.7917 1.6738 1.0457 1.8018 6.4507 8.0511 7.2096 7.4981 8.0330 1.0375 1.0975 1.0986 1.0895 1.0865 1.0903 1.0928 1.0957 1.0960 1.1002 0.0072 0.0037 0.0214 0.0483 0.0474 0.1507 0.1537 0.2347 0.1950 0.3187 0.4004 0.4069 0.3663 0.3752 1.1325 0.6293 1.0686 1.4182 1.5705 0.8387 0.8957 1.6051 1.6853 1.6602 2.1320 2.4724 1.4722 1.5863 0.4882 0.5504 3.2135 0.6872 0.6699 2.0891 2.0410 0.7240 0.7725 0.9313 0.7990 2.1954 2.0878 1.0030 3.2415 1.7141 2.0202 1.0379 1.1542 1.3290 2.0726 2.5634 2.3003 2.0974 3.0917 5.0528 4.4138 7.1164 1.4768 4.8283 3.3377 3.4619 2.1094 1.3315 2.3619 9.2241 11.5973 10.7648 11.6402 12.6749 5.4167 6.0315 6.1746 6.2944 6.3165 6.3971 6.4160 6.4853 6.5059 6.5498 2.7985 0.0274 1.7787 2.1998 0.0769 0.4013 3.1058 0.1073 0.3217 0.6383 0.6776 2.1751 0.0281 7.1666 6.3872 8.1614 0.3917 3.5208 3.9126 0.1439 13.0960 0.6208 2.6069 6.3589 8.1601 4.1572 1.2347 0.0272 83.5861 50.7261 25.4827 0.1342 6.9293 0.1365 14.9825 1.6105 2.8916 8.1439 0.0294 24.7827 68.3629 12.5666 70.1453 99.9934 6.2181 8.3679 0.8781 2.7140 40.7019 1.1139 0.5850 45.7125 2.6761 0.4968 5.3327 0.8443 14.3116 25.4901 30.0117 33.4533 16.6182 13.7434 8.4546 5.0537 34.1963 1.6195 5.0280 41.7836 42.3306 19.9613 17.3995 15.4302 3.0405 8.3414 8.0505 5.1287 5.3864 22.3143 7 7 7 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 0.00 0.00 0.13 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 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