Gaussian 09 GINC-KIMIK2158 CBGUSER 000160463 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11979999999994 0 1 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19403.inp" -scrdir="/scratch/" chk=000160463.chk nprocshared=12 mem=21GB #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 000160463 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 25 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22 1.3635 0.9726 1.3767 1.3691 1.0107 1.459 1.0191 1.0192 1.423 1.4767 1.3758 1.3965 1.4091 1.54 1.0983 1.0977 1.3994 1.0811 1.096 1.0964 1.3996 1.0863 1.3978 1.0853 1.3935 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 10 10 13 1 1 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 13 22 22 11 12 12 108.9607 110.1839 124.8661 124.95 109.3639 109.5978 106.3171 126.5456 107.7165 125.7379 107.0683 134.1634 118.7683 112.9596 109.4826 109.6716 109.1508 109.4865 105.8405 107.1078 130.2304 122.6618 107.9236 120.4594 131.617 111.9039 108.8825 109.0121 109.8762 109.9598 107.0771 119.199 120.9761 119.8248 117.5548 121.1719 121.2732 120.784 118.7487 120.4672 119.3852 119.5827 121.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 10 10 22 22 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 11 179.9882 0.027 0.0056 179.996 179.9919 -0.0177 0.0089 179.9731 -179.9774 -0.0132 176.3504 -61.9942 54.5009 60.1673 -178.1773 -61.6823 179.9837 -0.0323 0.0228 -179.9932 90.0452 -148.0983 -32.3794 -90.0008 31.8558 147.5747 -0.0195 -179.9782 -179.9807 0.0605 -0.0173 179.9914 179.9958 0.0045 -179.9837 -0.0746 -0.0011 179.908 -178.7571 60.1609 -57.4531 59.1999 -61.8821 -179.4961 -56.2291 -177.3112 65.0748 -179.9885 0.0141 0.0006 -179.9968 -0.0074 179.9746 -179.9176 0.0644 -179.9699 -0.0093 0.0275 179.9881 179.9734 0.0129 -0.0082 -179.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4889 LenP2D= 16990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.90D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00229 0.00281 0.01516 0.01937 0.01957 0.02017 0.02038 0.02051 0.02093 0.02107 0.02128 0.02139 0.02143 0.02156 0.02173 0.02450 0.03539 0.04115 0.04610 0.05529 0.05704 0.09177 0.09701 0.12683 0.13125 0.15331 0.15969 0.16000 0.16003 0.16015 0.16078 0.16262 0.17020 0.21528 0.22018 0.22326 0.22812 0.23828 0.24206 0.24792 0.25036 0.26943 0.29029 0.33858 0.33949 0.34108 0.34236 0.35112 0.35179 0.35306 0.35391 0.35963 0.36344 0.38768 0.40177 0.41563 0.43704 0.44237 0.44499 0.45373 0.45806 0.45871 0.46236 0.47796 0.49592 0.50302 0.50527 0.52949 RFO step: Lambda=-4.90273972D-08. 1 2 3 0.00131010 0.00000294 0.00000000 0.00000297 0.00000086 0.00000086 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 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 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 2.67039 1.86845 2.63953 2.66196 1.92191 2.79128 1.93578 1.93785 2.75325 2.85104 2.63322 2.72494 2.68058 2.93352 2.08824 2.09932 2.66676 2.05738 2.08942 2.11021 2.65972 2.07040 2.65935 2.06675 2.69933 2.07514 1.92550 1.90573 2.18911 2.18824 1.99958 1.98796 1.95176 2.21669 1.85592 2.21047 1.87902 2.33686 2.06726 1.97850 1.93524 1.91786 1.87743 1.89131 1.85895 1.86739 2.27048 2.14530 1.91670 2.11154 2.25493 1.92271 1.88959 1.99257 1.89540 1.89921 1.86136 2.08545 2.10606 2.09166 2.03876 2.15413 2.09030 2.10250 2.09526 2.08542 2.03348 2.12261 2.12710 -3.13676 0.00463 -0.00202 3.13415 -3.12901 0.00716 0.00242 -3.13426 3.12943 -0.00726 -2.91639 -0.84610 1.22395 1.08873 -3.12417 -1.05413 -3.12621 0.02597 0.00052 -3.13049 1.25683 -2.91259 -0.86218 -1.86699 0.24678 2.29718 -0.00178 3.13438 3.12503 -0.02200 0.00091 -3.13573 3.13383 -0.00281 3.13110 -0.00705 0.00098 -3.13718 3.12842 1.06170 -0.95804 0.98242 -1.08430 -3.10404 -1.02093 -3.08764 1.17580 -3.13372 0.00650 0.00169 -3.14128 0.00180 -3.13968 3.13999 -0.00149 -3.14056 0.00122 0.00235 -3.13905 3.13879 -0.00300 -0.00291 3.13848 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 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 0.00000 -0.00002 -0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00001 -0.00003 -0.00002 0.00000 0.00006 0.00003 0.00004 -0.00001 -0.00006 0.00000 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00008 0.00000 0.00001 -0.00002 -0.00014 -0.00003 -0.00022 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00011 0.00001 0.00010 0.00000 -0.00013 0.00012 -0.00006 -0.00002 0.00008 -0.00008 0.00003 0.00005 -0.00004 0.00014 -0.00010 -0.00003 0.00001 0.00002 -0.00014 0.00011 -0.00004 -0.00001 0.00000 0.00010 -0.00002 -0.00005 0.00007 -0.00007 0.00020 -0.00013 -0.00013 -0.00002 0.00016 -0.00018 -0.00002 0.00020 -0.00011 -0.00016 0.00001 -0.00007 -0.00026 -0.00035 0.00009 0.00037 0.00037 0.00065 -0.00289 -0.00292 -0.00274 -0.00293 -0.00296 -0.00278 0.00028 0.00036 0.00016 0.00024 -0.00075 -0.00091 -0.00081 -0.00061 -0.00076 -0.00066 -0.00015 -0.00046 -0.00028 -0.00059 -0.00011 -0.00003 -0.00018 -0.00010 -0.00007 -0.00010 0.00002 -0.00001 0.00027 0.00023 0.00012 0.00039 0.00035 0.00024 0.00035 0.00032 0.00020 0.00020 0.00008 0.00010 -0.00002 0.00005 0.00000 0.00007 0.00002 -0.00008 -0.00003 0.00003 0.00008 0.00001 -0.00004 0.00006 0.00001 -0.00010 -0.00001 -0.00003 -0.00002 0.00001 -0.00013 -0.00003 -0.00005 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00010 -0.00005 0.00002 0.00003 0.00010 -0.00005 0.00004 0.00005 -0.00006 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00007 -0.00002 -0.00006 0.00003 -0.00003 -0.00001 0.00006 -0.00009 0.00002 0.00000 -0.00004 0.00013 -0.00010 0.00005 -0.00006 -0.00003 0.00005 -0.00002 0.00004 -0.00008 0.00004 0.00005 -0.00007 0.00002 0.00006 0.00000 -0.00006 -0.00010 -0.00007 -0.00004 0.00003 -0.00030 -0.00023 -0.00019 -0.00007 0.00007 0.00018 -0.00140 -0.00155 -0.00157 -0.00151 -0.00165 -0.00167 -0.00042 -0.00014 -0.00035 -0.00007 -0.00042 -0.00032 -0.00043 -0.00050 -0.00040 -0.00051 0.00033 0.00021 0.00040 0.00028 0.00024 0.00017 0.00001 -0.00006 -0.00018 -0.00016 0.00012 0.00015 -0.00064 -0.00053 -0.00043 -0.00066 -0.00056 -0.00046 -0.00062 -0.00051 -0.00042 -0.00012 0.00002 -0.00003 0.00010 -0.00010 -0.00003 -0.00012 -0.00005 0.00010 0.00006 -0.00003 -0.00007 -0.00004 0.00000 -0.00010 -0.00007 0.00028 0.00001 -0.00006 -0.00004 0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00004 -0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00007 -0.00002 0.00000 -0.00001 -0.00014 -0.00002 -0.00012 0.00001 -0.00001 0.00001 0.00016 -0.00005 0.00003 -0.00006 -0.00005 0.00011 0.00001 -0.00013 0.00012 0.00000 -0.00008 0.00008 0.00000 0.00001 -0.00001 -0.00001 0.00011 -0.00011 0.00004 -0.00008 0.00004 -0.00014 0.00006 0.00010 -0.00011 0.00005 0.00004 -0.00005 0.00000 0.00005 -0.00003 0.00012 -0.00008 -0.00008 -0.00010 0.00018 -0.00012 -0.00003 0.00015 -0.00021 -0.00023 -0.00003 -0.00004 -0.00056 -0.00058 -0.00010 0.00030 0.00044 0.00083 -0.00429 -0.00447 -0.00431 -0.00443 -0.00461 -0.00446 -0.00014 0.00022 -0.00019 0.00017 -0.00117 -0.00123 -0.00124 -0.00111 -0.00116 -0.00118 0.00018 -0.00026 0.00012 -0.00031 0.00014 0.00015 -0.00016 -0.00015 -0.00025 -0.00025 0.00014 0.00014 -0.00037 -0.00030 -0.00032 -0.00028 -0.00020 -0.00022 -0.00027 -0.00019 -0.00021 0.00008 0.00010 0.00006 0.00008 -0.00005 -0.00003 -0.00005 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00004 -0.00006 2.67066 1.86846 2.63946 2.66192 1.92191 2.79121 1.93578 1.93784 2.75326 2.85100 2.63322 2.72497 2.68055 2.93346 2.08826 2.09934 2.66675 2.05736 2.08941 2.11022 2.65979 2.07038 2.65935 2.06673 2.69919 2.07512 1.92539 1.90574 2.18911 2.18824 1.99974 1.98790 1.95179 2.21662 1.85588 2.21058 1.87903 2.33673 2.06738 1.97850 1.93517 1.91794 1.87742 1.89132 1.85894 1.86739 2.27059 2.14519 1.91674 2.11147 2.25497 1.92257 1.88965 1.99266 1.89529 1.89926 1.86141 2.08540 2.10607 2.09171 2.03872 2.15425 2.09021 2.10243 2.09516 2.08560 2.03336 2.12258 2.12724 -3.13698 0.00441 -0.00204 3.13411 -3.12957 0.00658 0.00233 -3.13396 3.12987 -0.00643 -2.92068 -0.85057 1.21963 1.08429 -3.12879 -1.05859 -3.12635 0.02619 0.00033 -3.13032 1.25566 -2.91382 -0.86343 -1.86809 0.24561 2.29601 -0.00160 3.13413 3.12515 -0.02231 0.00105 -3.13558 3.13367 -0.00296 3.13085 -0.00731 0.00112 -3.13704 3.12804 1.06140 -0.95836 0.98214 -1.08450 -3.10426 -1.02119 -3.08784 1.17559 -3.13364 0.00660 0.00175 -3.14119 0.00175 -3.13971 3.13994 -0.00152 -3.14055 0.00126 0.00234 -3.13904 3.13877 -0.00304 -0.00296 3.13842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.007786 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.912763e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 25 7 8 17 9 23 24 5 6 8 7 10 9 14 15 11 16 18 19 12 20 13 21 13 22 1.4131 0.9887 1.3968 1.4086 1.017 1.4771 1.0244 1.0255 1.457 1.5087 1.3934 1.442 1.4185 1.5523 1.105 1.1109 1.4112 1.0887 1.1057 1.1167 1.4075 1.0956 1.4073 1.0937 1.4284 1.0981 -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|-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 13 7 7 8 9 9 23 5 5 6 4 4 7 4 4 4 9 9 14 2 2 5 2 2 4 3 3 3 6 6 18 5 5 12 7 7 13 10 10 13 1 1 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 25 8 17 17 23 24 24 6 8 8 7 10 10 9 14 15 14 15 15 5 11 11 4 16 16 6 18 19 18 19 19 12 20 20 13 21 21 13 22 22 11 12 12 110.3232 109.1904 125.427 125.3768 114.5676 113.9016 111.8275 127.0067 106.3366 126.6506 107.6602 133.8921 118.4452 113.3597 110.8813 109.8853 107.5686 108.3643 106.5101 106.9938 130.089 122.9165 109.8188 120.9825 129.198 110.1632 108.2653 114.1657 108.5987 108.8166 106.6481 119.4875 120.6686 119.8436 116.8121 123.4226 119.7652 120.4646 120.0495 119.4858 116.5099 121.6164 121.8737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 8 8 17 17 7 7 17 17 23 23 23 24 24 24 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 4 14 14 14 15 15 15 2 2 5 5 5 5 20 20 7 7 21 21 10 10 22 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 5 11 5 11 4 16 4 16 6 18 19 6 18 19 7 10 7 10 9 14 15 9 14 15 2 16 2 16 2 11 2 11 12 20 12 20 3 18 19 3 18 19 3 18 19 13 21 13 21 13 22 13 22 1 12 1 12 1 11 1 -179.7233 0.2656 -0.1155 179.5735 -179.2789 0.41 0.1389 -179.5797 179.3029 -0.4157 -167.0966 -48.4778 70.1269 62.3794 -179.0018 -60.3971 -179.1187 1.4877 0.0299 -179.3636 72.0113 -166.8791 -49.3995 -106.9704 14.1392 131.6189 -0.1018 179.587 179.0508 -1.2605 0.0524 -179.6641 179.5554 -0.1612 179.399 -0.4041 0.0562 -179.7469 179.2451 60.8308 -54.8918 56.2887 -62.1256 -177.8481 -58.4947 -176.909 67.3685 -179.5491 0.3725 0.0966 -179.9819 0.1032 -179.8903 179.908 -0.0855 -179.941 0.0702 0.1345 -179.8544 179.8396 -0.1721 -0.1669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.890769 0.000000 8.593369 5.857327 0.000000 5.554771 2.219583 3.799886 0.000000 4.163915 2.230804 4.731976 1.422986 0.000000 6.711988 3.651073 2.485278 1.476745 2.590030 0.000000 3.642258 1.376657 5.903084 2.267518 1.396501 3.703178 0.000000 5.887176 1.369052 4.698994 1.375830 2.260383 2.539112 2.251682 0.000000 7.354593 4.473129 1.458989 2.515273 3.445964 1.539996 4.523470 3.399769 0.000000 3.667224 3.557485 5.047976 2.608520 1.409090 3.288744 2.414503 3.655186 3.963636 0.000000 2.384025 2.518342 7.107367 3.611845 2.453145 4.988029 1.399408 3.621672 5.740891 2.830459 0.000000 2.382705 4.121455 6.396149 3.812555 2.422522 4.667177 2.763968 4.612645 5.291014 1.399596 2.429859 0.000000 1.363533 3.722981 7.294668 4.194101 2.800421 5.356014 2.392079 4.597301 6.038675 2.428423 1.397821 1.393536 0.000000 7.547822 3.991735 2.728823 2.113963 3.409814 1.098276 4.333314 2.712862 2.165065 4.244179 5.680133 5.595876 6.189134 0.000000 6.614423 4.289662 2.711209 2.115920 2.763137 1.097710 4.052867 3.359470 2.168959 3.024433 5.187460 4.404870 5.303851 1.751951 0.000000 6.907186 2.131601 4.859120 2.244430 3.326691 2.982055 3.266251 1.081115 3.703683 4.705753 4.588011 5.693553 5.643728 2.788782 3.924081 0.000000 5.221633 1.010672 6.730515 3.192559 3.205778 4.579601 2.123065 2.116850 5.349526 4.474728 2.868231 4.863778 4.222540 4.805251 5.263619 2.498219 0.000000 7.718816 4.332150 2.089211 2.776702 3.840490 2.172656 4.652227 3.227961 1.095981 4.606619 5.912143 5.860664 6.409718 2.509368 3.075218 3.293344 5.075066 0.000000 6.770039 4.578667 2.091160 2.757692 3.248084 2.174031 4.357336 3.767112 1.096396 3.483706 5.402357 4.702045 5.521491 3.074133 2.536620 4.284194 5.481641 1.763235 0.000000 4.537296 4.408211 4.503197 2.960932 2.177417 3.130067 3.408395 4.223969 3.670822 1.086279 3.916604 2.156655 3.408320 4.118576 2.585329 5.195643 5.377284 4.512363 3.152389 0.000000 2.643142 2.852921 8.019592 4.433418 3.434850 5.872252 2.169892 4.150918 6.616506 3.915732 1.085287 3.417873 2.169516 6.475048 6.159492 4.982350 2.813887 6.664593 6.319941 5.001891 0.000000 2.629837 5.206492 6.884500 4.731319 3.402900 5.393414 3.851395 5.640551 5.922844 2.146034 3.415181 1.087446 2.158988 6.353780 4.970217 6.717884 5.948486 6.593127 5.240851 2.462909 4.318157 0.000000 9.081762 6.487495 1.019122 4.543175 5.390490 3.366222 6.519299 5.383850 2.037956 5.640934 7.671386 6.922515 7.823427 3.672869 3.632579 5.520335 7.329569 2.385954 2.341251 5.084327 8.568207 7.358486 0.000000 8.487297 6.230265 1.019222 4.054304 4.795455 2.690870 6.088470 5.144998 2.040836 4.857628 7.210206 6.184506 7.225356 3.039974 2.486106 5.443545 7.165793 2.938381 2.389403 4.132685 8.190389 6.542884 1.631283 0.000000 0.972604 5.627302 8.739858 5.990150 4.568179 7.004312 4.306944 6.501558 7.595184 3.780486 3.188340 2.385457 1.914937 7.894721 6.776292 7.554919 6.056317 8.064043 6.935498 4.472734 3.587819 2.202872 9.201334 8.533509 0.000000 1.6945694 0.4439807 0.3648544 -9.91672 -9.90594 -9.89934 -9.89389 -9.89271 -9.88612 -9.88391 -9.88359 -0.98342 -0.90788 -0.80582 -0.76811 -0.72660 -0.67504 -0.66712 -0.63853 -0.57565 -0.55566 -0.55193 -0.51031 -0.49738 -0.46233 -0.43821 -0.42352 -0.41918 -0.40552 -0.38703 -0.38190 -0.37621 -0.36932 -0.34782 -0.34494 -0.33135 -0.31576 -0.31364 -0.29387 -0.28364 -0.27069 -0.22710 -0.19473 -0.17165 -0.16099 -0.03713 0.00555 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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 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 -18.78386 -14.03321 -13.96393 -9.95478 -9.92733 -9.91672 -9.90594 -9.89934 -9.89389 -9.89271 -9.88612 -9.88391 -9.88359 -0.98342 -0.90788 -0.80582 -0.76811 -0.72660 -0.67504 -0.66712 -0.63853 -0.57565 -0.55566 -0.55193 -0.51031 -0.49738 -0.46233 -0.43821 -0.42352 -0.41918 -0.40552 -0.38703 -0.38190 -0.37621 -0.36932 -0.34782 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0.03349 0.00535 0.06048 0.06763 -0.03181 -0.00069 0.00110 0.00096 -0.00180 -0.00170 0.00077 0.00095 -0.20887 1.30630 -0.11340 -0.14636 -0.39210 -0.07670 0.01961 -0.11753 0.19819 0.01609 0.09425 -0.22266 0.18833 0.23157 -0.25748 -0.20953 0.15886 -0.22425 0.60758 -0.72298 -0.24355 -0.04339 -0.07347 -0.34199 0.36259 0.09120 0.07631 -0.46885 -0.05634 0.23341 -0.17548 -0.04072 -0.03976 0.42681 -0.17842 -0.28844 -0.17421 0.06763 0.36864 0.06210 -0.16290 0.04539 -0.11457 -0.19653 0.08879 0.18854 -0.01910 -0.43634 -0.01989 -0.09691 -0.07952 -0.01151 0.03475 -0.16299 0.27712 0.00946 0.01249 0.18610 0.43047 -0.06794 0.31357 -0.27585 -0.05774 -0.47906 0.31191 0.76581 0.25673 -0.92477 -1.36780 0.21749 0.17473 0.21998 -0.33961 -0.79652 0.37677 0.48337 -0.36434 0.65388 0.21174 -0.14547 -0.06643 0.13395 -0.05789 0.19327 0.06509 0.05235 0.47780 0.10026 0.01654 0.06258 0.01617 0.33209 0.00143 0.04729 0.03592 0.00490 -0.01119 0.02745 -0.00866 -0.05634 -0.01107 0.00639 -0.00178 -0.00311 -0.01077 1 O 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 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 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 1 O 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 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 1.13223 0.85951 0.94597 0.88108 1.08376 1.08902 1.31430 0.31780 0.27367 0.52205 1.15906 0.83117 0.82823 0.69727 0.99632 1.00073 1.15657 0.10768 0.16036 0.44490 1.15941 0.83099 0.84654 0.78717 1.03034 1.02980 1.00033 0.30865 0.29256 0.23509 1.17422 0.81395 0.74651 0.33817 0.91123 0.90002 0.83978 -0.21142 -0.12603 0.20730 1.17420 0.81379 0.74929 0.44217 0.91586 0.92386 0.83614 -0.10409 -0.07232 0.20827 1.17419 0.81416 0.72235 0.65988 0.89910 0.92298 0.88527 0.12698 0.20786 0.12811 1.17425 0.81390 0.76085 0.25988 0.94875 0.84328 0.83809 -0.09768 -0.00636 0.19116 1.17428 0.81412 0.75030 0.51582 0.82631 0.96082 0.84615 0.15688 0.16074 0.25679 1.17432 0.81425 0.73586 0.60467 0.82940 0.91018 0.89750 0.09565 0.22392 0.14972 1.17434 0.81401 0.74870 0.54716 0.92201 0.92997 0.77394 0.12997 0.12851 0.24281 1.17420 0.81415 0.73652 0.54089 0.91736 0.91651 0.84362 0.12361 0.18013 0.26249 1.17426 0.81412 0.74175 0.52741 0.91926 0.91167 0.83352 0.12920 0.13217 0.28129 1.17437 0.81403 0.77624 0.26423 0.77843 0.96154 0.83005 -0.00808 -0.13496 0.18165 0.51473 0.25512 0.51826 0.28310 0.51807 0.21050 0.49849 0.19741 0.52106 0.25222 0.52375 0.27428 0.52077 0.24653 0.51526 0.23503 0.51874 0.26731 0.51176 0.22603 0.51145 0.24000 0.49414 0.15484 0.3103 0.6033 -0.8180 1.0627 -86.4289 -54.8813 -79.8067 0.8706 4.4951 1.7301 -12.7233 18.8244 -6.1011 0.8706 4.4951 1.7301 68.6108 -21.1117 -0.7266 16.0646 39.9214 -17.0919 -4.4090 -0.2110 -4.1244 8.1875 -3379.5651 -616.5513 -165.9330 78.3978 133.6475 14.0319 19.5058 4.1679 -6.0784 -411.4047 -490.7170 -165.9073 -26.4568 -2.2197 -10.3070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.936178 0.000000 8.610043 6.014847 0.000000 5.663935 2.292807 3.841280 0.000000 4.242812 2.282016 4.718659 1.456957 0.000000 6.859791 3.756456 2.484410 1.508708 2.654253 0.000000 3.677475 1.396777 5.978046 2.340238 1.441974 3.808412 0.000000 5.957575 1.408646 4.849887 1.393439 2.281774 2.593787 2.286653 0.000000 7.292678 4.646773 1.477079 2.557976 3.371576 1.552350 4.567743 3.598438 0.000000 3.761668 3.612754 4.948313 2.645857 1.418502 3.353609 2.457642 3.686315 3.759324 0.000000 2.398443 2.545810 7.159412 3.694168 2.506461 5.103114 1.411190 3.670566 5.746222 2.885179 0.000000 2.480644 4.173690 6.295699 3.862531 2.441020 4.741851 2.798469 4.651828 5.095388 1.407462 2.478655 0.000000 1.413108 3.752230 7.264953 4.256806 2.829920 5.450792 2.400713 4.634595 5.934042 2.461699 1.407268 1.428422 0.000000 7.771834 4.102059 2.673428 2.164673 3.533451 1.105047 4.479433 2.748461 2.160210 4.394797 5.849657 5.760451 6.359593 0.000000 6.888421 4.376353 2.705838 2.156501 2.915495 1.110912 4.203579 3.358867 2.174986 3.253627 5.373548 4.632128 5.515822 1.775666 0.000000 6.988367 2.179112 5.054501 2.246007 3.351497 3.004653 3.312124 1.088717 3.981234 4.738426 4.650993 5.739503 5.693284 2.742574 3.849280 0.000000 5.267458 1.017028 6.918700 3.268101 3.266685 4.686134 2.152262 2.162749 5.564567 4.541076 2.905945 4.930942 4.265323 4.904946 5.335237 2.560029 0.000000 7.557160 4.519241 2.104281 2.804937 3.709687 2.174199 4.653389 3.480283 1.105671 4.324146 5.856516 5.572519 6.217984 2.487326 3.082416 3.700561 5.326894 0.000000 6.574964 4.721535 2.186139 2.766841 3.070306 2.185174 4.328533 3.948715 1.116677 3.097510 5.314058 4.331241 5.282806 3.081802 2.547589 4.563324 5.677947 1.782394 0.000000 4.648612 4.472401 4.338489 2.989397 2.190419 3.179417 3.461656 4.256820 3.382654 1.095608 3.980668 2.171643 3.453236 4.263064 2.845662 5.224216 5.450819 4.157044 2.637713 0.000000 2.600135 2.917259 8.123401 4.548715 3.511791 6.017363 2.210839 4.243251 6.687816 3.978485 1.093676 3.462709 2.169029 6.670695 6.350583 5.095971 2.893051 6.693296 6.307454 5.073810 0.000000 2.720998 5.270864 6.765214 4.798855 3.439118 5.486686 3.896338 5.696346 5.699631 2.175934 3.461463 1.098119 2.188695 6.545695 5.238365 6.779132 6.024246 6.265366 4.822940 2.502555 4.351193 0.000000 9.187144 6.717354 1.024369 4.646894 5.455436 3.403262 6.674838 5.592554 2.118788 5.622300 7.810535 6.904972 7.881349 3.571782 3.702614 5.762590 7.593165 2.394532 2.613576 4.996047 8.760118 7.316850 0.000000 8.677954 6.445771 1.025464 4.173859 4.913562 2.762093 6.272614 5.321035 2.112048 4.934795 7.392673 6.265283 7.359003 3.041722 2.550444 5.610704 7.395139 2.993889 2.548407 4.162681 8.407632 6.620678 1.697661 0.000000 0.988742 5.715570 8.777294 6.145899 4.690933 7.202184 4.384246 6.616735 7.541293 3.921209 3.235320 2.521979 1.986209 8.177787 7.122084 7.678926 6.139457 7.897058 6.729395 4.634789 3.570039 2.337386 9.324073 8.760096 0.000000 1.5777201 0.4433016 0.3576588 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4880 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.967067171145 -572.034457034424 -0.067389863279 -572.194157785895 -0.159700751471 -572.204430727761 -0.010272941866 -572.222543033079 -0.018112305318 -572.223779068863 -0.001236035784 -572.223828219806 -0.000049150943 -572.223838061191 -0.000009841384 -572.223886137563 -0.000048076373 -572.223886080360 0.000000057204 -572.223886335474 -0.000000255114 -572.223886369933 -0.000000034460 -572.223886376879 -0.000000006946 -572.223886376986 -0.000000000107 -572.223886377016 -0.000000000030 -572.223886377035 -0.000000000019 -572.223886377 16 5.703656891266e+02 -2.840405598566e+03 9.446077913959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182460. IVT= 92520 IEndB= 92520 NGot= 2818572288 MDV= 2747251689 LenX= 2747251689 LenY= 2747227532 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22088239e-01 2.37340583e-01 -3.21836566e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.032170198 -0.009122154 -0.006310854 0.025579788 -0.025007178 -0.008362364 -0.012574589 0.003235857 0.004649786 -0.019605855 0.004871739 0.005482278 -0.006849407 0.023182293 0.003569371 -0.012557270 0.002317456 0.000434209 0.024003452 -0.009836684 -0.005330673 -0.015255535 -0.004900374 0.001380852 0.005655305 -0.001879165 -0.000177271 -0.000933287 0.003923660 0.000766593 0.006826674 -0.008266290 -0.002256052 -0.023121132 0.016016344 0.006026021 -0.012775480 -0.018233343 -0.000945918 -0.006624897 -0.001228010 0.000701557 0.000019012 0.007277775 0.003678187 -0.005582110 -0.001289536 0.001139370 0.003138961 -0.005079396 -0.001154471 -0.000317623 -0.006231485 -0.001910947 0.015862549 0.001036174 -0.006360993 -0.004114692 0.004605689 0.001439071 0.006629198 -0.002387682 -0.001347281 0.003986546 0.006902935 0.000531395 -0.010446125 0.000132257 -0.007850143 -0.000481937 0.006481896 0.011144548 0.007368257 0.013477223 0.001063727 0.032170198 0.010067566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.238572636258 -572.238585933553 -0.000013297295 -572.238585826926 0.000000106627 -572.238586068271 -0.000000241345 -572.238586078954 -0.000000010683 -572.238586082262 -0.000000003309 -572.238586082461 -0.000000000198 -572.238586082500 -0.000000000039 -572.238586082503 -0.000000000003 -572.238586083 9 5.694074578919e+02 -2.818190245170e+03 9.341834894380e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73182460. IVT= 92520 IEndB= 92520 NGot= 2818572288 MDV= 2747251689 LenX= 2747251689 LenY= 2747227532 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= 11935 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 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 -18.782876 -14.036147 -13.965809 -9.958725 -9.935233 -9.922849 -9.912696 -9.902720 -9.899263 -9.897404 -9.894875 -9.893666 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0.957467 0.962323 0.975597 0.980016 0.986081 1.005812 1.039777 1.063159 1.077094 1.101571 1.110198 1.124466 1.178828 1.191622 1.243745 1.287128 1.311379 1.343769 1.408001 1.446605 1.474893 1.728481 22.301000 22.507276 22.565829 22.577404 22.590214 22.648607 22.679001 22.716030 22.747949 22.803348 31.470251 31.502231 41.527952 29.117144 22.045474 22.050194 15.957885 15.954357 15.955767 15.960174 15.954983 15.955250 15.954157 15.952694 15.954714 15.956971 2.578412 1.821253 1.767817 1.606549 1.611159 1.639288 1.674909 1.670198 1.494188 1.503733 1.735023 1.365695 1.479918 1.495207 1.318125 1.391708 1.389222 1.359655 1.212703 1.169957 1.456902 1.279289 1.435718 1.450214 1.440291 1.773648 1.393872 1.524011 1.511214 1.442182 1.340234 1.435040 1.582338 1.584290 1.452035 1.737868 1.616547 1.488374 1.228576 1.150433 1.363300 1.128230 1.582819 1.281264 1.454847 1.286855 1.190745 1.359134 1.569298 1.553999 1.232907 1.448114 1.288619 1.285513 1.413553 1.328413 1.488072 1.675334 1.521772 1.768942 1.509930 1.257534 1.574832 1.216618 1.537618 1.400459 1.347295 1.461936 2.051624 1.743892 2.080672 1.660486 1.749872 2.085012 1.848147 1.834505 1.824815 2.270133 2.123439 2.163069 2.158448 2.075492 2.242376 1.898344 2.058028 1.815471 2.153050 1.821052 2.041078 2.152679 2.650506 2.503703 3.312953 2.135950 2.858196 2.600372 2.592010 2.259421 2.209909 2.203812 2.601508 2.602894 2.952529 2.820065 2.979121 2.862678 3.075319 3.084333 2.892265 2.623779 2.787544 2.927864 3.053624 2.784913 2.661853 2.574209 2.740328 2.823060 2.698007 2.683964 2.743863 2.957031 2.956427 2.895720 2.990459 3.176786 3.559079 5.064117 57.409380 57.407810 57.404396 57.401857 57.409071 57.401044 57.390595 57.399009 57.391267 57.382775 80.073609 80.072554 105.845522 5.694074578919D+02 PT1414.500S Tue Sep 5 17:00:37 2017 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.419377 -0.382284 -0.520881 0.406278 0.112833 -0.540887 0.273879 -0.462198 -0.435476 -0.411415 -0.509482 -0.464649 0.362502 0.230150 0.198642 0.271431 0.304100 0.226715 0.201972 0.232703 0.249705 0.213950 0.262213 0.248554 0.351021 0.00000 -9.92285 -9.91270 -9.90272 -9.89926 -9.89740 -9.89487 -9.89367 -9.88985 -0.95897 -0.88969 -0.79081 -0.75903 -0.71877 -0.67011 -0.65884 -0.63532 -0.56731 -0.55121 -0.54367 -0.50247 -0.49448 -0.45474 -0.43600 -0.42116 -0.41524 -0.40124 -0.38529 -0.37863 -0.36785 -0.36457 -0.34396 -0.33352 -0.32892 -0.31406 -0.30970 -0.29367 -0.28292 -0.26582 -0.22690 -0.19101 -0.17163 -0.16150 -0.03787 -0.00263 0.03226 0.03921 0.05464 0.06973 0.09372 0.10387 0.11680 0.12151 0.13303 0.13816 0.14783 0.15841 0.16666 0.17583 0.18098 0.18242 0.19247 0.20466 0.21078 0.21518 0.22452 0.24462 0.26833 0.27622 0.28121 0.28729 0.29281 0.30705 0.32905 0.33568 0.34327 0.34805 0.35778 0.36238 0.37660 0.37892 0.39114 0.39345 0.40757 0.41013 0.42407 0.42641 0.43494 0.45137 0.46550 0.46884 0.47413 0.50915 0.51835 0.52396 0.53305 0.54210 0.58030 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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 -18.78288 -14.03615 -13.96581 -9.95872 -9.93523 -9.92285 -9.91270 -9.90272 -9.89926 -9.89740 -9.89487 -9.89367 -9.88985 -0.95897 -0.88969 -0.79081 -0.75903 -0.71877 -0.67011 -0.65884 -0.63532 -0.56731 -0.55121 -0.54367 -0.50247 -0.49448 -0.45474 -0.43600 -0.42116 -0.41524 -0.40124 -0.38529 -0.37863 -0.36785 -0.36457 -0.34396 -0.33352 -0.32892 -0.31406 -0.30970 -0.29367 -0.28292 -0.26582 -0.22690 -0.19101 -0.17163 -0.16150 -0.03787 -0.00263 0.03226 0.03921 0.05464 0.06973 0.09372 0.10387 0.11680 0.12151 0.13303 0.13816 0.14783 0.15841 0.16666 0.17583 0.18098 0.18242 0.19247 0.20466 0.21078 0.21518 0.22452 0.24462 0.26833 0.27622 0.28121 0.28729 0.29281 0.30705 0.32905 0.33568 0.34327 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 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 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 1.13231 0.85945 0.94795 0.90047 1.05618 1.07949 1.31693 0.33211 0.28446 0.53468 1.15912 0.83118 0.82496 0.72456 0.97996 0.98747 1.15607 0.13785 0.15773 0.45851 1.15930 0.83122 0.83174 0.76544 1.00072 1.09819 0.97741 0.29532 0.39851 0.21433 1.17430 0.81402 0.74470 0.38585 0.89469 0.89135 0.82532 -0.20154 -0.13888 0.21332 1.17428 0.81385 0.74547 0.49601 0.89495 0.91209 0.82623 -0.11074 -0.07249 0.21900 1.17426 0.81417 0.72220 0.66799 0.88709 0.90848 0.88147 0.13634 0.20895 0.12904 1.17433 0.81396 0.75956 0.30590 0.93791 0.82627 0.82701 -0.10845 -0.01441 0.19883 1.17435 0.81416 0.75075 0.52663 0.80698 0.95259 0.83696 0.15105 0.15892 0.27074 1.17438 0.81429 0.73312 0.61723 0.81869 0.89357 0.89682 0.09293 0.19768 0.15485 1.17437 0.81402 0.74900 0.55533 0.91764 0.92609 0.77007 0.12013 0.11317 0.24800 1.17424 0.81417 0.73772 0.55271 0.91299 0.91165 0.83585 0.11713 0.17114 0.26343 1.17431 0.81417 0.74112 0.53640 0.90536 0.90520 0.82563 0.09705 0.13587 0.28607 1.17447 0.81407 0.77385 0.32100 0.75501 0.94767 0.81882 -0.01521 -0.11314 0.19637 0.51163 0.25769 0.51214 0.29126 0.51483 0.21705 0.49428 0.20172 0.51627 0.26343 0.51592 0.28410 0.51611 0.25378 0.51035 0.23856 0.51377 0.27611 0.50307 0.22158 0.50331 0.23692 0.48621 0.16407 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.444024 -0.417402 -0.572173 0.396890 0.101368 -0.529983 0.279101 -0.443125 -0.393550 -0.387811 -0.491027 -0.421176 0.327083 0.230679 0.196600 0.268117 0.303995 0.220300 0.199988 0.230109 0.251087 0.210116 0.275351 0.259769 0.349717 0.00000 -1.34780174e-01 2.35718844e-01 -1.71413167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3426 0.5991 -0.4357 0.8162 -81.2487 -55.1673 -80.4939 -0.3422 2.5468 1.2819 -8.9454 17.1360 -8.1906 -0.3422 2.5468 1.2819 34.2661 -23.1460 0.3182 18.2610 47.2201 -10.9534 -6.3284 1.5853 -1.1959 3.8622 -3165.3995 -668.6897 -162.1252 48.5858 107.5526 32.1728 32.0648 20.7349 17.2524 -409.3903 -490.0109 -179.4392 -16.0463 -7.3021 -7.1709 0 -572.2385861 4.403E-9 2.505E-5 -6.6506725,12.7402,-6.0895275,-0.2544403,1.8934668,0.9530441 C01 [X(C10H12N2O1)] -0.1347802 0.2357188 -0.1714132 @ 0.000008148 0.000028623 0.000005986 -0.000003081 0.000014975 0.000014889 0.000067811 0.000011907 -0.000069561 -0.000046500 0.000010252 0.000008307 0.000031531 -0.000008102 -0.000031830 0.000034636 0.000025364 -0.000019933 -0.000007929 -0.000041894 -0.000001336 0.000026536 -0.000002989 -0.000013051 -0.000081040 0.000020853 0.000050885 -0.000053614 0.000031294 0.000018971 0.000011551 0.000024123 0.000005258 0.000055204 -0.000027328 -0.000008233 -0.000028310 0.000009633 0.000008174 -0.000002890 -0.000016061 0.000003345 -0.000012181 -0.000009536 0.000005340 0.000020463 -0.000008416 -0.000003936 0.000012598 0.000000627 -0.000012065 0.000009642 -0.000019747 0.000009342 0.000008901 -0.000007121 -0.000018972 -0.000002219 -0.000006101 0.000001327 0.000002259 0.000006673 -0.000001934 -0.000025335 0.000013384 0.000009533 -0.000002333 -0.000002489 0.000025836 -0.000023123 -0.000051034 0.000010818 -0.000000723 0.000003109 0.000002840 164.11979999999994 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000160463 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14391.inp" -scrdir="/scratch/" chk=000160463-Freq.chk nprocshared=12 mem=21GB #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 000160463 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000098 0.000033 0.014137 0.003531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.351093e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.3606774345 154 360 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.936178 0.000000 8.610044 6.014847 0.000000 5.663935 2.292807 3.841281 0.000000 4.242812 2.282016 4.718660 1.456957 0.000000 6.859792 3.756456 2.484409 1.508709 2.654254 0.000000 3.677476 1.396776 5.978046 2.340237 1.441974 3.808412 0.000000 5.957575 1.408646 4.849887 1.393439 2.281774 2.593788 2.286653 0.000000 7.292678 4.646774 1.477080 2.557976 3.371576 1.552350 4.567743 3.598439 0.000000 3.761669 3.612754 4.948313 2.645857 1.418502 3.353609 2.457643 3.686315 3.759324 0.000000 2.398444 2.545810 7.159413 3.694168 2.506460 5.103114 1.411191 3.670566 5.746222 2.885179 0.000000 2.480645 4.173690 6.295698 3.862530 2.441019 4.741851 2.798469 4.651828 5.095387 1.407462 2.478655 0.000000 1.413108 3.752231 7.264954 4.256806 2.829920 5.450792 2.400714 4.634596 5.934043 2.461699 1.407268 1.428422 0.000000 7.771835 4.102059 2.673428 2.164674 3.533451 1.105046 4.479433 2.748462 2.160210 4.394797 5.849658 5.760451 6.359594 0.000000 6.888421 4.376353 2.705839 2.156500 2.915494 1.110911 4.203578 3.358867 2.174986 3.253627 5.373548 4.632127 5.515822 1.775666 0.000000 6.988367 2.179112 5.054501 2.246007 3.351498 3.004653 3.312123 1.088717 3.981235 4.738426 4.650993 5.739503 5.693284 2.742575 3.849280 0.000000 5.267458 1.017028 6.918700 3.268100 3.266685 4.686134 2.152261 2.162749 5.564567 4.541076 2.905944 4.930942 4.265323 4.904946 5.335237 2.560029 0.000000 7.557160 4.519241 2.104281 2.804937 3.709688 2.174199 4.653389 3.480283 1.105672 4.324146 5.856517 5.572519 6.217984 2.487327 3.082416 3.700561 5.326894 0.000000 6.574965 4.721535 2.186139 2.766840 3.070306 2.185174 4.328533 3.948715 1.116676 3.097510 5.314059 4.331241 5.282806 3.081802 2.547589 4.563324 5.677947 1.782394 0.000000 4.648612 4.472401 4.338490 2.989397 2.190418 3.179417 3.461656 4.256820 3.382653 1.095607 3.980668 2.171643 3.453236 4.263064 2.845661 5.224216 5.450818 4.157044 2.637713 0.000000 2.600136 2.917258 8.123401 4.548714 3.511791 6.017363 2.210839 4.243251 6.687816 3.978485 1.093675 3.462709 2.169030 6.670695 6.350583 5.095971 2.893050 6.693296 6.307454 5.073809 0.000000 2.720999 5.270864 6.765214 4.798855 3.439118 5.486686 3.896339 5.696346 5.699631 2.175934 3.461464 1.098119 2.188696 6.545696 5.238365 6.779132 6.024246 6.265366 4.822940 2.502555 4.351194 0.000000 9.187144 6.717354 1.024368 4.646894 5.455436 3.403262 6.674837 5.592554 2.118788 5.622300 7.810535 6.904971 7.881349 3.571782 3.702614 5.762590 7.593165 2.394532 2.613575 4.996047 8.760118 7.316849 0.000000 8.677954 6.445771 1.025464 4.173859 4.913562 2.762093 6.272614 5.321036 2.112047 4.934795 7.392673 6.265282 7.359003 3.041722 2.550445 5.610704 7.395139 2.993889 2.548407 4.162681 8.407632 6.620677 1.697661 0.000000 0.988742 5.715570 8.777294 6.145899 4.690933 7.202185 4.384247 6.616736 7.541293 3.921209 3.235321 2.521980 1.986209 8.177788 7.122084 7.678926 6.139457 7.897058 6.729396 4.634789 3.570040 2.337387 9.324073 8.760096 0.000000 C10H12N2O 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 0 164.11979999999994 AuxInfo=1/0/N:12,10,6,9,11,8,4,13,5,7,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:25ONNC3C3CC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s4;s3s6;s5;s7;s10;s1s11s12;s6;s6;s8;s2;s9;s9;s10;s11;s12;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5777198 0.4433016 0.3576588 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= 5253 NPrTT= 26874 LenC2= 4880 LenP2D= 16889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.49D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -572.002769291098 -572.059765149733 -0.056995858635 -572.207364184210 -0.147599034477 -572.216445982495 -0.009081798285 -572.237198377452 -0.020752394957 -572.238582424049 -0.001384046597 -572.238629260828 -0.000046836779 -572.238639757829 -0.000010497001 -572.238635914420 0.000003843410 -572.238635708718 0.000000205702 -572.238636108217 -0.000000399499 -572.238636134149 -0.000000025932 -572.238636140109 -0.000000005961 -572.238636140246 -0.000000000137 -572.238636140304 -0.000000000058 -572.238636140299 0.000000000005 -572.238636140 16 5.694072233706e+02 -2.818189779443e+03 9.341832424972e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182716. IVT= 92776 IEndB= 92776 NGot= 2818572288 MDV= 2747251433 LenX= 2747251433 LenY= 2747227276 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 3.32D+02 1.11D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 8.46D+01 1.29D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 5.93D-01 8.57D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.97D-04 1.60D-03. 45 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 2.16D-08 1.43D-05. 6 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.05D-12 3.46D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 9.48D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 353 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.706 -14.082 138.673 7.108 6.872 67.515 301.453 -39.159 300.940 21.218 24.029 106.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.800S Tue Sep 5 17:01:56 2017 -18.78287 -14.03615 -13.96581 -9.95873 -9.93524 -9.92285 -9.91270 -9.90273 -9.89927 -9.89741 -9.89488 -9.89367 -9.88986 -0.95897 -0.88969 -0.79081 -0.75904 -0.71877 -0.67011 -0.65884 -0.63532 -0.56731 -0.55121 -0.54367 -0.50248 -0.49448 -0.45474 -0.43600 -0.42116 -0.41524 -0.40125 -0.38529 -0.37863 -0.36785 -0.36457 -0.34396 -0.33352 -0.32892 -0.31407 -0.30970 -0.29367 -0.28292 -0.26582 -0.22690 -0.19101 -0.17163 -0.16150 -0.03788 -0.00263 0.03226 0.03921 0.05465 0.06972 0.09370 0.10386 0.11680 0.12151 0.13302 0.13816 0.14783 0.15841 0.16665 0.17582 0.18097 0.18241 0.19247 0.20466 0.21077 0.21518 0.22453 0.24461 0.26832 0.27619 0.28120 0.28727 0.29280 0.30705 0.32904 0.33567 0.34325 0.34804 0.35778 0.36237 0.37660 0.37891 0.39111 0.39344 0.40757 0.41010 0.42405 0.42641 0.43493 0.45137 0.46549 0.46884 0.47413 0.50917 0.51836 0.52396 0.53303 0.54211 0.58030 0.58285 0.60195 0.62436 0.63257 0.65372 0.68891 0.70816 0.71223 0.73722 0.75166 0.77834 0.79806 0.83380 0.83820 0.89709 0.91197 0.92603 0.95746 0.96232 0.97560 0.98002 0.98608 1.00581 1.03977 1.06316 1.07708 1.10156 1.11017 1.12445 1.17884 1.19161 1.24374 1.28714 1.31136 1.34377 1.40800 1.44660 1.47489 1.72848 22.30099 22.50727 22.56582 22.57741 22.59021 22.64860 22.67900 22.71603 22.74794 22.80334 31.47025 31.50223 41.52795 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 O N N C C C C C C C C C C H H H H H H H H H H H H -0.444019 -0.417427 -0.572169 0.396854 0.101314 -0.529907 0.279150 -0.443166 -0.393634 -0.387743 -0.491118 -0.421139 0.327090 0.230665 0.196608 0.268130 0.303997 0.220322 0.200023 0.230119 0.251105 0.210109 0.275354 0.259772 0.349710 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.094309 -0.113430 -0.037043 0.396854 0.101314 -0.102634 0.279150 -0.175036 0.026712 -0.157624 -0.240014 -0.211031 0.327090 0.00000 -1.42321985e-01 -2.38993485e-01 1.60476451e-01 1.70705740e+02 -1.40818371e+01 1.38672636e+02 7.10816524e+00 6.87207935e+00 6.75153157e+01 -5.5776 -0.0004 -0.0002 0.0002 4.8987 14.3564 51.2446 70.5838 86.7350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.0590 70.5631 86.7133 147.0884 206.0718 218.8787 220.6699 303.9913 306.8218 321.6778 358.0914 393.7166 433.5631 470.0250 473.2640 507.5637 592.8914 599.7886 614.3833 622.7218 697.7989 749.1217 752.1684 778.7334 786.1459 797.3625 812.8470 844.8475 916.6954 935.7107 941.0951 1014.3833 1064.7448 1087.0263 1094.2438 1120.7796 1130.6055 1147.4703 1187.7822 1220.4955 1236.6513 1261.1846 1285.9375 1300.3621 1313.1076 1347.6273 1376.2747 1390.2206 1411.9554 1465.5243 1468.1014 1492.4919 1512.0668 1570.1526 1593.5174 1637.5868 1648.3457 2888.8039 2958.5424 3027.2492 3052.7016 3111.4990 3145.0412 3164.0823 3221.0605 3453.2688 3580.8454 3589.7775 3615.9674 3.1540 4.8293 2.0213 4.9322 2.3965 1.3314 3.5838 2.2862 1.5344 3.9167 3.7116 4.9108 3.0051 3.9799 5.3682 1.1447 1.7689 2.1857 3.7719 3.3233 3.9858 3.1141 3.6299 1.4682 1.6116 1.5218 4.2746 1.5786 1.3336 2.9107 1.9442 2.2568 3.3092 1.6904 2.8287 1.3769 1.4420 1.4431 1.4139 1.4498 2.1609 1.5666 1.1714 2.1710 1.6272 1.8907 1.3927 4.7207 2.6527 1.1020 5.0023 1.0884 3.6848 6.6511 6.1068 1.0944 7.2013 1.0709 1.0665 1.0869 1.0972 1.0877 1.0955 1.0929 1.0983 1.0448 1.0974 1.0660 1.0808 0.0048 0.0142 0.0090 0.0629 0.0600 0.0376 0.1028 0.1245 0.0851 0.2388 0.2804 0.4485 0.3328 0.5180 0.7084 0.1737 0.3663 0.4633 0.8389 0.7593 1.1435 1.0297 1.2100 0.5246 0.5868 0.5700 1.6640 0.6639 0.6603 1.5015 1.0145 1.3682 2.2104 1.1768 1.9956 1.0191 1.0860 1.1195 1.1753 1.2724 1.9471 1.4681 1.1413 2.1629 1.6530 2.0230 1.5542 5.3755 3.1159 1.3945 6.3523 1.4285 4.9637 9.6611 9.1364 1.7292 11.5282 5.2656 5.4998 5.8684 6.0244 6.2041 6.3845 6.4465 6.7139 7.3412 8.2909 8.0937 8.3264 1.2979 0.8206 3.4821 0.5145 25.1758 31.9598 5.8297 102.8859 47.1368 5.7200 24.6118 1.5452 4.4633 5.7010 4.2024 118.7499 170.9130 74.4342 11.2954 3.2508 4.9568 1.9649 1.0272 5.5896 80.2324 2.1778 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