Gaussian 09 GINC-KIMIK2072 CBGUSER 000255016 EM64L-G09RevD.01 13-Feb-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 198.15919999999994 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,6,4,11,7,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s1s4;s4;s2s6;s5;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s6;s8;s9;s10;s10;s10;s1;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9352.inp" -scrdir="/scratch/" chk=000255016.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 000255016 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 5 23 24 3 7 11 5 6 10 8 7 17 9 9 18 19 20 21 22 12 13 14 25 15 26 16 27 16 28 29 1.4124 1.0091 1.0097 1.256 1.4357 1.4455 1.4254 1.3921 1.4947 1.4118 1.4107 1.0935 1.4079 1.3907 1.0877 1.092 1.1004 1.098 1.0994 1.4064 1.4084 1.3963 1.0907 1.3955 1.0902 1.3987 1.0891 1.3997 1.0891 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 23 3 2 5 5 6 1 1 4 4 4 7 2 2 6 5 5 9 7 7 8 4 4 4 20 20 21 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 24 7 11 6 10 10 4 8 8 7 17 17 6 9 9 9 18 18 8 19 19 20 21 22 21 22 22 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 116.9036 116.3732 112.2988 118.1568 117.3987 118.9002 120.9749 120.1234 120.8788 118.9885 120.0079 120.8952 120.1065 118.9982 125.4577 114.5779 119.9624 120.408 120.0302 119.5558 119.8243 119.8248 120.3506 111.2666 111.8261 112.1115 108.282 106.4552 106.61 124.6496 114.8734 120.4136 119.4689 119.9696 120.5614 119.3824 119.8761 120.7415 120.2828 119.7414 119.9756 120.3389 119.7518 119.9092 120.1123 119.9726 119.9151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 7 3 3 2 2 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 4 4 4 4 17 17 2 2 6 6 5 5 18 18 3 3 13 13 3 3 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 3 7 7 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 8 4 8 11 6 9 12 13 1 8 1 8 7 17 7 17 20 21 22 20 21 22 9 18 9 18 2 9 2 9 8 19 8 19 7 19 7 19 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 -25.4706 158.59 -162.0643 21.9963 -179.2691 4.6181 -175.9104 24.381 -158.5172 -175.7701 0.1281 3.7805 179.6787 -0.0096 179.9502 -179.5641 0.3957 -58.2451 62.986 -177.3381 121.3001 -117.4689 2.207 175.5776 -3.528 -0.398 -179.5036 179.6003 0.1551 -0.3599 -179.8052 -179.9246 0.2766 -0.4215 179.7797 0.5427 -179.6595 179.6526 -0.5497 176.9525 -3.0812 0.0016 179.9679 -177.5153 2.5185 -0.2799 179.7539 0.2156 -179.8758 -179.7505 0.158 0.343 -179.7846 -179.6911 0.1813 -0.1539 179.9017 179.9378 -0.0066 -0.129 179.8154 179.9987 -0.0568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6507 LenP2D= 21510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00571 0.00732 0.01017 0.01226 0.01460 0.01513 0.01775 0.01821 0.01880 0.01931 0.02008 0.02020 0.02054 0.02065 0.02074 0.02085 0.02100 0.02105 0.02106 0.02112 0.02117 0.02123 0.02132 0.07090 0.07231 0.07701 0.15479 0.15914 0.15947 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16020 0.16036 0.16127 0.21947 0.21988 0.22347 0.23100 0.23502 0.24520 0.24754 0.24995 0.25026 0.25633 0.26625 0.33059 0.33620 0.33698 0.34008 0.34048 0.34542 0.34605 0.34792 0.34807 0.34924 0.34961 0.35037 0.35271 0.38895 0.39398 0.39614 0.41075 0.41746 0.41861 0.43723 0.43981 0.44747 0.45170 0.45506 0.45817 0.46096 0.46248 0.46963 0.47325 0.56767 0.76670 RFO step: Lambda=-1.43909050D-07. 1 2 3 0.00125616 0.00000106 0.00000000 0.00000319 0.00000306 0.00000306 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 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 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 2.62994 1.91896 1.92054 2.48395 2.68165 2.70927 2.72378 2.64833 2.86831 2.69486 2.69792 2.06969 2.68642 2.64827 2.07255 2.06913 2.09618 2.09605 2.08245 2.69302 2.68449 2.65988 2.06794 2.66601 2.06978 2.68115 2.07174 2.67394 2.07061 2.07095 2.11576 2.10394 2.06349 2.00905 1.99415 2.07311 2.09122 2.11885 2.09534 2.09778 2.09007 2.12297 2.10351 2.05670 2.18687 2.02069 2.07562 2.10138 2.08505 2.09676 2.10321 2.06335 2.11662 1.95310 1.95238 1.93388 1.87704 1.87142 1.87190 2.18305 2.01183 2.08831 2.08914 2.06962 2.12442 2.09957 2.06174 2.12188 2.10425 2.09056 2.08837 2.09456 2.09288 2.09574 2.09054 2.09545 2.09720 -0.00092 3.14072 3.13961 -0.00194 3.14098 -0.00254 3.13910 -0.00396 3.13875 3.14145 -0.00019 0.00091 -3.14072 -0.00002 3.14125 3.14050 -0.00141 -1.04943 1.05825 -3.13711 2.09325 -2.08226 0.00556 -3.14128 -0.00007 0.00036 3.14156 -3.14149 0.00006 0.00042 -3.14122 -3.14153 -0.00016 0.00010 3.14147 -0.00031 3.14151 -3.14152 0.00031 -3.14084 0.00065 -0.00040 3.14108 3.14122 -0.00026 0.00068 -3.14081 -0.00007 3.14149 -3.14155 0.00001 -0.00049 3.14107 3.14100 -0.00063 0.00026 -3.14140 -3.14129 0.00023 0.00001 -3.14151 -3.14154 0.00012 -0.00002 -0.00003 -0.00001 0.00019 0.00005 0.00001 0.00006 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00011 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00010 0.00005 0.00009 0.00003 0.00005 0.00008 0.00005 0.00004 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00003 0.00008 0.00000 0.00010 -0.00006 0.00005 -0.00001 0.00004 0.00003 0.00006 0.00002 0.00005 0.00002 0.00003 -0.00004 -0.00007 0.00005 -0.00016 -0.00006 -0.00004 -0.00003 0.00007 -0.00007 0.00004 0.00003 0.00000 0.00003 -0.00002 -0.00006 0.00001 0.00005 0.00000 -0.00003 0.00003 -0.00003 -0.00004 0.00008 -0.00003 0.00002 -0.00009 -0.00007 0.00013 0.00005 0.00006 -0.00007 0.00000 0.00001 -0.00008 0.00007 0.00001 -0.00005 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00096 -0.00059 0.00068 0.00105 0.00025 0.00020 0.00018 0.00056 0.00064 0.00015 -0.00021 0.00012 -0.00025 0.00008 0.00010 0.00011 0.00013 -0.00020 -0.00029 -0.00028 -0.00023 -0.00033 -0.00032 -0.00017 -0.00012 0.00020 0.00025 0.00005 0.00008 0.00003 0.00006 -0.00008 -0.00008 -0.00010 -0.00010 -0.00004 -0.00003 -0.00009 -0.00009 0.00001 0.00000 -0.00007 -0.00008 -0.00007 -0.00018 0.00001 -0.00010 0.00009 0.00020 0.00010 0.00021 0.00005 0.00007 0.00016 0.00018 -0.00003 0.00000 -0.00014 -0.00011 -0.00003 -0.00007 -0.00005 -0.00009 -0.00005 -0.00007 -0.00004 0.00019 0.00019 0.00004 0.00016 -0.00005 0.00007 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00003 -0.00007 0.00003 0.00003 0.00000 0.00007 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00007 0.00017 -0.00040 0.00003 0.00003 -0.00005 0.00006 -0.00003 -0.00003 -0.00005 0.00010 -0.00005 -0.00003 -0.00003 0.00006 -0.00001 -0.00007 0.00008 0.00001 -0.00006 0.00006 -0.00010 0.00000 -0.00008 -0.00001 0.00016 0.00004 -0.00004 -0.00006 0.00009 -0.00009 -0.00008 0.00016 -0.00001 -0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00007 0.00008 -0.00001 0.00005 0.00004 -0.00010 0.00124 0.00058 0.00105 0.00039 -0.00010 0.00027 0.00037 0.00059 -0.00034 -0.00041 0.00025 -0.00056 0.00009 -0.00013 -0.00008 0.00003 0.00008 -0.00215 -0.00223 -0.00223 -0.00231 -0.00240 -0.00240 0.00046 0.00059 -0.00019 -0.00007 0.00006 -0.00005 0.00001 -0.00010 0.00001 -0.00006 0.00011 0.00004 0.00001 0.00008 -0.00012 -0.00004 -0.00053 -0.00070 0.00044 0.00027 0.00025 0.00039 -0.00063 -0.00049 -0.00002 -0.00001 0.00016 0.00017 0.00039 0.00043 0.00025 0.00029 -0.00022 -0.00010 -0.00024 -0.00012 0.00004 -0.00008 0.00000 -0.00012 -0.00009 -0.00004 -0.00002 0.00028 0.00024 0.00013 0.00019 0.00000 0.00015 0.00004 0.00005 -0.00001 -0.00007 0.00006 0.00004 0.00001 0.00003 0.00010 -0.00004 0.00012 -0.00009 -0.00002 0.00003 0.00007 0.00003 0.00013 0.00001 0.00001 0.00002 0.00003 -0.00006 -0.00008 0.00014 0.00001 -0.00046 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 0.00013 -0.00007 -0.00008 -0.00002 0.00011 -0.00001 -0.00010 0.00011 -0.00002 -0.00011 0.00013 -0.00012 0.00002 -0.00017 -0.00008 0.00028 0.00009 0.00003 -0.00012 0.00010 -0.00008 -0.00015 0.00023 0.00000 -0.00008 0.00008 -0.00001 -0.00003 0.00004 -0.00006 0.00009 -0.00003 0.00006 0.00008 -0.00014 0.00027 -0.00001 0.00173 0.00144 0.00015 0.00047 0.00055 0.00115 0.00029 -0.00025 0.00004 -0.00044 -0.00016 -0.00005 0.00002 0.00014 0.00021 -0.00235 -0.00253 -0.00252 -0.00255 -0.00272 -0.00271 0.00029 0.00047 0.00000 0.00018 0.00011 0.00003 0.00004 -0.00004 -0.00006 -0.00014 0.00001 -0.00006 -0.00003 0.00005 -0.00021 -0.00013 -0.00052 -0.00070 0.00037 0.00019 0.00018 0.00021 -0.00062 -0.00059 0.00006 0.00019 0.00025 0.00038 0.00044 0.00049 0.00041 0.00046 -0.00025 -0.00010 -0.00038 -0.00023 0.00000 -0.00015 -0.00006 -0.00021 2.62986 1.91892 1.92052 2.48423 2.68189 2.70940 2.72397 2.64834 2.86846 2.69491 2.69796 2.06968 2.68635 2.64832 2.07259 2.06913 2.09622 2.09614 2.08241 2.69314 2.68440 2.65986 2.06796 2.66609 2.06980 2.68128 2.07175 2.67395 2.07063 2.07098 2.11570 2.10386 2.06363 2.00906 1.99370 2.07310 2.09122 2.11887 2.09533 2.09779 2.09006 2.12292 2.10363 2.05663 2.18679 2.02066 2.07573 2.10137 2.08495 2.09686 2.10319 2.06325 2.11675 1.95298 1.95239 1.93372 1.87696 1.87170 1.87199 2.18307 2.01170 2.08841 2.08906 2.06946 2.12466 2.09957 2.06166 2.12196 2.10424 2.09053 2.08841 2.09449 2.09297 2.09572 2.09060 2.09554 2.09705 -0.00064 3.14070 3.14134 -0.00050 3.14113 -0.00207 3.13965 -0.00280 3.13904 3.14119 -0.00015 0.00047 -3.14088 -0.00007 3.14127 3.14064 -0.00120 -1.05178 1.05573 -3.13963 2.09070 -2.08498 0.00285 -3.14099 0.00040 0.00036 -3.14144 -3.14138 0.00009 0.00046 -3.14126 -3.14159 -0.00030 0.00011 3.14141 -0.00034 3.14156 3.14146 0.00018 -3.14136 -0.00005 -0.00003 3.14128 3.14141 -0.00005 0.00006 -3.14140 0.00000 -3.14150 -3.14130 0.00039 -0.00005 3.14156 3.14140 -0.00017 0.00001 -3.14150 3.14151 0.00000 0.00002 3.14153 3.14159 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000023 0.004764 0.001256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.788639e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 4 4 4 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 5 23 24 3 7 11 5 6 10 8 7 17 9 9 18 19 20 21 22 12 13 14 25 15 26 16 27 16 28 29 1.3917 1.0155 1.0163 1.3144 1.4191 1.4337 1.4414 1.4014 1.5178 1.4261 1.4277 1.0952 1.4216 1.4014 1.0967 1.0949 1.1093 1.1092 1.102 1.4251 1.4206 1.4075 1.0943 1.4108 1.0953 1.4188 1.0963 1.415 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 23 3 2 5 5 6 1 1 4 4 4 7 2 2 6 5 5 9 7 7 8 4 4 4 20 20 21 3 3 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 24 7 11 6 10 10 4 8 8 7 17 17 6 9 9 9 18 18 8 19 19 20 21 22 21 22 22 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 121.224 120.5467 118.2292 115.11 114.2565 118.7806 119.8181 121.4013 120.0539 120.1941 119.752 121.6374 120.5221 117.8405 125.2987 115.7768 118.9245 120.4002 119.4645 120.1353 120.5052 118.2215 121.2733 111.9046 111.8629 110.8034 107.5466 107.2243 107.2522 125.0793 115.2692 119.6515 119.699 118.5804 121.7205 120.2962 118.1291 121.5746 120.5648 119.7803 119.6549 120.0093 119.9134 120.0772 119.7791 120.0605 120.1604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 7 3 3 2 2 6 6 10 10 5 5 10 10 5 5 5 6 6 6 1 1 4 4 4 4 17 17 2 2 6 6 5 5 18 18 3 3 13 13 3 3 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 3 7 7 11 11 5 5 5 5 6 6 6 6 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 8 4 8 11 6 9 12 13 1 8 1 8 7 17 7 17 20 21 22 20 21 22 9 18 9 18 2 9 2 9 8 19 8 19 7 19 7 19 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 -0.0524 179.9499 179.8866 -0.1111 179.9649 -0.1453 179.8571 -0.2267 179.837 179.9916 -0.0108 0.0521 -179.9502 -0.0011 179.9806 179.9373 -0.0809 -60.1277 60.6333 -179.7434 119.9345 -119.3045 0.3188 -179.9819 -0.0039 0.0204 -180.0016 -179.9939 0.0037 0.0239 -179.9785 -179.9963 -0.0093 0.0059 179.9929 -0.018 179.9954 180.0042 0.0176 -179.9566 0.0372 -0.0229 179.9709 179.9789 -0.015 0.0389 -179.955 -0.0039 -180.0059 -179.9975 0.0004 -0.0278 179.97 179.9658 -0.0363 0.0151 -179.989 180.0171 0.013 0.0008 180.0049 180.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,6,4,11,7,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s1s4;s4;s2s6;s5;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s6;s8;s9;s10;s10;s10;s1;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.645754 0.000000 6.409143 1.256039 0.000000 2.468394 3.786888 4.236064 0.000000 1.412374 4.237168 5.012207 1.425391 0.000000 3.724317 2.530102 2.848565 1.392062 2.426413 0.000000 4.215807 1.435735 2.311041 2.438183 2.805550 1.410732 0.000000 2.433225 3.685589 4.723209 2.457164 1.411774 2.804214 2.421571 0.000000 3.709540 2.392721 3.539405 2.828791 2.432034 2.440567 1.407925 1.390728 0.000000 2.921481 5.032083 5.217498 1.494663 2.541399 2.502055 3.805765 3.832001 4.323415 0.000000 7.815968 2.310465 1.445533 5.680510 6.410761 4.293178 3.640289 5.988752 4.699489 6.636862 0.000000 8.470153 2.863946 2.525753 6.551300 7.071829 5.210819 4.284374 6.415672 5.047980 7.649715 1.406434 0.000000 8.724462 3.517277 2.405390 6.435611 7.343687 5.061326 4.695306 7.091734 5.875519 7.173344 1.408424 2.442803 0.000000 9.865049 4.244971 3.778555 7.912617 8.464968 6.554062 5.671592 7.797484 6.421723 8.959326 2.420722 1.396298 2.806344 0.000000 10.081619 4.705828 3.698752 7.817065 8.690600 6.435982 5.984556 8.357076 7.084430 8.558884 2.420662 2.805091 1.395472 2.424909 0.000000 10.595578 4.998692 4.234829 8.468389 9.187636 7.078145 6.394862 8.667628 7.319730 9.362752 2.793590 2.424016 2.424833 1.398739 1.399723 0.000000 4.620693 2.781909 2.591097 2.158900 3.424507 1.093542 2.163733 3.897558 3.424433 2.712977 3.962697 5.069983 4.478879 6.320783 5.860528 6.655175 0.000000 2.657714 4.539526 5.661616 3.443590 2.170971 3.891866 3.406176 1.087680 2.146970 4.709485 6.846095 7.129358 8.007235 8.482803 9.225929 9.438285 4.985196 0.000000 4.589338 2.573251 3.825079 3.920700 3.424182 3.429125 2.168843 2.158979 1.091961 5.415293 4.724424 4.786746 5.999975 6.092701 7.077066 7.119276 4.322267 2.479026 0.000000 2.862407 5.708857 5.948285 2.153626 2.851181 3.241144 4.456313 4.182739 4.830063 1.100428 7.354183 8.283280 7.952432 9.600632 9.318962 10.065316 3.492051 4.941339 5.902049 0.000000 2.979848 5.694747 5.895167 2.158695 2.889980 3.223172 4.449564 4.214794 4.845520 1.098005 7.308815 8.369414 7.773078 9.671614 9.163466 10.026333 3.453443 4.986816 5.919435 1.781745 0.000000 4.006149 5.029434 4.945679 2.163286 3.463896 2.614060 4.023048 4.619879 4.842607 1.099415 6.291048 7.411902 6.648421 8.647870 8.008138 8.911450 2.356310 5.585547 5.912001 1.762118 1.761952 0.000000 1.009108 6.213842 6.837132 2.661086 2.074346 4.033826 4.782022 3.304951 4.488986 2.584042 8.273505 9.051575 9.059512 10.436313 10.442160 11.066990 4.772712 3.616442 5.435040 2.474241 2.368675 3.674126 0.000000 1.009729 6.142668 7.021836 3.337901 2.069144 4.487195 4.751222 2.597937 3.979417 3.895171 8.388104 8.948558 9.357985 10.339495 10.691877 11.136274 5.452755 2.406057 4.691568 3.856269 3.832506 4.980300 1.676629 0.000000 8.016155 2.643850 2.784465 6.325170 6.651732 5.077550 3.969641 5.846277 4.479088 7.545459 2.167995 1.090680 3.429521 2.165160 3.895751 3.415438 5.150264 6.454583 4.067583 8.103644 8.292386 7.450676 8.690113 8.420114 0.000000 8.483159 3.789377 2.586018 6.108401 7.152183 4.799322 4.719388 7.094163 6.004409 6.662247 2.168405 3.428134 1.090221 3.896528 2.165934 3.416965 4.061913 8.072918 6.301551 7.490184 7.188656 6.037996 8.702355 9.172641 4.326089 0.000000 10.481945 4.948646 4.673134 8.667887 9.102007 7.346526 6.354771 8.318167 6.938785 9.785080 3.408573 2.155142 3.895447 1.089112 3.411379 2.159837 7.207534 8.906439 6.469839 10.377857 10.521193 9.536271 11.120104 10.896832 2.491171 4.985634 0.000000 10.843136 5.641684 4.559159 8.513656 9.473479 7.159789 6.846831 9.234417 8.004155 9.127231 3.409056 3.894145 2.154471 3.410728 1.089065 2.159974 6.480882 10.135527 8.056526 9.912520 9.680512 8.486991 11.131097 11.486359 4.984810 2.493213 4.309100 0.000000 11.680495 6.072049 5.322873 9.555556 10.272139 8.164865 7.476080 9.729053 8.371249 10.434490 3.882103 3.409066 3.409144 2.159310 2.159580 1.088513 7.723657 10.476561 8.121897 11.132659 11.095334 9.957856 12.155478 12.212754 4.313619 4.314645 2.486700 2.485618 0.000000 1.8007683 0.2003555 0.1823021 -9.91949 -9.91437 -9.90225 -9.90152 -9.90012 -9.89976 -9.89935 -9.89920 -9.89787 -9.89694 -9.89686 -0.94573 -0.85609 -0.78688 -0.77277 -0.72012 -0.70263 -0.67568 -0.66544 -0.63085 -0.60490 -0.56033 -0.54621 -0.53483 -0.50160 -0.48076 -0.47494 -0.46049 -0.42877 -0.41181 -0.40269 -0.38999 -0.38761 -0.38384 -0.37258 -0.37138 -0.36673 -0.35194 -0.34229 -0.33073 -0.32235 -0.31334 -0.31004 -0.29843 -0.29381 -0.27161 -0.22515 -0.22438 -0.22231 -0.17964 -0.15275 -0.09045 -0.03185 -0.02979 -0.01566 0.01347 0.04973 0.08858 0.10340 0.11148 0.11320 0.11999 0.12366 0.13799 0.13944 0.14626 0.14732 0.16135 0.16593 0.16743 0.17694 0.18153 0.19234 0.19566 0.20962 0.22621 0.23910 0.24262 0.25074 0.25794 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22.7903 -15.7873 -7.0030 5.0555 3.2533 -6.3437 85.3310 18.9585 21.2642 13.5611 37.9573 22.7468 -15.8770 10.3326 5.6657 -13.4217 -5273.9779 -344.3811 -638.0675 203.5653 109.8815 -17.2406 149.5993 28.0511 126.7539 -1228.3397 -1138.6459 -158.9107 -62.2889 -0.5450 20.9306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,6,4,11,7,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s1s4;s4;s2s6;s5;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s6;s8;s9;s10;s10;s10;s1;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651814 0.000000 6.387078 1.314449 0.000000 2.454300 3.798126 4.201969 0.000000 1.391707 4.260654 5.017284 1.441361 0.000000 3.719208 2.528512 2.801943 1.401438 2.446756 0.000000 4.236363 1.419066 2.307515 2.470080 2.844670 1.427676 0.000000 2.442700 3.706690 4.756096 2.480162 1.426060 2.823788 2.451005 0.000000 3.722094 2.406080 3.582884 2.850811 2.453608 2.454063 1.421594 1.401402 0.000000 2.895271 5.074928 5.196247 1.517843 2.560680 2.546468 3.867261 3.867794 4.368559 0.000000 7.781826 2.309031 1.433686 5.634704 6.400391 4.235358 3.605137 6.000823 4.714573 6.606613 0.000000 8.440732 2.792891 2.536678 6.526324 7.050779 5.172051 4.211950 6.379218 4.994501 7.669152 1.425087 0.000000 8.717484 3.580831 2.410860 6.407286 7.373116 5.026315 4.718359 7.166336 5.960865 7.132484 1.420568 2.460072 0.000000 9.847375 4.197263 3.797593 7.898923 8.456987 6.527285 5.616017 7.775468 6.384628 8.988153 2.449422 1.407548 2.825261 0.000000 10.089443 4.762202 3.722143 7.806364 8.731478 6.418390 6.009370 8.435790 7.168270 8.541485 2.455688 2.837369 1.410794 2.451401 0.000000 10.601232 5.011571 4.265109 8.466791 9.214316 7.066028 6.387964 8.705881 7.352805 9.380782 2.835125 2.454633 2.447317 1.418802 1.414990 0.000000 4.620941 2.765667 2.495701 2.173159 3.449782 1.095231 2.167547 3.918567 3.434504 2.770971 3.865081 5.025924 4.376418 6.285654 5.787201 6.612509 0.000000 2.676976 4.575953 5.718692 3.471927 2.185210 3.920507 3.445539 1.096747 2.170264 4.743829 6.884741 7.106614 8.115534 8.473966 9.337863 9.500235 5.015314 0.000000 4.619657 2.575572 3.882267 3.945385 3.454666 3.437968 2.166088 2.180811 1.094934 5.463211 4.751741 4.709318 6.110500 6.032143 7.180606 7.151483 4.322845 2.520452 0.000000 2.892451 5.756101 5.916209 2.188725 2.890482 3.286966 4.523865 4.235741 4.888193 1.109253 7.317001 8.359564 7.839697 9.679471 9.240657 10.079545 3.544219 4.995469 5.965142 0.000000 2.899284 5.751004 5.910719 2.188150 2.893220 3.282869 4.520106 4.236892 4.886608 1.109180 7.310659 8.351828 7.834149 9.671335 9.234478 10.072124 3.538552 4.997839 5.963403 1.789575 0.000000 3.981914 5.061125 4.898972 2.169407 3.478076 2.644639 4.070717 4.648941 4.878441 1.101983 6.237981 7.432314 6.560265 8.675965 7.949486 8.910034 2.406966 5.616576 5.948239 1.780094 1.780354 0.000000 1.015468 6.257912 6.835931 2.667061 2.105523 4.056020 4.844044 3.370301 4.553053 2.527873 8.261042 9.045801 9.074174 10.442728 10.471899 11.096031 4.791944 3.690385 5.517361 2.348103 2.356925 3.620563 0.000000 1.016306 6.210648 7.077821 3.379910 2.099390 4.541542 4.830016 2.649649 4.043109 3.910731 8.430780 8.961688 9.455318 10.366928 10.799532 11.214823 5.511065 2.447614 4.772412 3.844211 3.851855 4.998200 1.743661 0.000000 7.959068 2.494532 2.780664 6.282201 6.590460 5.019594 3.839743 5.741551 4.340255 7.565408 2.172663 1.094305 3.442393 2.190523 3.931411 3.456443 5.109119 6.354196 3.871672 8.230459 8.222258 7.486851 8.655868 8.377903 0.000000 8.461217 3.875396 2.570297 6.056034 7.177893 4.745192 4.758484 7.186050 6.115297 6.570384 2.164429 3.440832 1.095278 3.920165 2.192749 3.450453 3.911815 8.203893 6.449931 7.268205 7.263983 5.874043 8.701377 9.277269 4.327572 0.000000 10.464860 4.880614 4.700154 8.662923 9.086607 7.327509 6.284643 8.269054 6.867755 9.837065 3.443708 2.171626 3.921566 1.096317 3.442822 2.180393 7.194056 8.860853 6.355284 10.515656 10.506813 9.599022 11.127372 10.904075 2.527506 5.016478 0.000000 10.858750 5.721580 4.586056 8.505325 9.528818 7.147675 6.893546 9.340425 8.118365 9.095914 3.447581 3.933089 2.175484 3.445751 1.095720 2.181020 6.401999 10.280080 8.198832 9.782455 9.776947 8.401425 11.168172 11.617770 5.027111 2.530772 4.349300 0.000000 11.692810 6.088050 5.360700 9.562105 10.304822 8.161155 7.473770 9.770534 8.406149 10.462398 3.931018 3.445121 3.441033 2.184421 2.182060 1.095897 7.692126 10.540709 8.153056 11.157653 11.149988 9.967910 12.191862 12.296722 4.362762 4.361118 2.510186 2.514733 0.000000 1.7624244 0.2014865 0.1810245 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6501 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.68D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.254625037764 -666.300351390572 -0.045726352808 -666.416059404601 -0.115708014029 -665.449372202048 0.966687202553 -666.421836956864 -0.972464754816 -666.494028450395 -0.072191493530 -666.503074673426 -0.009046223031 -666.504483490472 -0.001408817045 -666.504810760164 -0.000327269693 -666.504852019901 -0.000041259737 -666.504853601044 -0.000001581143 -666.504854763813 -0.000001162769 -666.504854906623 -0.000000142810 -666.504854880033 0.000000026590 -666.504854942508 -0.000000062475 -666.504854947571 -0.000000005063 -666.504854947670 -0.000000000099 -666.504854947700 -0.000000000030 -666.504854947703 -0.000000000003 -666.504854948 19 6.637123340331e+02 -3.441828675079e+03 1.165872455344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44828357e+00 2.10649053e-01 3.04878468e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011680328 0.003813823 0.007642197 0.025826424 0.028745311 -0.043227299 -0.025973806 -0.026505845 0.043936369 -0.001307622 -0.000946522 0.000722480 0.013906615 -0.001946638 -0.004705389 -0.006077403 -0.001517708 0.003358401 -0.019113478 -0.000150982 -0.001567307 0.001511667 0.001771900 -0.002742470 -0.001697544 0.004269000 -0.004526112 0.003664230 -0.007789738 0.004071598 0.018435924 -0.001271294 0.002863138 0.005636069 0.002883303 -0.008757764 0.003020832 -0.002549738 0.004043771 -0.002183909 0.002259817 -0.008877493 -0.005513281 -0.001033645 0.009429163 -0.011965420 0.000173850 0.000398126 -0.001866045 -0.000070423 0.000162026 0.004180454 0.002778327 -0.003536414 -0.003290885 -0.000042868 0.000113146 0.004877113 -0.002460757 -0.001223114 0.005662876 0.002958507 0.004340864 -0.002759367 0.000389068 0.000440654 0.005182155 -0.008387410 0.008322950 0.004242101 0.005699274 -0.010055212 0.003600225 0.000132905 -0.001163254 0.003689401 -0.000867100 0.001123231 -0.002334073 0.000556498 -0.004066571 -0.002594672 -0.000637414 0.003737450 -0.005078255 -0.000253501 -0.000257166 0.043936369 0.010218366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.515713701197 -666.515748794512 -0.000035093315 -666.515748700933 0.000000093579 -666.515748943360 -0.000000242427 -666.515748978640 -0.000000035280 -666.515748991138 -0.000000012498 -666.515748991813 -0.000000000675 -666.515748991885 -0.000000000072 -666.515748991902 -0.000000000017 -666.515748992 9 6.631244539556e+02 -3.432476677242e+03 1.161652703583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 -14.024338 -14.020265 -14.015041 -9.960248 -9.923238 -9.919615 -9.917641 -9.904957 -9.904597 -9.902583 -9.902457 -9.901613 -9.901455 -9.900158 -9.898535 -9.895687 -0.919597 -0.856192 -0.780036 -0.762832 -0.716871 -0.698440 -0.668872 -0.657571 -0.628896 -0.604982 -0.558637 -0.543190 -0.529810 -0.499729 -0.486598 -0.476469 -0.456811 -0.426348 -0.409920 -0.396268 -0.386760 -0.384960 -0.378113 -0.368768 -0.366665 -0.361223 -0.351839 -0.341738 -0.333440 -0.316274 -0.311849 -0.305144 -0.294274 -0.286493 -0.271300 -0.222778 -0.221262 -0.218866 -0.173080 -0.162178 -0.097017 -0.033028 -0.030037 -0.013711 0.013209 0.043338 0.081726 0.105623 0.108858 0.112395 0.119499 0.119688 0.135939 0.138135 0.144267 0.146177 0.158686 0.164565 0.168651 0.172109 0.180984 0.187363 0.200285 0.209126 0.222346 0.235795 0.242554 0.243762 0.250319 0.272799 0.275430 0.283522 0.283781 0.289664 0.301893 0.308604 0.334121 0.336499 0.340253 0.352105 0.354694 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15904 0.83139 0.81227 0.76292 0.95624 1.15137 1.04485 0.18852 0.47215 0.30449 1.15993 0.83000 0.90034 0.84312 0.95631 0.87462 1.01481 0.10314 0.24694 0.18171 1.15993 0.83000 0.89855 0.85495 0.94426 0.88838 1.01197 0.09775 0.25520 0.19648 1.17434 0.81400 0.75020 0.37697 0.91669 0.82163 0.85784 -0.12292 0.12180 -0.08405 1.17444 0.81397 0.76746 0.37237 0.82442 0.81998 0.90741 -0.03463 0.09636 -0.06321 1.17437 0.81397 0.75190 0.57184 0.92520 0.79737 0.89248 0.08011 0.23155 0.23905 1.17435 0.81405 0.76570 0.33853 0.84612 0.84880 0.89956 0.01634 0.14939 0.00339 1.17431 0.81416 0.74413 0.53027 0.92263 0.83720 0.87957 0.13326 0.22552 0.12948 1.17442 0.81402 0.75655 0.55627 0.92558 0.78930 0.88705 0.05397 0.21255 0.17822 1.17419 0.81432 0.72063 0.74189 0.92505 0.91038 0.89618 0.26548 0.20261 0.19054 1.17443 0.81404 0.77287 0.34597 0.84780 0.82679 0.89616 0.00639 0.14010 -0.00687 1.17438 0.81410 0.75517 0.53519 0.92740 0.79675 0.88687 0.03267 0.20842 0.17380 1.17441 0.81406 0.75695 0.54396 0.92499 0.79433 0.88439 0.05402 0.21848 0.18314 1.17442 0.81415 0.75588 0.52505 0.91888 0.79963 0.88407 -0.00662 0.20774 0.13006 1.17442 0.81418 0.75617 0.51594 0.91979 0.80187 0.88385 0.01587 0.20367 0.12041 1.17443 0.81417 0.75738 0.53023 0.93820 0.79142 0.86698 0.15083 0.17480 0.04569 0.51010 0.21350 0.51475 0.26723 0.51229 0.24026 0.50754 0.26773 0.50751 0.26712 0.51022 0.24061 0.49490 0.17540 0.49472 0.19447 0.51019 0.21786 0.51266 0.24153 0.51586 0.26055 0.51608 0.25793 0.51594 0.25782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.683230 -0.110923 -0.137488 0.373500 0.321438 -0.477853 0.143772 -0.390519 -0.347924 -0.841266 0.182316 -0.304742 -0.348733 -0.203269 -0.206175 -0.244138 0.276399 0.218024 0.247444 0.224728 0.225369 0.249169 0.329698 0.310818 0.271951 0.245808 0.223592 0.225987 0.226247 0.00000 1.84412775e+00 -5.23189001e-02 8.93064153e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6873 -0.1330 0.2270 4.6947 -51.6694 -96.2365 -87.5175 -0.0441 -0.9486 -8.0662 26.8051 -17.7620 -9.0431 -0.0441 -0.9486 -8.0662 131.9406 18.9058 20.1920 -1.0275 7.4225 -2.0988 2.2379 10.9605 8.5282 -2.2296 -4984.9244 -338.0263 -682.4523 10.0680 -44.5022 -29.8607 173.4741 18.3099 137.4434 -1228.9115 -1135.9824 -155.6121 -84.2106 5.9799 18.0705 0 -666.515749 9.436E-9 4.021E-5 19.9289386,-13.2056248,-6.7233138,-0.0328218,-0.7052715,-5.997037 C01 [X(C13H13N3)] 1.8441278 -0.0523189 0.0893064 @ 0.000013668 -0.000007768 0.000001725 0.000012290 0.000088286 -0.000171153 -0.000066521 -0.000133337 0.000190539 -0.000070873 0.000010556 0.000018221 0.000058490 0.000014936 -0.000043646 0.000028857 -0.000040319 0.000021660 0.000075709 0.000012403 -0.000015759 -0.000011628 0.000004593 0.000002691 -0.000005639 0.000000882 0.000009943 -0.000004422 -0.000055511 0.000042947 -0.000019165 0.000063317 0.000018051 -0.000053788 0.000002503 -0.000055095 0.000022893 -0.000005905 -0.000018874 0.000042608 0.000008990 -0.000005371 -0.000025836 -0.000004616 -0.000001028 0.000007061 -0.000007899 0.000020359 -0.000010379 0.000004253 -0.000004460 0.000012220 -0.000009126 -0.000001396 -0.000008260 -0.000004867 0.000004394 -0.000006998 0.000002988 -0.000014042 0.000021898 0.000003154 -0.000004096 -0.000005374 0.000034565 -0.000002235 -0.000019838 0.000006038 -0.000015956 -0.000013823 0.000007167 0.000014741 0.000022999 0.000005226 0.000006828 0.000006509 -0.000004935 -0.000005115 0.000005102 -0.000005834 -0.000003995 -0.000005751 0.000013166 0.000001924 -0.000002010 -0.000002906 0.000008196 198.15919999999994 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,6,4,11,7,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s1s4;s4;s2s6;s5;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s6;s8;s9;s10;s10;s10;s1;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000255016 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,6,4,11,7,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s1s4;s4;s2s6;s5;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s6;s8;s9;s10;s10;s10;s1;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9917.inp" -scrdir="/scratch/" chk=000255016-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 000255016 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000052 0.017956 0.005828 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.832869e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.1837852946 186 436 186 56 56 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,6,4,11,7,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s1s4;s4;s2s6;s5;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s6;s8;s9;s10;s10;s10;s1;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.651814 0.000000 6.387078 1.314449 0.000000 2.454300 3.798126 4.201969 0.000000 1.391707 4.260654 5.017284 1.441360 0.000000 3.719207 2.528513 2.801943 1.401438 2.446756 0.000000 4.236363 1.419067 2.307515 2.470080 2.844670 1.427677 0.000000 2.442701 3.706689 4.756096 2.480162 1.426061 2.823788 2.451005 0.000000 3.722094 2.406080 3.582884 2.850811 2.453608 2.454063 1.421593 1.401402 0.000000 2.895271 5.074928 5.196247 1.517843 2.560680 2.546468 3.867260 3.867795 4.368559 0.000000 7.781827 2.309032 1.433686 5.634704 6.400391 4.235358 3.605137 6.000822 4.714573 6.606612 0.000000 8.440732 2.792891 2.536678 6.526323 7.050779 5.172051 4.211950 6.379217 4.994500 7.669151 1.425087 0.000000 8.717485 3.580831 2.410860 6.407286 7.373117 5.026316 4.718359 7.166336 5.960865 7.132484 1.420568 2.460072 0.000000 9.847375 4.197264 3.797593 7.898922 8.456987 6.527286 5.616018 7.775468 6.384628 8.988153 2.449422 1.407549 2.825262 0.000000 10.089443 4.762202 3.722143 7.806363 8.731478 6.418390 6.009370 8.435790 7.168270 8.541485 2.455688 2.837369 1.410794 2.451401 0.000000 10.601232 5.011571 4.265109 8.466791 9.214316 7.066029 6.387965 8.705881 7.352804 9.380782 2.835125 2.454634 2.447317 1.418802 1.414990 0.000000 4.620941 2.765667 2.495701 2.173159 3.449782 1.095231 2.167547 3.918567 3.434503 2.770971 3.865081 5.025924 4.376418 6.285654 5.787201 6.612509 0.000000 2.676975 4.575953 5.718692 3.471926 2.185209 3.920507 3.445538 1.096747 2.170264 4.743829 6.884741 7.106614 8.115534 8.473966 9.337863 9.500235 5.015313 0.000000 4.619657 2.575572 3.882267 3.945384 3.454666 3.437968 2.166088 2.180810 1.094934 5.463211 4.751741 4.709318 6.110500 6.032143 7.180606 7.151483 4.322845 2.520453 0.000000 2.892451 5.756101 5.916209 2.188725 2.890482 3.286965 4.523865 4.235742 4.888193 1.109252 7.317001 8.359563 7.839697 9.679471 9.240656 10.079545 3.544218 4.995468 5.965142 0.000000 2.899284 5.751004 5.910718 2.188150 2.893220 3.282868 4.520105 4.236892 4.886607 1.109179 7.310658 8.351828 7.834149 9.671335 9.234477 10.072124 3.538551 4.997838 5.963403 1.789575 0.000000 3.981914 5.061125 4.898972 2.169408 3.478076 2.644639 4.070717 4.648941 4.878441 1.101983 6.237981 7.432313 6.560265 8.675965 7.949486 8.910034 2.406966 5.616575 5.948239 1.780093 1.780353 0.000000 1.015469 6.257911 6.835931 2.667061 2.105522 4.056020 4.844044 3.370302 4.553053 2.527873 8.261042 9.045800 9.074174 10.442728 10.471899 11.096031 4.791944 3.690385 5.517360 2.348103 2.356925 3.620563 0.000000 1.016306 6.210648 7.077821 3.379910 2.099389 4.541541 4.830015 2.649649 4.043109 3.910732 8.430779 8.961687 9.455318 10.366928 10.799531 11.214823 5.511065 2.447613 4.772412 3.844211 3.851855 4.998200 1.743661 0.000000 7.959068 2.494532 2.780664 6.282200 6.590460 5.019594 3.839742 5.741550 4.340255 7.565408 2.172663 1.094306 3.442394 2.190524 3.931411 3.456443 5.109118 6.354195 3.871672 8.230459 8.222258 7.486851 8.655868 8.377903 0.000000 8.461218 3.875397 2.570297 6.056034 7.177893 4.745192 4.758485 7.186050 6.115297 6.570384 2.164429 3.440831 1.095278 3.920165 2.192748 3.450452 3.911816 8.203893 6.449931 7.268204 7.263982 5.874043 8.701377 9.277269 4.327572 0.000000 10.464861 4.880615 4.700154 8.662923 9.086607 7.327510 6.284644 8.269054 6.867755 9.837065 3.443709 2.171627 3.921566 1.096317 3.442822 2.180393 7.194056 8.860854 6.355284 10.515656 10.506813 9.599022 11.127372 10.904075 2.527507 5.016478 0.000000 10.858749 5.721579 4.586055 8.505324 9.528817 7.147675 6.893546 9.340424 8.118364 9.095913 3.447581 3.933089 2.175483 3.445750 1.095719 2.181020 6.401999 10.280080 8.198832 9.782454 9.776946 8.401425 11.168172 11.617769 5.027111 2.530771 4.349299 0.000000 11.692810 6.088050 5.360700 9.562104 10.304822 8.161155 7.473770 9.770534 8.406149 10.462398 3.931019 3.445121 3.441033 2.184421 2.182060 1.095897 7.692126 10.540710 8.153056 11.157653 11.149988 9.967910 12.191862 12.296722 4.362762 4.361118 2.510186 2.514733 0.000000 C13H13N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:10,16,14,15,12,13,9,8,6,4,11,7,5,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:29NN2N2C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;s1s4;s4;s2s6;s5;s7s8;s4;s3;s11;s11;s12;s13;s14s15;s6;s8;s9;s10;s10;s10;s1;s1;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7624245 0.2014865 0.1810245 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6501 LenP2D= 21479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.68D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -666.279408060525 -666.362052293984 -0.082644233458 -666.440304962027 -0.078252668044 -665.193074092490 1.247230869537 -666.394914320313 -1.201840227823 -666.508728517990 -0.113814197677 -666.514498605124 -0.005770087134 -666.515377531168 -0.000878926044 -666.515621807634 -0.000244276465 -666.515655863723 -0.000034056089 -666.515656643651 -0.000000779928 -666.515767313920 -0.000110670270 -666.515767239273 0.000000074647 -666.515767411417 -0.000000172144 -666.515767502946 -0.000000091529 -666.515767523428 -0.000000020482 -666.515767524136 -0.000000000709 -666.515767524204 -0.000000000068 -666.515767524240 -0.000000000035 -666.515767524256 -0.000000000016 -666.515767524 20 6.631243487728e+02 -3.432476526919e+03 1.161652625327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510317. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.09D-15 1.11D-09 XBig12= 2.38D+03 4.59D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.09D-15 1.11D-09 XBig12= 5.05D+02 6.00D+00. 87 vectors produced by pass 2 Test12= 8.09D-15 1.11D-09 XBig12= 1.98D+00 1.59D-01. 87 vectors produced by pass 3 Test12= 8.09D-15 1.11D-09 XBig12= 1.19D-03 3.78D-03. 64 vectors produced by pass 4 Test12= 8.09D-15 1.11D-09 XBig12= 2.59D-07 6.00D-05. 9 vectors produced by pass 5 Test12= 8.09D-15 1.11D-09 XBig12= 1.41D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 8.09D-15 1.11D-09 XBig12= 1.75D-15 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 419.851 11.654 162.645 0.021 -0.075 67.655 936.728 66.285 343.251 0.039 -0.254 101.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1310S 2018-02-13T18:20:51.000+01:00 -14.02433 -14.02026 -14.01504 -9.96025 -9.92324 -9.91962 -9.91765 -9.90496 -9.90460 -9.90259 -9.90246 -9.90162 -9.90146 -9.90016 -9.89854 -9.89569 -0.91960 -0.85619 -0.78004 -0.76284 -0.71687 -0.69844 -0.66887 -0.65757 -0.62890 -0.60498 -0.55864 -0.54319 -0.52981 -0.49973 -0.48660 -0.47647 -0.45681 -0.42635 -0.40992 -0.39627 -0.38676 -0.38496 -0.37811 -0.36877 -0.36667 -0.36122 -0.35184 -0.34174 -0.33344 -0.31627 -0.31185 -0.30514 -0.29428 -0.28649 -0.27130 -0.22278 -0.22126 -0.21887 -0.17308 -0.16218 -0.09702 -0.03303 -0.03003 -0.01371 0.01321 0.04334 0.08173 0.10562 0.10886 0.11239 0.11950 0.11969 0.13594 0.13813 0.14427 0.14618 0.15868 0.16456 0.16865 0.17210 0.18098 0.18737 0.20028 0.20913 0.22233 0.23579 0.24256 0.24377 0.25032 0.27280 0.27543 0.28352 0.28378 0.28966 0.30190 0.30862 0.33413 0.33650 0.34026 0.35210 0.35470 0.35650 0.36037 0.36327 0.36622 0.37037 0.37932 0.38248 0.38721 0.39552 0.40273 0.40585 0.41072 0.41401 0.42335 0.42854 0.43523 0.44058 0.44936 0.44961 0.45833 0.47576 0.48245 0.50152 0.50336 0.51171 0.53992 0.54770 0.58199 0.60177 0.62013 0.62407 0.62729 0.63770 0.64722 0.65157 0.65408 0.66840 0.67602 0.70296 0.71621 0.74919 0.77556 0.80774 0.83947 0.88667 0.91305 0.92794 0.93259 0.95153 0.95960 0.97697 0.98723 1.00927 1.01408 1.04157 1.05003 1.05814 1.06611 1.09692 1.13165 1.15102 1.17005 1.18696 1.20555 1.25980 1.29198 1.30193 1.33174 1.39093 1.44917 1.49035 1.52195 1.56949 22.28428 22.29214 22.54477 22.55690 22.56467 22.59286 22.62365 22.64212 22.65303 22.67878 22.71954 22.77589 22.78797 31.47564 31.51014 31.61323 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.683271 -0.110957 -0.137516 0.373367 0.321404 -0.477837 0.143856 -0.390465 -0.347913 -0.841215 0.182369 -0.304766 -0.348722 -0.203247 -0.206156 -0.244176 0.276405 0.218041 0.247445 0.224729 0.225371 0.249183 0.329686 0.310819 0.271932 0.245811 0.223583 0.225971 0.226272 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 N N N C C C C C C C C C C C C C -0.042766 -0.110957 -0.137516 0.373367 0.321404 -0.201432 0.143856 -0.172425 -0.100469 -0.141933 0.182369 -0.032834 -0.102911 0.020335 0.019815 -0.017905 0.00000 -1.84262467e+00 1.26334111e-01 1.37716721e-03 4.19851268e+02 1.16543753e+01 1.62645061e+02 2.12201315e-02 -7.51779925e-02 6.76546575e+01 -6.5069 -5.2663 -0.0007 0.0004 0.0007 7.0464 26.3254 47.8434 67.7949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3227 47.8378 67.7947 105.3091 173.7794 180.7355 183.3418 216.6723 272.3625 280.8741 303.3773 378.0302 386.3058 407.6398 412.8472 427.0662 451.2963 483.3879 511.4975 533.5228 546.9199 593.5022 609.9320 639.5561 693.6063 738.9169 741.5391 780.0040 785.3604 821.3431 850.7927 865.2953 929.7587 936.2216 953.8541 956.6979 983.8128 984.8022 996.4898 997.3410 1014.5388 1024.0906 1046.3157 1073.2817 1122.1477 1143.0423 1160.2222 1168.1571 1192.6890 1236.2324 1283.4342 1302.6118 1326.8670 1344.6984 1383.3643 1389.5111 1400.8776 1435.1886 1443.2974 1464.6936 1474.2410 1484.7707 1507.0962 1574.7995 1582.1844 1601.7104 1620.5080 1642.4477 2952.0453 3019.8899 3091.7235 3123.1786 3124.5355 3134.2287 3149.3390 3150.2846 3161.2896 3162.7806 3169.7496 3562.1679 3701.6772 3.6902 5.0339 4.6995 4.7112 1.1313 5.0814 3.2184 4.1461 5.1430 5.3794 2.7649 1.2065 2.6572 2.8932 3.4060 1.7352 1.9457 7.2534 3.1767 5.9850 4.2145 3.0421 6.5294 6.7697 1.8512 5.5865 3.4214 1.7983 4.5518 1.4850 1.2470 6.2755 1.3839 1.4516 2.9726 1.3689 1.3660 6.1601 1.7204 1.3189 2.0683 1.4647 1.5188 1.4894 1.7452 1.5951 1.3422 1.0608 2.1828 2.9849 1.5276 1.4224 3.3089 7.2425 3.4047 3.8385 1.8139 2.7293 2.4028 2.2204 1.0453 1.3655 3.4431 7.2559 6.3046 6.2701 3.8914 1.3277 1.0399 1.0976 1.0949 1.0849 1.0885 1.0886 1.0931 1.0912 1.0957 1.0963 1.0987 1.0450 1.1037 0.0015 0.0068 0.0127 0.0308 0.0201 0.0978 0.0637 0.1147 0.2248 0.2500 0.1499 0.1016 0.2336 0.2833 0.3420 0.1865 0.2335 0.9986 0.4897 1.0037 0.7428 0.6313 1.4312 1.6314 0.5247 1.7971 1.1085 0.6446 1.6541 0.5903 0.5318 2.7684 0.7048 0.7497 1.5935 0.7382 0.7790 3.5199 1.0065 0.7729 1.2543 0.9051 0.9797 1.0109 1.2947 1.2279 1.0645 0.8529 1.8295 2.6877 1.4825 1.4220 3.4323 7.7159 3.8389 4.3665 2.0973 3.3122 2.9490 2.8066 1.3385 1.7736 4.6076 10.6021 9.2987 9.4775 6.0208 2.1103 5.3392 5.8977 6.1664 6.2349 6.2614 6.3007 6.3875 6.3802 6.4516 6.4614 6.5043 7.8126 8.9104 0.3731 3.9489 2.7446 0.0643 0.7587 0.5673 0.0526 1.2493 0.0285 0.0156 1.0923 105.5348 94.2010 1.2794 0.1616 79.4315 12.8121 37.6307 7.2836 1.4972 11.3000 9.4873 0.1250 0.0351 51.7458 1.7952 12.6114 41.4645 4.4140 55.0206 0.0025 0.5934 5.7919 14.9554 1.3410 1.4876 0.0004 0.0454 3.7660 1.0465 9.3517 17.8517 7.1231 12.9822 99.5471 11.5486 4.5521 0.1818 11.1044 57.5720 5.8121 0.7455 226.2888 205.0272 5.8453 0.1974 10.4873 7.0441 14.1073 10.6057 14.3552 5.9196 138.9553 4.4497 1.8203 2.9786 152.0407 417.0757 52.9787 26.7729 8.7243 4.8555 25.6137 12.3046 27.8417 5.1482 14.0066 25.8286 31.4317 181.8395 25.7460 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.02 0.00 0.00 -0.05 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