Gaussian 09 GINC-KIMIK2124 CBGUSER 000018165 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s9;s10;s5;s6;s7;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16976.inp" -scrdir="/scratch/" chk=000018165.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000018165 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 17 4 10 18 5 7 6 8 6 13 14 8 15 16 11 19 20 12 21 22 23 24 25 26 27 28 1.4102 1.4303 1.0141 1.4102 1.4302 1.0142 1.3948 1.3949 1.3949 1.395 1.3948 1.0859 1.0872 1.395 1.087 1.0858 1.5148 1.0965 1.0965 1.5147 1.0965 1.0965 1.0944 1.0953 1.0953 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 4 4 10 1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7 1 1 1 11 11 19 2 2 2 12 12 21 9 9 9 23 23 24 10 10 10 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 17 17 10 18 18 5 7 7 6 8 8 6 13 13 5 14 14 8 15 15 7 16 16 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 122.8987 117.3672 119.734 122.9058 117.3587 119.7351 119.9994 119.9964 120.004 120.0042 120.0007 119.9951 119.9963 122.4429 117.5607 120.0113 120.6772 119.3115 120.0013 120.6922 119.3065 119.9921 122.4422 117.5657 111.4836 110.406 110.4848 108.2864 107.9226 108.1469 111.4918 110.4078 110.4841 108.2759 107.9294 108.1406 110.543 111.0218 111.0125 108.2172 108.204 107.7248 111.0243 111.0089 110.5512 107.7123 108.219 108.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 17 3 3 3 17 17 17 10 10 18 18 4 4 4 18 18 18 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 13 13 3 3 15 15 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 3 9 9 9 9 9 9 4 4 4 4 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 7 5 7 11 19 20 11 19 20 6 8 6 8 12 21 22 12 21 22 6 13 6 13 8 15 8 15 5 14 5 14 7 16 7 16 4 14 4 14 4 16 4 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 -0.0041 179.8313 -179.8615 -0.0261 178.3997 -61.19 58.3953 -1.7462 118.6641 -121.7506 179.9917 0.0522 0.2072 -179.7322 178.3963 -61.1999 58.3783 -1.8242 118.5797 -121.8422 179.8354 -0.0441 0.0 -179.8795 -179.8307 0.1052 0.0047 179.9406 -179.9347 0.0219 0.0047 179.9613 179.9395 0.0456 0.0 -179.8939 -0.0047 -179.9619 179.8806 -0.0766 -0.0047 179.8942 -179.9414 -0.0425 -179.9284 -59.818 59.9839 58.4241 178.5345 -61.6636 -58.424 61.6863 -178.5118 -59.8122 59.9732 -179.9318 178.5398 -61.6749 58.4202 61.701 -178.5137 -58.4186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 5460 NPrTT= 27328 LenC2= 4965 LenP2D= 16773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.14D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00571 0.00571 0.01257 0.01291 0.01382 0.01398 0.01557 0.01558 0.01946 0.01981 0.02155 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.04552 0.04553 0.05658 0.05659 0.05712 0.05730 0.05730 0.05731 0.08919 0.09298 0.12758 0.12759 0.14072 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16088 0.16255 0.21410 0.21893 0.22000 0.22005 0.22437 0.22951 0.23797 0.25000 0.25670 0.30878 0.31102 0.34057 0.34071 0.34073 0.34075 0.34199 0.34204 0.34208 0.34211 0.34304 0.34342 0.35146 0.35162 0.35299 0.35556 0.37089 0.40951 0.42099 0.42761 0.43972 0.44374 0.45282 0.45342 0.45998 0.46478 0.46724 0.51165 RFO step: Lambda=-5.42601754D-07. 1 2 3 0.00205019 0.00000240 0.00000000 0.00000126 0.00000016 0.00000016 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 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 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 2.65404 2.76010 1.92455 2.65404 2.76009 1.92455 2.69430 2.69018 2.69018 2.69429 2.66235 2.06882 2.07581 2.66234 2.07582 2.06882 2.90808 2.10441 2.10370 2.90808 2.10444 2.10367 2.08601 2.08999 2.09028 2.08998 2.09029 2.08601 2.16213 2.06166 2.05935 2.16213 2.06165 2.05934 2.12903 2.10353 2.05062 2.10353 2.12904 2.05062 2.10988 2.09863 2.07468 2.12269 2.08276 2.07774 2.12269 2.08275 2.07775 2.10988 2.09863 2.07468 1.93253 1.92985 1.92685 1.90792 1.90784 1.85724 1.93254 1.92997 1.92673 1.90791 1.90784 1.85724 1.92901 1.93634 1.93676 1.88445 1.88342 1.89207 1.93633 1.93677 1.92900 1.89207 1.88448 1.88339 0.00101 -3.14029 -3.13064 0.01125 3.12784 -1.03798 1.01257 -0.02369 2.09368 -2.13895 -3.14037 0.00081 0.01278 -3.12923 3.12735 -1.03839 1.01216 -0.02578 2.09166 -2.14097 -3.13937 0.00253 0.00193 -3.13935 3.14035 -0.00132 -0.00096 3.14056 3.14026 -0.00134 -0.00094 3.14065 -3.13928 0.00270 0.00191 -3.13930 -0.00100 3.14060 3.14029 -0.00130 -0.00098 3.14024 3.14069 -0.00128 3.14077 -1.05259 1.05196 1.01051 3.10034 -1.07830 -1.01596 1.07387 -3.10476 -1.05252 1.05204 3.14081 3.10026 -1.07837 1.01040 1.07380 -3.10483 -1.01606 0.00001 0.00020 0.00001 0.00001 0.00020 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00005 0.00004 -0.00005 -0.00001 -0.00013 -0.00012 -0.00011 -0.00013 -0.00012 -0.00011 -0.00010 -0.00003 -0.00003 -0.00003 -0.00003 -0.00010 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00008 0.00006 0.00002 0.00006 -0.00008 0.00002 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00004 0.00004 0.00004 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00012 0.00008 -0.00001 -0.00012 0.00008 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00009 -0.00001 0.00001 -0.00009 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00004 0.00013 -0.00017 0.00004 0.00013 -0.00018 0.00007 0.00005 -0.00011 0.00005 0.00007 -0.00011 0.00006 -0.00011 0.00005 0.00005 -0.00006 0.00001 0.00005 -0.00007 0.00001 0.00006 -0.00011 0.00005 0.00000 -0.00007 -0.00007 0.00007 0.00008 -0.00001 0.00000 -0.00007 -0.00006 0.00007 0.00008 -0.00001 0.00005 -0.00005 -0.00007 0.00000 0.00000 0.00007 -0.00005 -0.00007 0.00005 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00009 0.00009 0.00014 0.00018 0.00009 0.00005 0.00008 -0.00001 -0.00002 -0.00002 0.00008 0.00007 0.00014 0.00018 0.00009 0.00004 0.00008 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00005 -0.00006 0.00001 0.00051 0.00004 0.00001 0.00051 0.00004 -0.00005 0.00002 0.00002 -0.00005 0.00009 -0.00002 -0.00013 0.00009 -0.00014 -0.00002 -0.00041 -0.00032 -0.00030 -0.00041 -0.00032 -0.00030 -0.00027 -0.00008 -0.00007 -0.00008 -0.00007 -0.00027 0.00001 0.00015 -0.00018 0.00001 0.00015 -0.00018 -0.00034 0.00026 0.00009 0.00026 -0.00035 0.00009 -0.00003 0.00028 -0.00025 -0.00005 0.00005 0.00001 -0.00005 0.00005 0.00000 -0.00003 0.00028 -0.00025 -0.00043 -0.00007 0.00006 0.00005 0.00004 0.00038 -0.00043 -0.00007 0.00005 0.00006 0.00004 0.00039 0.00004 0.00029 0.00027 -0.00023 -0.00017 -0.00023 0.00029 0.00027 0.00005 -0.00023 -0.00023 -0.00017 -0.00112 -0.00090 0.00067 0.00089 0.00222 0.00194 0.00241 0.00043 0.00015 0.00062 -0.00107 -0.00128 0.00081 0.00060 0.00228 0.00202 0.00248 0.00040 0.00014 0.00061 0.00002 -0.00012 -0.00020 -0.00033 0.00005 0.00003 0.00027 0.00025 0.00005 0.00002 0.00024 0.00022 0.00003 -0.00012 -0.00017 -0.00032 -0.00006 -0.00003 0.00008 0.00010 -0.00008 0.00007 -0.00006 0.00009 -0.00004 -0.00012 -0.00004 0.00030 0.00022 0.00030 -0.00022 -0.00029 -0.00021 -0.00012 -0.00004 -0.00005 0.00021 0.00029 0.00028 -0.00031 -0.00023 -0.00024 -0.00011 0.00059 0.00003 -0.00011 0.00059 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00013 0.00000 -0.00013 -0.00003 -0.00045 -0.00035 -0.00033 -0.00045 -0.00035 -0.00033 -0.00028 -0.00011 -0.00010 -0.00011 -0.00010 -0.00028 0.00005 0.00028 -0.00035 0.00005 0.00028 -0.00035 -0.00028 0.00030 -0.00003 0.00031 -0.00028 -0.00003 0.00003 0.00017 -0.00020 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00017 -0.00020 -0.00043 -0.00014 -0.00001 0.00012 0.00012 0.00038 -0.00043 -0.00014 -0.00001 0.00013 0.00011 0.00038 0.00010 0.00024 0.00020 -0.00023 -0.00016 -0.00016 0.00023 0.00020 0.00010 -0.00016 -0.00023 -0.00016 -0.00113 -0.00090 0.00076 0.00099 0.00236 0.00212 0.00249 0.00047 0.00024 0.00061 -0.00109 -0.00130 0.00089 0.00068 0.00242 0.00220 0.00257 0.00045 0.00023 0.00060 0.00003 -0.00011 -0.00019 -0.00033 0.00005 0.00002 0.00027 0.00024 0.00004 0.00001 0.00024 0.00022 0.00004 -0.00011 -0.00017 -0.00032 -0.00006 -0.00004 0.00007 0.00010 -0.00009 0.00006 -0.00006 0.00009 -0.00006 -0.00014 -0.00005 0.00032 0.00024 0.00033 -0.00027 -0.00035 -0.00026 -0.00014 -0.00006 -0.00007 0.00023 0.00031 0.00030 -0.00037 -0.00028 -0.00029 2.65393 2.76069 1.92458 2.65393 2.76069 1.92458 2.69427 2.69020 2.69020 2.69427 2.66234 2.06879 2.07569 2.66234 2.07569 2.06879 2.90763 2.10406 2.10337 2.90763 2.10409 2.10334 2.08573 2.08988 2.09018 2.08987 2.09019 2.08573 2.16219 2.06194 2.05900 2.16218 2.06193 2.05899 2.12876 2.10384 2.05059 2.10383 2.12876 2.05059 2.10991 2.09879 2.07448 2.12268 2.08274 2.07776 2.12268 2.08274 2.07776 2.10991 2.09879 2.07448 1.93210 1.92970 1.92684 1.90803 1.90796 1.85762 1.93210 1.92983 1.92672 1.90804 1.90796 1.85762 1.92910 1.93658 1.93696 1.88422 1.88326 1.89191 1.93656 1.93697 1.92910 1.89191 1.88425 1.88322 -0.00012 -3.14119 -3.12988 0.01224 3.13019 -1.03586 1.01506 -0.02321 2.09392 -2.13834 -3.14146 -0.00049 0.01367 -3.12855 3.12977 -1.03620 1.01473 -0.02533 2.09189 -2.14037 -3.13934 0.00243 0.00174 -3.13968 3.14040 -0.00130 -0.00069 3.14080 3.14030 -0.00133 -0.00070 3.14087 -3.13924 0.00258 0.00174 -3.13962 -0.00106 3.14056 3.14036 -0.00120 -0.00107 3.14030 3.14062 -0.00120 3.14070 -1.05273 1.05191 1.01082 3.10058 -1.07797 -1.01623 1.07352 -3.10502 -1.05266 1.05197 3.14074 3.10049 -1.07806 1.01070 1.07343 -3.10511 -1.01635 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000044 0.007425 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.499119e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 3 9 17 4 10 18 5 7 6 8 6 13 14 8 15 16 11 19 20 12 21 22 23 24 25 26 27 28 1.4045 1.4606 1.0184 1.4045 1.4606 1.0184 1.4258 1.4236 1.4236 1.4258 1.4089 1.0948 1.0985 1.4088 1.0985 1.0948 1.5389 1.1136 1.1132 1.5389 1.1136 1.1132 1.1039 1.106 1.1061 1.106 1.1061 1.1039 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 3 3 9 4 4 10 1 1 5 2 2 6 3 3 6 4 4 5 3 3 8 4 4 7 1 1 1 11 11 19 2 2 2 12 12 21 9 9 9 23 23 24 10 10 10 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 17 17 10 18 18 5 7 7 6 8 8 6 13 13 5 14 14 8 15 15 7 16 16 11 19 20 19 20 20 12 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 123.8811 118.1244 117.9922 123.881 118.124 117.9918 121.9847 120.5235 117.4918 120.5232 121.9849 117.4918 120.8871 120.2424 118.8705 121.6209 119.3332 119.0459 121.621 119.3329 119.0461 120.8872 120.2424 118.8704 110.726 110.572 110.4002 109.3156 109.3111 106.4119 110.7262 110.579 110.3937 109.315 109.3113 106.4117 110.524 110.944 110.968 107.9711 107.9119 108.4077 110.9434 110.9688 110.5238 108.4078 107.9729 107.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 9 17 17 3 3 3 17 17 17 10 10 18 18 4 4 4 18 18 18 1 1 7 7 1 1 5 5 2 2 8 8 2 2 6 6 3 3 13 13 3 3 15 15 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 3 9 9 9 9 9 9 4 4 4 4 10 10 10 10 10 10 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 5 7 5 7 11 19 20 11 19 20 6 8 6 8 12 21 22 12 21 22 6 13 6 13 8 15 8 15 5 14 5 14 7 16 7 16 4 14 4 14 4 16 4 16 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 0.0577 -179.9252 -179.3726 0.6445 179.2118 -59.4719 58.016 -1.3573 119.9591 -122.553 -179.9298 0.0465 0.732 -179.2916 179.1841 -59.4956 57.9924 -1.477 119.8434 -122.6687 -179.8727 0.1451 0.1107 -179.8715 179.9287 -0.0756 -0.055 179.9407 179.9236 -0.0766 -0.0538 179.946 -179.8675 0.1544 0.1095 -179.8685 -0.0574 179.9429 179.9251 -0.0746 -0.0561 179.9222 179.9482 -0.0735 179.9528 -60.3089 60.273 57.8978 177.6361 -61.782 -58.2101 61.5282 -177.8899 -60.3049 60.2772 179.955 177.6317 -61.7862 57.8916 61.5243 -177.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s9;s10;s5;s6;s7;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.610169 0.000000 1.410184 4.199990 0.000000 4.199969 1.410202 2.789788 0.000000 2.429167 3.705045 1.394771 2.416087 0.000000 3.704763 2.429363 2.415782 1.394912 1.394786 0.000000 2.429269 3.705087 1.394932 2.416065 2.416002 2.789636 0.000000 3.705086 2.429362 2.416152 1.394960 2.789919 2.416040 1.394983 0.000000 1.430344 6.498991 2.495124 5.119738 2.884464 4.279244 3.758152 4.910987 0.000000 6.499093 1.430194 5.119821 2.495092 4.910893 3.758124 4.279653 2.884674 7.555952 0.000000 2.434630 7.923018 3.780686 6.523969 4.379714 5.771881 4.851663 6.137931 1.514773 8.900431 0.000000 7.923048 2.434585 6.523991 3.780684 6.137817 4.851685 5.772248 4.379913 8.900333 1.514724 10.291970 0.000000 2.699641 4.555356 2.179325 3.383003 1.085865 2.127454 3.415817 3.875073 2.571869 5.850917 4.069579 6.978814 0.000000 4.574446 2.670154 3.396332 2.162205 2.147565 1.087161 3.876741 3.405800 4.905342 4.098849 6.419742 4.905899 2.429476 0.000000 2.670216 4.574650 2.162275 3.396473 3.405697 3.876614 1.087034 2.147584 4.099053 4.905715 4.906083 6.420066 4.326637 4.963743 0.000000 4.555415 2.699821 3.383053 2.179425 3.874998 3.415790 2.127621 1.085788 5.851030 2.572222 6.978979 4.069899 4.960461 4.326656 2.429575 0.000000 1.014142 6.142742 2.081330 4.752264 3.327186 4.493875 2.592065 3.980647 2.124443 6.859972 2.543917 8.337831 3.704458 5.440495 2.396656 4.648037 0.000000 6.142589 1.014188 4.752159 2.081293 3.980500 2.592100 4.494130 3.327369 6.859647 2.124356 8.337589 2.543978 4.647817 2.396463 5.440640 3.704657 6.785846 0.000000 2.083693 6.494272 2.816813 5.171698 2.883304 4.209322 4.118404 5.135004 1.096466 7.623450 2.130504 8.906820 2.383788 4.704013 4.580158 6.115849 2.839352 6.762353 0.000000 2.084681 6.467238 2.799783 5.145721 2.847590 4.174609 4.109535 5.119500 1.096490 7.601656 2.125811 8.874510 2.337359 4.664153 4.581804 6.105103 2.855041 6.731703 1.775790 0.000000 6.495218 2.083631 5.172757 2.816921 5.136051 4.119224 4.210134 2.883290 7.624222 1.096526 8.907618 2.130369 6.117079 4.580979 4.704552 2.382966 6.763669 2.838932 7.636383 7.824565 0.000000 6.466644 2.084551 5.144944 2.799656 5.118378 4.108720 4.174606 2.847920 7.601110 1.096501 8.874127 2.125865 6.103819 4.580735 4.664377 2.338756 6.731191 2.855398 7.823274 7.603496 1.775776 0.000000 3.379198 8.646682 4.628049 7.274582 4.987166 6.373424 5.806492 7.033293 2.157718 9.712804 1.094413 11.054815 4.458883 6.882965 5.948961 7.928982 3.618780 8.965116 2.459096 2.453519 9.763053 9.733163 0.000000 2.713068 8.195991 4.057983 6.798012 4.805604 6.161570 4.971142 6.291777 2.164356 9.092245 1.095262 10.508721 4.615409 6.871738 4.887630 7.056670 2.576990 8.671251 3.054071 2.482404 9.145269 8.933241 1.773921 0.000000 2.714207 8.222386 4.073254 6.822438 4.830682 6.189590 4.982304 6.308855 2.164280 9.115608 1.095315 10.541342 4.642332 6.903312 4.889329 7.070439 2.560520 8.700162 2.487636 3.050645 8.990544 9.125355 1.773816 1.769118 0.000000 8.195526 2.713077 6.797456 4.058015 6.290881 4.970585 6.161814 4.806074 9.091668 2.164349 10.508306 1.095271 7.055483 4.886595 6.872117 4.616462 8.670900 2.577471 9.143990 8.933130 3.054017 2.482605 11.223274 10.681819 10.863521 0.000000 8.222794 2.714091 6.822945 4.073188 6.309420 4.982832 6.190072 4.830663 9.115796 2.164204 10.541573 1.095334 7.071129 4.889841 6.903586 4.641999 8.700882 2.560039 8.990043 9.126019 2.487492 3.050668 11.254194 10.864146 10.756113 1.768998 0.000000 8.646875 3.379234 7.274746 4.628144 7.033288 5.806599 6.373907 4.987443 9.712890 2.157824 11.055008 1.094474 7.928938 5.948869 6.883433 4.459296 8.965545 3.618907 9.762469 9.733672 2.459047 2.453702 11.869840 11.223875 11.254195 1.773997 1.773920 0.000000 4.1533728 0.3318446 0.3096890 -9.91305 -9.88399 -9.88398 -9.87645 -9.87643 -9.87465 -9.87462 -0.83976 -0.83447 -0.75105 -0.69464 -0.67138 -0.66151 -0.62054 -0.57564 -0.55602 -0.53710 -0.50899 -0.47116 -0.45151 -0.42965 -0.41158 -0.41085 -0.41080 -0.38211 -0.36793 -0.35427 -0.35319 -0.33448 -0.33139 -0.32174 -0.32013 -0.31357 -0.30781 -0.30158 -0.28537 -0.25639 -0.20599 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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 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 -13.98161 -13.98160 -9.91455 -9.91455 -9.91309 -9.91305 -9.88399 -9.88398 -9.87645 -9.87643 -9.87465 -9.87462 -0.83976 -0.83447 -0.75105 -0.69464 -0.67138 -0.66151 -0.62054 -0.57564 -0.55602 -0.53710 -0.50899 -0.47116 -0.45151 -0.42965 -0.41158 -0.41085 -0.41080 -0.38211 -0.36793 -0.35427 -0.35319 -0.33448 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15901 0.83130 0.80698 0.72243 0.94271 0.95464 1.24919 0.11432 0.13542 0.51097 1.15900 0.83130 0.80699 0.72238 0.94272 0.95467 1.24919 0.11428 0.13539 0.51094 1.17434 0.81410 0.76659 0.25676 0.83763 0.94804 0.81738 -0.07325 -0.24024 0.19072 1.17434 0.81410 0.76658 0.25687 0.83762 0.94798 0.81737 -0.07324 -0.24014 0.19075 1.17427 0.81411 0.74615 0.51393 0.93186 0.92110 0.80761 0.04966 0.13464 0.27931 1.17427 0.81408 0.74272 0.53908 0.92473 0.92234 0.80852 0.14091 0.13400 0.26946 1.17427 0.81408 0.74272 0.53909 0.92466 0.92237 0.80850 0.14096 0.13401 0.26950 1.17427 0.81411 0.74615 0.51406 0.93180 0.92105 0.80754 0.04971 0.13468 0.27938 1.17423 0.81434 0.73373 0.58673 0.84495 0.86979 0.95617 0.03889 0.10876 0.19799 1.17423 0.81434 0.73373 0.58669 0.84498 0.86985 0.95616 0.03886 0.10875 0.19800 1.17419 0.81431 0.72390 0.68876 0.88454 0.91897 0.92947 0.14848 0.23172 0.22263 1.17419 0.81431 0.72390 0.68876 0.88454 0.91895 0.92947 0.14849 0.23173 0.22261 0.52215 0.23589 0.52110 0.26271 0.52115 0.26259 0.52218 0.23583 0.50270 0.21200 0.50268 0.21203 0.52121 0.27148 0.52116 0.27247 0.52120 0.27160 0.52114 0.27242 0.51362 0.26057 0.51409 0.26440 0.51429 0.26572 0.51409 0.26438 0.51429 0.26577 0.51359 0.26061 -0.0005 0.0007 0.0038 0.0039 -56.4630 -65.8842 -78.9702 2.1786 0.0062 0.0057 10.6428 1.2216 -11.8644 2.1786 0.0062 0.0057 -0.0059 -0.0046 0.0951 -0.0020 0.0036 0.0848 -0.0033 0.0007 0.1399 0.2118 -4054.6459 -375.8050 -110.7569 -6.6868 0.0297 30.0307 0.0018 0.0074 0.0021 -730.3239 -748.5456 -94.5055 0.0774 0.0431 3.3256 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s9;s10;s5;s6;s7;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.695915 0.000000 1.404457 4.291516 0.000000 4.291513 1.404459 2.887168 0.000000 2.475201 3.751610 1.425760 2.472760 0.000000 3.759045 2.455607 2.465760 1.423584 1.408854 0.000000 2.455608 3.759045 1.423584 2.465756 2.435832 2.806665 0.000000 3.751607 2.475206 2.472758 1.425758 2.821154 2.435832 1.408850 0.000000 1.460581 6.630134 2.528419 5.257873 2.973905 4.382600 3.821229 5.000562 0.000000 6.630134 1.460579 5.257875 2.528419 5.000564 3.821227 4.382601 2.973910 7.729196 0.000000 2.468275 8.059499 3.815867 6.665839 4.485779 5.889612 4.906896 6.219625 1.538890 9.073480 0.000000 8.059494 2.468276 6.665836 3.815867 6.219626 4.906894 5.889606 4.485778 9.073474 1.538890 10.471385 0.000000 2.732133 4.616148 2.191716 3.451938 1.094771 2.161667 3.437660 3.915679 2.646168 5.951448 4.174932 7.067407 0.000000 4.638959 2.686883 3.452543 2.182974 2.166622 1.098473 3.905072 3.435514 5.019092 4.146869 6.556672 4.934984 2.470764 0.000000 2.686882 4.638963 2.182973 3.452542 3.435515 3.905074 1.098475 2.166622 4.146870 5.019098 4.934981 6.556670 4.354824 5.003510 0.000000 4.616146 2.732138 3.451937 2.191715 3.915679 3.437660 2.161663 1.094771 5.951447 2.646175 7.067406 4.174933 5.010310 4.354825 2.470764 0.000000 1.018428 6.234627 2.087625 4.847230 3.377818 4.551646 2.628147 4.031838 2.137010 6.999255 2.541377 8.488487 3.741348 5.508445 2.420852 4.715909 0.000000 6.234622 1.018428 4.847228 2.087624 4.031840 2.628147 4.551639 3.377813 6.999252 2.137004 8.488492 2.541398 4.715912 2.420859 5.508440 3.741341 6.882707 0.000000 2.125199 6.624825 2.855490 5.309372 2.961160 4.306483 4.191192 5.232786 1.113604 7.798807 2.177611 9.074947 2.438282 4.807003 4.645780 6.226657 2.874108 6.897380 0.000000 2.122762 6.603725 2.843334 5.290039 2.940626 4.284435 4.181590 5.218970 1.113229 7.779230 2.177273 9.049445 2.416147 4.782854 4.641704 6.214942 2.884508 6.877038 1.783234 0.000000 6.625230 2.125298 5.309773 2.855758 5.233071 4.191389 4.306961 2.961639 7.799177 1.113622 9.075270 2.177617 6.226907 4.645873 4.807519 2.438837 6.897999 2.873623 7.820677 8.005105 0.000000 6.603332 2.122665 5.289652 2.843072 5.218698 4.181396 4.283968 2.940163 7.778872 1.113212 9.049144 2.177263 6.214703 4.641616 4.782357 2.415609 6.876434 2.884970 8.004393 7.786643 1.783232 0.000000 3.424416 8.811575 4.681299 7.443270 5.116524 6.520602 5.879582 7.137907 2.185832 9.911656 1.103870 11.258502 4.591572 7.053428 5.992973 8.038553 3.626996 9.147711 2.506400 2.508150 9.957223 9.932577 0.000000 2.746491 8.323540 4.091091 6.931204 4.908817 6.273198 5.019834 6.363819 2.192744 9.255076 1.105976 10.682460 4.719433 7.003198 4.907748 7.134442 2.575568 8.814264 3.105210 2.537103 9.299371 9.097020 1.787476 0.000000 2.746644 8.339617 4.098342 6.945183 4.921162 6.288246 5.025800 6.373504 2.193164 9.270370 1.106129 10.703206 4.731696 7.020249 4.908713 7.142591 2.560558 8.829920 2.539466 3.105246 9.138545 9.283686 1.786928 1.794246 0.000000 8.323229 2.746450 6.930915 4.090930 6.363622 5.019708 6.272870 4.908534 9.254785 2.192732 10.682212 1.105971 7.134268 4.907721 7.002838 4.719136 8.813783 2.576193 9.298780 9.097030 3.105209 2.537059 11.421783 10.851105 11.021074 0.000000 8.339916 2.746692 6.945468 4.098508 6.373705 5.025927 6.288563 4.921445 9.270649 2.193177 10.703454 1.106135 7.142770 4.908753 7.020602 4.731993 8.830388 2.559997 9.138514 9.284256 2.539508 3.105245 11.442024 11.021557 10.897552 1.794247 0.000000 8.811567 3.424415 7.443265 4.681296 7.137905 5.879578 6.520594 5.116520 9.911648 2.185830 11.258499 1.103870 8.038552 5.992975 7.053421 4.591569 9.147701 3.627008 9.956915 9.932859 2.506358 2.508179 12.095239 11.422015 11.441785 1.787492 1.786912 0.000000 4.0822048 0.3196440 0.2986988 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= 148 148 148 148 148 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= 5460 NPrTT= 27328 LenC2= 4939 LenP2D= 16608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.45D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.202066516010 -499.302816517523 -0.100750001513 -499.469682060209 -0.166865542685 -499.468935867153 0.000746193055 -499.470856531659 -0.001920664506 -499.470892655156 -0.000036123497 -499.470896674260 -0.000004019104 -499.470709618376 0.000187055884 -499.470709720183 -0.000000101808 -499.470709746691 -0.000000026507 -499.470709777221 -0.000000030530 -499.470709783811 -0.000000006590 -499.470709783900 -0.000000000090 -499.470709783936 -0.000000000035 -499.470709783942 -0.000000000007 -499.470709784 15 4.975718977930e+02 -2.498209223580e+03 8.325736856049e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77542930e-04 2.68811904e-04 1.48978979e-03 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016032660 -0.012179573 -0.000634577 -0.016112242 0.012312625 -0.000561935 -0.037151994 -0.007010175 0.000309154 0.037092292 0.006806543 0.000191387 0.006168000 0.019108390 0.000078459 -0.007570742 0.008621130 -0.000060893 0.007801275 -0.008475426 -0.000061648 -0.006290383 -0.018943662 0.000046710 -0.006735815 0.002652567 -0.000226449 0.006762434 -0.002786519 -0.000165396 -0.005977334 -0.003904454 0.000139134 0.006021877 0.003932283 0.000129564 -0.005920388 0.001707740 0.000022203 0.003445767 0.005922844 -0.000002144 -0.003484882 -0.005994921 0.000001030 0.005951173 -0.001753819 0.000031314 -0.002888079 -0.002848403 0.000019610 0.002880337 0.002813277 0.000014486 0.001770695 0.009084790 0.006978118 0.002547412 0.008922786 -0.006491523 -0.001751699 -0.009090046 0.006948954 -0.002558014 -0.008900884 -0.006495231 -0.004569110 0.003736913 0.000059079 -0.001625712 -0.003386609 -0.006229043 -0.002052318 -0.003705890 0.006065096 0.001619485 0.003381908 -0.006232666 0.002062718 0.003683090 0.006072070 0.004532587 -0.003706504 0.000055135 0.037151994 0.008421048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.478951161912 -499.478976049077 -0.000024887165 -499.478975746042 0.000000303035 -499.478976603482 -0.000000857440 -499.478976615899 -0.000000012417 -499.478976618593 -0.000000002693 -499.478976618684 -0.000000000091 -499.478976618699 -0.000000000015 -499.478976618711 -0.000000000013 -499.478976619 9 4.968115931771e+02 -2.477255425058e+03 8.225670105527e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 4160749568 MDV= 4093048517 LenX= 4093048517 LenY= 4093024972 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 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-4129.2172 -386.8379 -112.6403 -5.0492 0.1226 29.2765 -0.0107 0.0706 -0.0394 -756.4663 -777.2158 -96.2089 0.0529 0.0451 3.5906 0 -499.4789766 4.292E-9 8.772E-5 9.5984961,0.1303147,-9.7288107,1.6894958,0.004963,0.005341 C01 [X(C10H16N2)] -0.0000338 -0.0000159 0.0063339 @ 0.000135761 -0.000109650 -0.000079335 -0.000136977 0.000109338 -0.000084089 0.000080010 -0.000046419 0.000063910 -0.000078880 0.000048273 0.000064195 -0.000136068 -0.000049179 0.000002516 0.000044599 0.000064709 -0.000004696 -0.000048542 -0.000066341 -0.000006929 0.000139085 0.000048370 0.000002711 -0.000238505 0.000331963 0.000032863 0.000239567 -0.000333630 0.000037664 0.000143982 0.000072910 0.000016729 -0.000143977 -0.000072916 0.000015884 0.000038826 0.000014439 -0.000007360 -0.000020414 -0.000046602 -0.000002064 0.000021077 0.000047265 -0.000002942 -0.000039052 -0.000014011 -0.000007028 -0.000031167 -0.000007249 0.000005285 0.000031210 0.000007710 0.000004184 0.000001557 -0.000091527 -0.000079350 -0.000027919 -0.000102908 0.000057987 -0.000002562 0.000091208 -0.000080010 0.000028225 0.000103915 0.000057377 0.000051397 -0.000088508 -0.000004763 -0.000032367 0.000005215 0.000037873 -0.000025810 0.000001563 -0.000037072 0.000031946 -0.000005293 0.000037953 0.000026234 -0.000001139 -0.000037103 -0.000051233 0.000088495 -0.000004390 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s9;s10;s5;s6;s7;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000018165 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s9;s10;s5;s6;s7;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25230.inp" -scrdir="/scratch/" chk=000018165-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018165 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000334 0.000088 0.048437 0.016196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.533569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 658.3978537590 152 352 152 45 45 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s9;s10;s5;s6;s7;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.695916 0.000000 1.404457 4.291517 0.000000 4.291514 1.404459 2.887168 0.000000 2.475202 3.751610 1.425760 2.472760 0.000000 3.759045 2.455607 2.465760 1.423585 1.408853 0.000000 2.455608 3.759045 1.423584 2.465757 2.435832 2.806666 0.000000 3.751608 2.475205 2.472758 1.425758 2.821153 2.435832 1.408850 0.000000 1.460581 6.630134 2.528418 5.257873 2.973905 4.382600 3.821229 5.000561 0.000000 6.630135 1.460578 5.257876 2.528418 5.000563 3.821227 4.382602 2.973910 7.729196 0.000000 2.468275 8.059500 3.815867 6.665839 4.485779 5.889612 4.906896 6.219625 1.538890 9.073480 0.000000 8.059495 2.468276 6.665837 3.815867 6.219626 4.906895 5.889607 4.485778 9.073474 1.538890 10.471386 0.000000 2.732133 4.616149 2.191715 3.451939 1.094771 2.161666 3.437660 3.915678 2.646168 5.951447 4.174933 7.067407 0.000000 4.638959 2.686883 3.452543 2.182975 2.166622 1.098473 3.905072 3.435514 5.019092 4.146868 6.556673 4.934984 2.470764 0.000000 2.686883 4.638963 2.182973 3.452542 3.435515 3.905074 1.098475 2.166622 4.146871 5.019097 4.934982 6.556670 4.354824 5.003510 0.000000 4.616147 2.732137 3.451937 2.191714 3.915679 3.437660 2.161664 1.094772 5.951446 2.646175 7.067407 4.174932 5.010310 4.354824 2.470763 0.000000 1.018429 6.234627 2.087625 4.847230 3.377818 4.551646 2.628147 4.031838 2.137011 6.999255 2.541377 8.488487 3.741348 5.508445 2.420852 4.715909 0.000000 6.234623 1.018428 4.847229 2.087624 4.031840 2.628147 4.551640 3.377813 6.999252 2.137003 8.488493 2.541398 4.715912 2.420859 5.508439 3.741340 6.882707 0.000000 2.125198 6.624825 2.855489 5.309371 2.961160 4.306482 4.191191 5.232785 1.113604 7.798807 2.177611 9.074947 2.438283 4.807003 4.645780 6.226656 2.874108 6.897379 0.000000 2.122762 6.603725 2.843334 5.290039 2.940626 4.284434 4.181590 5.218970 1.113228 7.779229 2.177274 9.049446 2.416147 4.782854 4.641704 6.214942 2.884508 6.877038 1.783234 0.000000 6.625231 2.125298 5.309773 2.855758 5.233071 4.191390 4.306961 2.961639 7.799176 1.113622 9.075270 2.177617 6.226907 4.645872 4.807519 2.438836 6.897999 2.873623 7.820677 8.005105 0.000000 6.603333 2.122665 5.289652 2.843071 5.218697 4.181396 4.283968 2.940163 7.778872 1.113212 9.049144 2.177263 6.214703 4.641615 4.782356 2.415609 6.876434 2.884969 8.004392 7.786642 1.783232 0.000000 3.424415 8.811575 4.681298 7.443270 5.116524 6.520602 5.879581 7.137906 2.185832 9.911655 1.103870 11.258502 4.591572 7.053428 5.992974 8.038553 3.626996 9.147711 2.506401 2.508150 9.957223 9.932577 0.000000 2.746490 8.323540 4.091090 6.931204 4.908818 6.273198 5.019833 6.363819 2.192744 9.255075 1.105976 10.682460 4.719433 7.003198 4.907748 7.134441 2.575568 8.814263 3.105210 2.537103 9.299371 9.097020 1.787476 0.000000 2.746644 8.339617 4.098342 6.945183 4.921162 6.288246 5.025800 6.373504 2.193164 9.270370 1.106129 10.703206 4.731696 7.020249 4.908714 7.142591 2.560558 8.829920 2.539466 3.105246 9.138545 9.283686 1.786929 1.794246 0.000000 8.323230 2.746450 6.930915 4.090930 6.363622 5.019709 6.272870 4.908534 9.254785 2.192731 10.682212 1.105971 7.134268 4.907721 7.002838 4.719136 8.813783 2.576193 9.298779 9.097029 3.105209 2.537059 11.421783 10.851105 11.021074 0.000000 8.339916 2.746692 6.945468 4.098507 6.373704 5.025927 6.288563 4.921445 9.270648 2.193177 10.703454 1.106135 7.142769 4.908752 7.020601 4.731993 8.830388 2.559996 9.138513 9.284256 2.539508 3.105245 11.442023 11.021556 10.897552 1.794247 0.000000 8.811567 3.424415 7.443265 4.681296 7.137904 5.879579 6.520594 5.116520 9.911648 2.185830 11.258499 1.103870 8.038552 5.992974 7.053421 4.591568 9.147701 3.627008 9.956914 9.932859 2.506358 2.508179 12.095239 11.422015 11.441785 1.787492 1.786912 0.000000 C10H16N2 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 0 148.12040000000002 AuxInfo=1/0/N:11,12,9,10,5,7,6,8,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:28NNC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s3;s4s7;s1;s2;s9;s10;s5;s6;s7;s8;s1;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.0822055 0.3196440 0.2986987 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= 5460 NPrTT= 27328 LenC2= 4939 LenP2D= 16608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.45D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -499.230560587685 -499.321990976281 -0.091430388596 -499.478016018314 -0.156025042033 -499.477779062738 0.000236955577 -499.479070038973 -0.001290976236 -499.479094473069 -0.000024434095 -499.479098987537 -0.000004514468 -499.478976528427 0.000122459109 -499.478976657082 -0.000000128654 -499.478976680656 -0.000000023575 -499.478976699288 -0.000000018632 -499.478976700750 -0.000000001462 -499.478976700772 -0.000000000021 -499.478976700791 -0.000000000019 -499.478976700786 0.000000000005 -499.478976701 15 4.968115930320e+02 -2.477255440011e+03 8.225670165192e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409948. 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= 11628 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= 5.53D-15 1.15D-09 XBig12= 3.76D+02 1.55D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 1.22D+02 2.88D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 3.98D-01 7.30D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 3.82D-04 2.39D-03. 44 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 1.55D-08 1.65D-05. 4 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 3.23D-13 8.17D-08. 2 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.69D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 386 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.084 -0.661 117.778 0.005 -0.001 71.055 320.807 -6.787 241.905 0.010 -0.003 110.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT964.900S 2017-04-27T14:21:40.000+02:00 -13.98745 -13.98745 -9.92379 -9.92379 -9.91836 -9.91833 -9.89111 -9.89111 -9.88025 -9.88023 -9.87912 -9.87910 -0.83425 -0.83010 -0.73894 -0.68950 -0.66830 -0.65286 -0.61650 -0.57189 -0.55530 -0.53425 -0.50693 -0.46368 -0.45428 -0.42622 -0.40740 -0.40574 -0.40536 -0.37817 -0.35835 -0.35348 -0.35110 -0.33090 -0.33072 -0.32342 -0.32071 -0.31706 -0.31225 -0.29918 -0.27815 -0.25670 -0.20156 -0.18825 -0.12174 -0.01459 0.02052 0.07307 0.08352 0.08923 0.09487 0.10025 0.10717 0.12344 0.13347 0.13786 0.14385 0.15392 0.16112 0.16943 0.17019 0.17035 0.18350 0.19836 0.19872 0.20100 0.20251 0.20680 0.21346 0.23296 0.26205 0.27379 0.27387 0.28059 0.28294 0.29291 0.29494 0.29664 0.29796 0.32449 0.33213 0.33343 0.34795 0.35236 0.35267 0.37916 0.39729 0.40739 0.41128 0.41179 0.41702 0.42304 0.44313 0.45555 0.46400 0.46786 0.48227 0.51459 0.51841 0.55481 0.56670 0.59393 0.63061 0.63897 0.65143 0.65833 0.67387 0.68333 0.75863 0.77982 0.78894 0.86928 0.87132 0.89446 0.90822 0.93208 0.94297 0.95116 0.98669 0.99904 1.01901 1.05350 1.06576 1.06747 1.06845 1.06994 1.08602 1.09144 1.09250 1.11184 1.12282 1.21610 1.23303 1.28405 1.28951 1.33740 1.36429 1.47832 1.48961 1.57744 22.30707 22.53416 22.53583 22.58619 22.60318 22.63278 22.63316 22.65866 22.73947 22.80204 31.54603 31.58143 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 C C C C C C C C C C H H H H H H H H H H H H H H H H -0.429098 -0.429093 0.473804 0.473804 -0.361449 -0.440462 -0.440462 -0.361445 -0.313512 -0.313515 -0.727111 -0.727103 0.230118 0.204421 0.204418 0.230116 0.286574 0.286569 0.205768 0.206134 0.205746 0.206153 0.225021 0.220505 0.219289 0.220553 0.219238 0.225019 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.142524 -0.142524 0.473804 0.473804 -0.131331 -0.236042 -0.236044 -0.131329 0.098390 0.098384 -0.062296 -0.062292 0.00000 3.43064860e-05 -1.39301464e-05 -6.33283649e-03 2.04084100e+02 -6.60965002e-01 1.17778113e+02 4.98419516e-03 -9.46116429e-04 7.10547161e+01 -71.5873 -59.7814 -10.3661 -10.0296 -0.0011 -0.0005 -0.0004 9.2518 30.4778 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 -70.6478 -59.7811 30.4771 58.7259 96.8714 152.5745 164.4387 184.3615 190.4930 258.4833 259.0096 266.6937 338.3317 352.9397 406.9298 421.0002 434.9327 509.3756 595.2493 637.9854 705.4435 776.2358 784.8847 796.9739 818.1851 819.0712 831.3684 900.7707 918.3330 929.2148 934.4025 990.4086 1067.9273 1069.5292 1116.1779 1148.1838 1148.3007 1165.1056 1176.2358 1194.2527 1258.7595 1258.8001 1272.0865 1292.6580 1328.8998 1333.6385 1358.3500 1371.2432 1391.0866 1391.5866 1425.0359 1453.8687 1474.5677 1474.5771 1480.3800 1484.2920 1492.4450 1504.6238 1507.6853 1533.8134 1584.5757 1656.4642 2909.3005 2910.6813 2939.7782 2939.8608 2980.0769 2980.1920 3072.7727 3072.8215 3089.9220 3089.9540 3104.5099 3105.8057 3149.5209 3153.7991 3579.7042 3580.5105 1.8791 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