Gaussian 09 GINC-KIMIK2035 CBGUSER 000249261 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:7,11,10,5,9,4,6,3,8,2,1/CRV:2.3,5.3,9.3,11.1/rA:28O1NCCCCCC3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6271.inp" -scrdir="/scratch/" chk=000249261.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249261 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 8 3 6 8 4 12 13 5 14 15 7 16 17 9 18 19 20 21 22 10 11 23 24 25 26 27 28 1.2232 1.4818 1.4878 1.4014 1.5388 1.1121 1.1147 1.5337 1.107 1.1076 1.5266 1.1083 1.1079 1.5052 1.1246 1.1123 1.0961 1.0962 1.0963 1.5027 1.3307 1.0923 1.1029 1.0975 1.0974 1.0808 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 7 7 16 2 2 2 9 9 18 5 5 5 20 20 21 1 1 2 6 6 11 8 8 8 24 24 25 9 9 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 8 8 4 12 13 12 13 13 5 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 2 10 10 11 23 23 24 25 26 25 26 26 27 28 28 116.6476 124.0998 119.0382 111.5998 109.6603 108.7675 110.5671 110.0881 105.9879 111.0544 110.2836 109.961 110.1482 110.0563 105.1801 111.5615 109.9519 110.0535 109.5989 109.6265 105.8899 111.1605 108.7534 109.4504 108.7483 112.0182 106.5522 111.7485 111.1803 111.6856 107.3584 107.3023 107.3214 119.3993 122.6368 117.9587 123.0476 114.7991 122.1354 109.4264 112.0742 112.6487 107.0116 107.2833 108.133 123.0611 124.1504 112.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 3 3 3 8 8 8 3 3 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 18 18 19 19 1 1 1 2 2 2 6 6 23 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 4 12 13 4 12 13 9 18 19 9 18 19 1 10 1 10 5 14 15 5 14 15 5 14 15 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 11 23 11 23 11 23 24 25 26 24 25 26 27 28 27 28 90.8634 -146.2705 -30.7834 -83.7485 39.1176 154.6047 73.5829 -166.7212 -50.683 -111.5195 8.1764 124.2146 176.1274 -4.6809 1.636 -179.1724 179.214 56.8183 -58.728 56.867 -65.5287 178.925 -59.9064 177.6978 62.1515 -179.9108 58.2763 -57.9925 -57.4366 -179.2496 64.4817 58.0867 -63.7262 -179.995 60.1049 -179.9573 -60.1091 -177.8783 -57.9405 61.9077 -62.0595 57.8783 177.7265 -144.5655 36.9453 95.7357 -82.7535 -21.7665 159.7443 -3.7634 114.7775 -123.0062 177.0729 -64.3862 57.8301 -177.9868 1.4685 0.3935 179.8488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 168 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= 5050 NPrTT= 25035 LenC2= 4768 LenP2D= 16217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00248 0.00297 0.00358 0.00414 0.00591 0.00643 0.00865 0.01659 0.01900 0.03016 0.03062 0.03484 0.03518 0.03784 0.04365 0.04778 0.04831 0.05061 0.05378 0.05501 0.05563 0.06525 0.07146 0.07568 0.08253 0.08361 0.09480 0.10039 0.12085 0.12219 0.12886 0.13012 0.14146 0.15949 0.16000 0.16000 0.16016 0.16022 0.16064 0.16224 0.16565 0.21869 0.21943 0.21997 0.22346 0.23203 0.24104 0.25175 0.26374 0.28781 0.29276 0.29771 0.31205 0.31536 0.32098 0.32326 0.32422 0.32545 0.32779 0.32826 0.32886 0.33009 0.33319 0.33477 0.33975 0.34000 0.34084 0.34104 0.34313 0.34491 0.34681 0.35963 0.36033 0.36969 0.45715 0.60622 0.83119 RFO step: Lambda=-1.85551800D-07. 1 2 3 0.00205784 0.00000325 0.00000000 0.00000243 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.40509 2.79465 2.80888 2.63660 2.92685 2.08704 2.09265 2.92051 2.09476 2.09492 2.91751 2.09620 2.09673 2.86456 2.08968 2.09227 2.09033 2.08867 2.09041 2.89086 2.56400 2.07838 2.07823 2.08998 2.08684 2.07047 2.07502 2.04298 2.16965 2.06874 1.98403 1.91405 1.87826 1.91505 1.90889 1.85910 1.95982 1.91184 1.90906 1.91414 1.90966 1.85644 1.96679 1.90796 1.90965 1.91106 1.91048 1.85452 1.95654 1.84783 1.91364 1.92529 1.92306 1.89526 1.93819 1.94435 1.93770 1.88143 1.87815 1.88127 2.12259 2.11200 2.04849 2.17456 2.01217 2.09643 1.87506 1.94118 1.96449 1.89286 1.90362 1.88528 2.12508 2.12057 2.03737 1.47775 -2.65460 -0.63900 -1.59802 0.55282 2.56843 1.25111 -2.93193 -0.89054 -1.95237 0.14777 2.18916 3.09749 -0.06017 0.02263 -3.13503 -3.08456 1.06741 -0.96100 1.04833 -1.08288 -3.11129 -0.98502 -3.11623 1.13855 -3.13793 1.01602 -1.00823 -1.00802 -3.13726 1.12168 1.02203 -1.10720 -3.13145 1.04156 3.13899 -1.04729 -3.11414 -1.01671 1.08019 -1.08768 1.00975 3.10665 -2.12196 1.02825 2.10672 -1.02626 0.01435 -3.11863 -0.13446 1.93452 -2.23030 3.02309 -1.19111 0.92725 -3.11662 0.00493 0.01596 3.13751 0.00016 -0.00004 -0.00002 -0.00012 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00008 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00022 -0.00018 -0.00005 -0.00012 0.00000 -0.00003 0.00006 0.00009 -0.00001 0.00000 0.00009 0.00000 -0.00001 0.00031 -0.00020 -0.00001 0.00001 -0.00001 0.00000 0.00019 0.00001 0.00008 -0.00006 0.00003 -0.00004 -0.00005 0.00006 -0.00006 0.00034 -0.00018 0.00002 0.00011 0.00015 -0.00008 0.00002 -0.00024 -0.00006 -0.00011 0.00008 -0.00005 0.00005 0.00010 0.00002 0.00004 -0.00010 -0.00001 -0.00001 0.00006 -0.00024 0.00028 -0.00004 -0.00011 -0.00028 0.00043 -0.00005 -0.00004 -0.00010 0.00008 0.00002 0.00010 -0.00005 -0.00003 0.00009 0.00008 0.00011 -0.00020 0.00004 -0.00062 -0.00010 0.00015 0.00033 0.00022 -0.00024 -0.00021 0.00044 0.00036 0.00035 0.00021 -0.00144 -0.00145 -0.00159 0.00106 0.00098 0.00161 0.00277 0.00269 0.00332 0.00147 0.00213 -0.00036 0.00030 -0.00024 -0.00007 -0.00017 -0.00034 -0.00017 -0.00027 -0.00002 0.00015 0.00005 -0.00083 -0.00086 -0.00089 -0.00104 -0.00107 -0.00111 -0.00092 -0.00095 -0.00098 -0.00020 -0.00016 -0.00012 -0.00014 -0.00010 -0.00007 -0.00008 -0.00004 -0.00001 -0.00045 -0.00045 -0.00059 -0.00059 -0.00087 -0.00087 -0.00248 -0.00262 -0.00286 -0.00313 -0.00328 -0.00351 -0.00027 -0.00025 -0.00027 -0.00025 0.00004 -0.00009 0.00001 -0.00020 0.00002 0.00011 -0.00001 -0.00008 0.00003 -0.00003 -0.00006 -0.00001 0.00000 -0.00014 0.00018 -0.00006 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00006 0.00000 0.00000 -0.00005 -0.00001 -0.00010 0.00008 -0.00027 0.00028 -0.00001 -0.00006 -0.00012 -0.00001 0.00008 0.00013 -0.00006 0.00001 0.00000 0.00008 -0.00002 -0.00001 -0.00009 -0.00001 0.00005 0.00000 0.00002 0.00004 0.00019 0.00022 -0.00020 -0.00021 0.00002 -0.00003 0.00001 -0.00008 0.00005 0.00000 0.00002 -0.00001 0.00004 0.00000 -0.00004 0.00003 -0.00021 0.00019 -0.00020 -0.00003 0.00035 -0.00021 0.00007 0.00000 -0.00011 0.00010 0.00001 -0.00044 -0.00051 -0.00045 -0.00199 -0.00205 -0.00200 -0.00020 -0.00021 -0.00022 0.00123 0.00122 0.00121 0.00153 0.00122 -0.00002 -0.00034 0.00027 0.00020 0.00020 0.00036 0.00030 0.00030 0.00016 0.00010 0.00010 0.00013 0.00019 0.00012 0.00015 0.00021 0.00015 0.00018 0.00023 0.00017 -0.00009 -0.00014 -0.00016 -0.00016 -0.00020 -0.00023 -0.00010 -0.00015 -0.00017 -0.00108 -0.00081 -0.00135 -0.00107 -0.00119 -0.00092 -0.00356 -0.00395 -0.00373 -0.00325 -0.00363 -0.00341 0.00054 0.00066 0.00025 0.00037 0.00026 -0.00027 -0.00004 -0.00032 0.00001 0.00007 0.00005 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00017 -0.00002 -0.00007 -0.00001 -0.00004 -0.00001 0.00017 0.00004 0.00002 -0.00006 0.00004 -0.00009 -0.00006 -0.00005 0.00001 0.00006 0.00010 0.00001 0.00005 0.00003 -0.00009 0.00010 -0.00010 -0.00012 -0.00010 0.00008 0.00003 0.00003 0.00009 -0.00006 0.00003 -0.00005 0.00000 0.00001 0.00010 -0.00004 0.00051 -0.00024 -0.00032 -0.00026 0.00040 -0.00004 -0.00011 -0.00005 0.00008 0.00004 0.00010 -0.00002 -0.00003 0.00005 0.00011 -0.00010 -0.00001 -0.00015 -0.00065 0.00025 -0.00006 0.00040 0.00021 -0.00035 -0.00010 0.00046 -0.00009 -0.00016 -0.00024 -0.00343 -0.00350 -0.00358 0.00086 0.00077 0.00139 0.00400 0.00391 0.00454 0.00300 0.00335 -0.00038 -0.00004 0.00002 0.00014 0.00003 0.00002 0.00013 0.00003 0.00014 0.00025 0.00015 -0.00070 -0.00067 -0.00077 -0.00089 -0.00086 -0.00096 -0.00074 -0.00071 -0.00081 -0.00029 -0.00030 -0.00028 -0.00030 -0.00031 -0.00029 -0.00018 -0.00019 -0.00018 -0.00154 -0.00126 -0.00194 -0.00166 -0.00207 -0.00179 -0.00604 -0.00657 -0.00659 -0.00638 -0.00691 -0.00693 0.00027 0.00041 -0.00001 0.00012 2.40535 2.79438 2.80884 2.63628 2.92686 2.08711 2.09270 2.92052 2.09478 2.09489 2.91754 2.09619 2.09673 2.86473 2.08966 2.09220 2.09032 2.08864 2.09040 2.89103 2.56404 2.07840 2.07817 2.09002 2.08675 2.07041 2.07497 2.04300 2.16971 2.06884 1.98404 1.91410 1.87829 1.91496 1.90899 1.85900 1.95970 1.91174 1.90915 1.91417 1.90969 1.85653 1.96672 1.90799 1.90960 1.91105 1.91049 1.85462 1.95650 1.84833 1.91340 1.92498 1.92280 1.89567 1.93815 1.94423 1.93765 1.88150 1.87819 1.88137 2.12257 2.11197 2.04854 2.17467 2.01206 2.09642 1.87491 1.94053 1.96474 1.89281 1.90403 1.88550 2.12473 2.12047 2.03783 1.47766 -2.65476 -0.63924 -1.60145 0.54932 2.56484 1.25197 -2.93116 -0.88915 -1.94837 0.15168 2.19370 3.10050 -0.05682 0.02225 -3.13506 -3.08454 1.06755 -0.96096 1.04835 -1.08274 -3.11126 -0.98488 -3.11598 1.13870 -3.13863 1.01535 -1.00900 -1.00891 -3.13812 1.12072 1.02129 -1.10792 -3.13227 1.04127 3.13869 -1.04758 -3.11444 -1.01702 1.07990 -1.08786 1.00956 3.10648 -2.12349 1.02699 2.10478 -1.02792 0.01228 -3.12042 -0.14050 1.92795 -2.23689 3.01671 -1.19802 0.92033 -3.11635 0.00534 0.01595 3.13763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000024 0.009134 0.002058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.429082e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 8 3 6 8 4 12 13 5 14 15 7 16 17 9 18 19 20 21 22 10 11 23 24 25 26 27 28 1.2727 1.4789 1.4864 1.3952 1.5488 1.1044 1.1074 1.5455 1.1085 1.1086 1.5439 1.1093 1.1095 1.5159 1.1058 1.1072 1.1062 1.1053 1.1062 1.5298 1.3568 1.0998 1.0998 1.106 1.1043 1.0956 1.0981 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 2 2 2 4 4 12 3 3 3 5 5 14 4 4 4 7 7 16 2 2 2 9 9 18 5 5 5 20 20 21 1 1 2 6 6 11 8 8 8 24 24 25 9 9 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 6 8 8 4 12 13 12 13 13 5 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 20 21 22 21 22 22 2 10 10 11 23 23 24 25 26 25 26 26 27 28 28 117.0544 124.3115 118.5301 113.6764 109.6671 107.6163 109.7244 109.3714 106.5187 112.2893 109.5405 109.3813 109.6719 109.4156 106.366 112.6885 109.3181 109.4151 109.4955 109.4623 106.2563 112.1015 105.8727 109.6436 110.3112 110.1835 108.5907 111.0501 111.403 111.022 107.7977 107.6101 107.7891 121.6154 121.0084 117.3696 124.593 115.2886 120.1166 107.433 111.2214 112.5571 108.453 109.0696 108.0187 121.7579 121.4999 116.7329 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 3 3 3 8 8 8 3 3 6 6 2 2 2 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 18 18 19 19 1 1 1 2 2 2 6 6 23 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 4 12 13 4 12 13 9 18 19 9 18 19 1 10 1 10 5 14 15 5 14 15 5 14 15 7 16 17 7 16 17 7 16 17 20 21 22 20 21 22 20 21 22 11 23 11 23 11 23 24 25 26 24 25 26 27 28 27 84.6686 -152.0975 -36.6118 -91.5596 31.6743 147.16 71.6833 -167.9874 -51.0243 -111.8625 8.4668 125.4299 177.4734 -3.4473 1.2968 -179.6238 -176.7324 61.1583 -55.0611 60.065 -62.0443 -178.2637 -56.4373 -178.5466 65.234 -179.7901 58.2138 -57.7673 -57.7556 -179.7517 64.2673 58.5581 -63.438 -179.419 59.6768 179.8506 -60.0056 -178.4273 -58.2535 61.8903 -62.3194 57.8544 177.9982 -121.5792 58.9147 120.706 -58.8002 0.8221 -178.6841 -7.7043 110.8397 -127.7869 173.2104 -68.2456 53.1278 -178.5692 0.2824 0.9146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:7,11,10,5,9,4,6,3,8,2,1/CRV:2.3,5.3,9.3,11.1/rA:28O1NCCCCCC3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267859 0.000000 3.643379 1.481789 0.000000 4.365149 2.498500 1.538833 0.000000 5.809801 3.851627 2.532968 1.533683 0.000000 2.734396 1.487836 2.527239 3.353669 4.683784 0.000000 6.780307 5.028629 3.894287 2.530525 1.526600 5.763650 0.000000 1.223205 1.401413 2.547172 3.326174 4.692974 2.490335 5.745940 0.000000 3.695752 2.469021 3.152888 4.307712 5.375203 1.505188 6.624726 3.476370 0.000000 2.395158 2.489281 2.940213 3.510252 4.591635 3.860647 5.582133 1.502657 4.737242 0.000000 4.930281 3.654159 4.094886 5.070531 5.970663 2.494176 7.139178 4.758052 1.330699 6.024204 0.000000 3.935543 2.131033 1.112097 2.192525 2.767033 3.398286 4.192800 2.745146 3.822177 2.621473 4.841549 0.000000 4.371002 2.121585 1.114711 2.188359 2.784974 2.599888 4.202899 3.401463 2.752388 3.956378 3.428147 1.778268 0.000000 4.090339 2.738946 2.185078 1.107008 2.178821 3.784642 2.763717 3.092963 4.936798 3.002654 5.840540 2.572523 3.108327 0.000000 4.535548 2.748873 2.181367 1.107561 2.178062 3.119609 2.767633 3.704066 4.179767 4.220427 4.752296 3.108124 2.539800 1.759052 0.000000 6.301808 4.148101 2.765687 2.177267 1.108283 4.739604 2.166526 5.212168 5.166798 5.297468 5.553858 3.084771 2.553305 3.096631 2.541652 0.000000 5.987976 4.140066 2.764834 2.178276 1.107894 5.203131 2.166591 4.794357 5.796373 4.383014 6.511107 2.534009 3.116610 2.549074 3.096898 1.768635 0.000000 2.253031 2.134048 3.457342 4.164207 5.601021 1.124574 6.573080 2.539922 2.149038 4.036587 3.055437 4.238726 3.691558 4.365229 3.874097 5.766325 6.109273 0.000000 3.545910 2.133816 2.731018 3.088566 4.355028 1.112349 5.243208 3.238895 2.181353 4.498842 2.680002 3.786734 2.694403 3.626810 2.512155 4.350655 5.080831 1.792968 0.000000 6.659208 5.198572 4.228132 2.802742 2.184502 6.072319 1.096122 5.663150 7.091395 5.320193 7.743312 4.432071 4.776860 2.581956 3.131267 3.092222 2.538176 6.754281 5.624522 0.000000 7.781607 5.958129 4.704221 3.489518 2.177467 6.702922 1.096185 6.702534 7.437911 6.441972 7.881281 4.866228 4.883316 3.775812 3.777877 2.503247 2.503087 7.570058 6.189372 1.766371 0.000000 6.942584 5.204826 4.228145 2.801921 2.183886 5.680804 1.096341 6.020485 6.587186 6.094441 6.958546 4.767112 4.429674 3.123426 2.584902 2.536171 3.091761 6.446491 4.976106 1.765861 1.766127 0.000000 3.618878 2.638441 3.320211 4.704592 5.713434 2.199521 7.078239 3.384163 1.092292 4.487280 2.123717 3.684176 3.003510 5.257720 4.811629 5.548090 5.936599 2.693599 3.103432 7.496848 7.851744 7.192991 0.000000 2.530093 3.401305 4.026832 4.504535 5.594637 4.628666 6.464410 2.139326 5.529541 1.102882 6.840741 3.709883 5.036540 3.852636 5.147650 6.358442 5.358182 4.571862 5.307965 6.071602 7.330577 6.969010 5.226168 0.000000 3.098918 2.845022 3.001151 3.846230 4.682899 4.247237 5.837461 2.168444 4.815261 1.097538 6.094104 2.321546 3.872159 3.546043 4.699759 5.277226 4.272294 4.578307 4.972237 5.679014 6.575700 6.467399 4.366498 1.768958 0.000000 3.147222 2.809102 2.859074 2.947735 3.902658 4.218261 4.707480 2.175352 5.241371 1.097366 6.447789 2.580413 3.960836 2.214303 3.733222 4.762332 3.687962 4.511280 4.613602 4.327915 5.561010 5.272216 5.152746 1.771917 1.777211 0.000000 5.748209 4.533764 4.881388 5.958477 6.729388 3.494307 7.956540 5.588990 2.123191 6.791912 1.080761 5.493282 4.106355 6.771567 5.714588 6.208339 7.193819 4.004822 3.754457 8.617212 8.621249 7.814035 2.501385 7.599543 6.730188 7.279961 0.000000 5.392427 4.079020 4.453721 5.136312 6.012166 2.782405 7.006982 5.242148 2.133299 6.547063 1.080071 5.350287 3.792288 5.929925 4.599031 5.561694 6.707995 3.288554 2.535759 7.646213 7.754408 6.664716 3.106190 7.373642 6.743195 6.842584 1.799662 0.000000 1.1518041 0.6440288 0.4505523 -9.90495 -9.89859 -9.89848 -9.89474 -9.88903 -9.88368 -0.95904 -0.84539 -0.73068 -0.71517 -0.67427 -0.66069 -0.61092 -0.58205 -0.53155 -0.51309 -0.48205 -0.44884 -0.43577 -0.41570 -0.41258 -0.39440 -0.38719 -0.38416 -0.36318 -0.35839 -0.35281 -0.33831 -0.32793 -0.32173 -0.31408 -0.30658 -0.30319 -0.29724 -0.28777 -0.23351 -0.19405 -0.19354 -0.02525 -0.00445 0.07018 0.07889 0.08782 0.09654 0.10002 0.10951 0.11928 0.13017 0.14055 0.14557 0.14897 0.15206 0.16729 0.17144 0.17414 0.17593 0.17811 0.18183 0.19137 0.19768 0.20623 0.22069 0.22540 0.23850 0.24626 0.26298 0.26478 0.26888 0.27472 0.28666 0.29676 0.30642 0.31105 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143 144 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 -18.71892 -14.01699 -9.98759 -9.93531 -9.92842 -9.90495 -9.89859 -9.89848 -9.89474 -9.88903 -9.88368 -0.95904 -0.84539 -0.73068 -0.71517 -0.67427 -0.66069 -0.61092 -0.58205 -0.53155 -0.51309 -0.48205 -0.44884 -0.43577 -0.41570 -0.41258 -0.39440 -0.38719 -0.38416 -0.36318 -0.35839 -0.35281 -0.33831 -0.32793 -0.32173 -0.31408 -0.30658 -0.30319 -0.29724 -0.28777 -0.23351 -0.19405 -0.19354 -0.02525 -0.00445 0.07018 0.07889 0.08782 0.09654 0.10002 0.10951 0.11928 0.13017 0.14055 0.14557 0.14897 0.15206 0.16729 0.17144 0.17414 0.17593 0.17811 0.18183 0.19137 0.19768 0.20623 0.22069 0.22540 0.23850 0.24626 0.26298 0.26478 0.26888 0.27472 0.28666 0.29676 0.30642 0.31105 0.32471 0.32735 0.34234 0.35177 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0.00170 0.00468 0.07762 0.00788 0.00975 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 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13242 0.85929 0.96736 0.84062 1.06326 1.30203 1.05240 0.26935 0.43003 0.33806 1.15923 0.83110 0.82089 0.69419 1.01156 0.94995 1.10752 0.19112 0.05427 0.32216 1.17433 0.81421 0.73018 0.65674 0.80691 0.93717 0.88619 0.03955 0.17952 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-4.3605 1.6235 2.7369 7.3909 3.2707 -4.9913 6.6618 -1.8881 -1.7227 -1.3020 14.0465 10.6927 10.0849 0.4151 5.0425 -5.9471 -2197.7976 -1092.5292 -226.4115 -1.1719 26.9595 24.6788 -21.7639 11.2045 -7.7279 -568.1193 -390.9570 -228.1389 0.7972 26.2487 -1.0061 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 0 138.1024 AuxInfo=1/0/N:7,11,10,5,9,4,6,3,8,2,1/CRV:2.3,5.3,9.3,11.1/rA:28O1NCCCCCC3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329851 0.000000 3.701225 1.478866 0.000000 4.521622 2.534854 1.548820 0.000000 5.978260 3.897840 2.569643 1.545470 0.000000 2.781351 1.486398 2.529042 3.335646 4.666317 0.000000 7.010052 5.105215 3.950892 2.571521 1.543881 5.758638 0.000000 1.272718 1.395229 2.541635 3.430109 4.811001 2.477314 5.923233 0.000000 3.760276 2.490526 3.161333 4.258820 5.305258 1.515862 6.552019 3.488947 0.000000 2.442549 2.499872 2.936359 3.655584 4.766609 3.871237 5.836837 1.529776 4.770493 0.000000 5.080295 3.584931 3.869614 4.751036 5.534818 2.544441 6.698767 4.748262 1.356812 5.967485 0.000000 3.957826 2.122771 1.104414 2.184759 2.816141 3.413359 4.250583 2.706231 3.892879 2.545073 4.668658 0.000000 4.391903 2.098712 1.107382 2.182413 2.783156 2.612237 4.228855 3.353882 2.729984 3.901056 3.125711 1.772427 0.000000 4.311583 2.806792 2.185431 1.108501 2.184184 3.799379 2.802289 3.263761 4.941202 3.220762 5.614178 2.531518 3.097506 0.000000 4.672748 2.758380 2.183432 1.108581 2.180935 3.060386 2.804623 3.785477 4.064353 4.352705 4.399604 3.096664 2.546839 1.774894 0.000000 6.415002 4.161048 2.796152 2.180178 1.109259 4.692360 2.181078 5.275756 5.041906 5.413593 5.023625 3.146976 2.550651 3.097503 2.532352 0.000000 6.159014 4.193172 2.794239 2.181644 1.109543 5.205434 2.180861 4.915794 5.770081 4.553340 6.112792 2.585724 3.094585 2.543331 3.096368 1.774996 0.000000 2.232490 2.081177 3.415440 4.140988 5.579463 1.105813 6.579414 2.466346 2.164344 3.989957 3.261144 4.189510 3.664735 4.377640 3.832088 5.714398 6.095933 0.000000 3.598728 2.131128 2.738879 3.043049 4.312922 1.107184 5.199118 3.232250 2.163756 4.514726 2.669370 3.794042 2.757637 3.591629 2.426185 4.302330 5.054437 1.797033 0.000000 6.920351 5.286341 4.275496 2.837332 2.198624 6.080831 1.106153 5.870251 7.052254 5.611266 7.369639 4.467846 4.795655 2.615429 3.167462 3.108020 2.548904 6.775117 5.579294 0.000000 8.010807 6.036086 4.766472 3.534865 2.202417 6.699873 1.105279 6.878707 7.357903 6.696537 7.395573 4.939352 4.908825 3.818761 3.820301 2.527936 2.525045 7.576767 6.153741 1.786789 0.000000 7.154895 5.264266 4.278930 2.839492 2.198300 5.649209 1.106195 6.180411 6.469234 6.336368 6.491428 4.817624 4.463228 3.164027 2.620255 2.546059 3.107672 6.436568 4.908594 1.785392 1.786725 0.000000 3.637174 2.819227 3.598129 4.917567 5.954736 2.220777 7.302086 3.486502 1.099834 4.677248 2.132627 4.070502 3.242344 5.508915 4.907150 5.731472 6.251252 2.571113 3.121071 7.750013 8.086374 7.337171 0.000000 2.519357 3.386945 4.009453 4.629607 5.766802 4.609598 6.725145 2.134880 5.551730 1.099751 6.818484 3.639114 4.973006 4.049559 5.257208 6.471769 5.536786 4.491795 5.286595 6.376416 7.600459 7.211229 5.366630 0.000000 3.120769 2.874724 3.036985 4.022643 4.899994 4.264318 6.127701 2.188201 4.848836 1.105971 5.999137 2.323750 3.822733 3.789617 4.845907 5.425768 4.504064 4.525976 5.002288 6.009079 6.868857 6.733693 4.594743 1.789583 0.000000 3.224961 2.791406 2.803601 3.072980 4.058778 4.211563 4.966264 2.203583 5.240590 1.104306 6.312297 2.405896 3.874960 2.421785 3.870852 4.863697 3.813731 4.467601 4.614703 4.626574 5.814949 5.532013 5.338932 1.795136 1.788364 0.000000 5.880800 4.487128 4.701436 5.682386 6.326988 3.543500 7.539576 5.582349 2.146217 6.742385 1.095645 5.367686 3.848852 6.582042 5.405449 5.704948 6.826004 4.178334 3.762343 8.269836 8.148184 7.367583 2.485462 7.585016 6.637969 7.155737 0.000000 5.556884 3.899316 4.013876 4.544917 5.237977 2.808510 6.215804 5.168730 2.145589 6.379358 1.098054 4.948827 3.277444 5.456525 3.988225 4.675957 5.976200 3.574689 2.472468 6.942349 6.898385 5.855908 3.118548 7.263594 6.524261 6.559995 1.867759 0.000000 1.1060006 0.6542316 0.4489630 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= 142 142 142 142 142 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 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 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= 5050 NPrTT= 25035 LenC2= 4771 LenP2D= 16191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.141695466560 -482.132278072464 0.009417394096 -482.339256598967 -0.206978526503 -482.283461265067 0.055795333901 -482.434239901739 -0.150778636672 -482.458510225981 -0.024270324242 -482.458709511568 -0.000199285588 -482.458898837209 -0.000189325641 -482.458923948871 -0.000025111662 -482.459042475165 -0.000118526294 -482.459041989275 0.000000485890 -482.459042694303 -0.000000705028 -482.459042734283 -0.000000039981 -482.459042752570 -0.000000018287 -482.459042754260 -0.000000001690 -482.459042754281 -0.000000000021 -482.459042754284 -0.000000000003 -482.459042754 17 4.803399796196e+02 -2.370992641542e+03 7.839733575865e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31148502e+00 7.05521306e-01 6.39458340e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 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 1 0.056054473 -0.025401486 -0.035520024 -0.002573253 0.005153197 0.002533417 0.005941484 -0.002865141 0.000074825 -0.000320917 0.001816419 0.002307272 -0.000729456 0.001063286 0.000967116 0.001500050 -0.011822687 -0.008648116 -0.006227863 0.001746497 0.000617326 -0.037120353 0.029634477 0.022402716 -0.007161164 -0.016270009 -0.002083571 -0.006475406 -0.013791607 0.005053409 0.007241188 0.023972003 0.004226984 -0.000568660 0.001304070 -0.003641463 0.000181945 -0.004354449 -0.002624196 -0.000289074 -0.001049091 0.001738552 0.000675511 0.001905216 0.000692623 0.000910052 0.000594110 -0.000221957 0.000566399 -0.001205208 0.000441575 -0.009655660 -0.000379185 0.008150566 0.002208129 0.000314989 0.003015144 -0.000319929 -0.006368524 -0.001689968 -0.005675712 0.001907577 0.002497213 0.001839000 0.003881772 -0.004797553 0.003145182 -0.000985616 0.003452308 0.002167107 0.002734535 -0.001637787 -0.000764121 0.002056527 0.005236567 -0.004591937 0.001698575 -0.000188775 0.007006915 0.002824426 0.009415677 -0.006963929 0.001885324 -0.011769881 0.056054473 0.011002017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.468121887060 -482.468161641993 -0.000039754933 -482.468161704488 -0.000000062495 -482.468161902326 -0.000000197838 -482.468161914059 -0.000000011732 -482.468161917243 -0.000000003185 -482.468161917573 -0.000000000330 -482.468161917590 -0.000000000017 -482.468161917596 -0.000000000006 -482.468161918 9 4.799330388380e+02 -2.362258058760e+03 7.798124737498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 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 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 -18.720897 -14.026509 -9.991697 -9.936653 -9.929948 -9.911294 -9.902310 -9.902049 -9.900192 -9.897970 -9.889189 -0.934995 -0.848542 -0.728281 -0.713562 -0.670358 -0.662055 -0.613293 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1.217616 1.277881 1.311688 1.360740 1.430805 1.509939 1.673194 22.388528 22.416021 22.492205 22.574055 22.609601 22.620022 22.642987 22.665791 22.681620 31.494117 41.562901 29.117890 22.046785 15.959015 15.958100 15.957441 15.956949 15.959283 15.957631 15.957003 15.955049 15.957712 2.408100 2.062012 1.389478 1.523686 1.495475 1.483893 1.536048 1.518804 1.243896 1.382749 1.353312 1.195325 1.123181 1.067244 1.274059 1.186458 1.092035 1.043841 1.145503 1.098127 1.256102 1.735052 1.320612 1.459645 1.150300 1.300079 1.278807 1.518607 1.044188 1.158281 2.005880 2.332883 1.417032 2.064608 1.052358 0.972014 1.389155 1.135744 1.081710 1.370151 1.028455 1.130233 1.158346 1.199794 1.321773 1.051383 1.312395 1.325687 1.183247 0.931704 1.181102 1.200254 1.341885 1.219306 1.136863 1.314884 1.223232 1.126434 1.575020 1.274043 1.213754 1.296751 1.304726 1.704712 1.703293 1.529937 1.680536 1.396137 1.539907 1.503585 1.824641 1.439479 1.798620 1.808998 1.873151 2.135705 1.963043 2.598849 2.039318 1.948941 1.865065 2.445854 2.262477 2.845218 2.190299 2.192456 2.219468 2.282180 2.196566 2.234659 2.445641 2.527915 2.608423 2.834793 2.967668 2.852130 2.858059 2.973385 2.851115 2.832662 2.846547 2.880218 2.932123 2.576564 2.786826 2.695023 2.673104 2.679943 2.657533 2.647567 2.618989 2.653154 2.739548 2.621980 2.656232 2.668326 2.751727 2.804273 2.933575 3.460136 3.023958 5.114696 57.401236 57.401103 57.413890 57.399020 57.401839 57.388234 57.386367 57.377564 57.392698 80.073549 105.845729 4.799330388380D+02 PT1131.600S Sat Feb 3 20:42:42 2018 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 O N 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 H -0.254828 -0.141994 -0.362264 -0.352011 -0.336653 -0.447479 -0.704836 0.217934 -0.015577 -0.796265 -0.602239 0.212288 0.226103 0.201891 0.202348 0.198786 0.195728 0.272125 0.211342 0.215491 0.221538 0.216551 0.242766 0.264560 0.235736 0.235356 0.220968 0.222636 0.00000 -9.91129 -9.90231 -9.90205 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1.31169 1.36074 1.43081 1.50994 1.67319 22.38853 22.41602 22.49221 22.57406 22.60960 22.62002 22.64299 22.66579 22.68162 31.49412 41.56290 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 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 -18.72090 -14.02651 -9.99170 -9.93665 -9.92995 -9.91129 -9.90231 -9.90205 -9.90019 -9.89797 -9.88919 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.13252 0.85921 0.97073 0.86450 1.04201 1.28416 1.05152 0.28768 0.43864 0.36080 1.15924 0.83109 0.82289 0.68891 1.00685 0.95550 1.10565 0.17950 0.04883 0.31908 1.17431 0.81420 0.73032 0.65545 0.80551 0.94537 0.88574 0.04147 0.17597 0.13562 1.17431 0.81424 0.72711 0.60052 0.85675 0.91398 0.88252 0.04481 0.19437 0.13747 1.17430 0.81431 0.72412 0.60731 0.85631 0.91090 0.88463 0.05071 0.17211 0.13884 1.17428 0.81420 0.73343 0.67473 0.89966 0.87083 0.88344 0.14665 0.12928 0.12695 1.17426 0.81437 0.72480 0.68652 0.88471 0.91884 0.89697 0.16707 0.23246 0.19163 1.17458 0.81423 0.79338 0.23370 0.83287 0.85587 0.78183 0.07692 0.07653 0.13855 1.17451 0.81415 0.76493 0.43880 0.80885 0.92522 0.83040 0.15576 -0.03259 0.13798 1.17420 0.81428 0.72619 0.71555 0.91438 0.90817 0.91258 0.19268 0.22890 0.20048 1.17446 0.81430 0.75532 0.58896 0.83030 0.92921 0.84730 0.27188 0.10798 0.26230 0.51652 0.26134 0.51191 0.26136 0.51340 0.28725 0.51328 0.28904 0.51348 0.28946 0.51374 0.29172 0.50115 0.22730 0.51389 0.28128 0.51063 0.27645 0.51104 0.26995 0.51067 0.27665 0.51347 0.24760 0.50581 0.22766 0.50574 0.25936 0.50859 0.25983 0.51240 0.26871 0.51242 0.27305 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 O N 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 H -0.291762 -0.117544 -0.363948 -0.346091 -0.333544 -0.453458 -0.691632 0.221543 -0.018018 -0.787400 -0.582010 0.222139 0.226733 0.199354 0.197682 0.197060 0.194548 0.271548 0.204824 0.212928 0.219010 0.212679 0.238929 0.266527 0.234904 0.231585 0.218885 0.214530 0.00000 -1.37923349e+00 8.17639745e-01 6.78541719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5057 2.0782 1.7247 4.4253 -75.4041 -70.3146 -68.8964 7.6742 3.8425 -4.5068 -3.8658 1.2238 2.6420 7.6742 3.8425 -4.5068 4.8911 5.4996 -1.6395 -8.1663 16.8595 13.1701 8.4808 0.1082 9.3409 -3.8856 -2110.8860 -1168.7508 -230.9166 79.4180 26.3284 89.8457 -6.3241 4.0703 -1.7567 -590.6243 -384.3924 -242.9947 7.2804 35.6084 20.5121 0 -482.4681619 3.999E-9 4.399E-5 -2.8741001,0.9098564,1.9642436,5.7055512,2.8568236,-3.3506619 C01 [X(C9H17N1O1)] -1.3792335 0.8176397 0.6785417 @ 0.000151264 -0.000051223 -0.000048095 0.000020261 -0.000073394 -0.000110898 0.000045270 0.000003364 0.000027727 -0.000018637 0.000007405 -0.000033196 0.000010328 0.000007521 0.000019515 -0.000037983 0.000007473 0.000059210 -0.000002836 -0.000005708 -0.000014662 -0.000166299 0.000170900 0.000146091 -0.000009107 -0.000010454 -0.000005468 -0.000058556 -0.000022081 -0.000023752 -0.000017989 0.000096337 -0.000049892 -0.000012279 -0.000031925 -0.000000764 0.000006623 0.000001448 0.000000918 0.000005448 -0.000015142 0.000003200 -0.000008208 -0.000006931 0.000011957 -0.000000427 -0.000002719 -0.000008054 -0.000001442 -0.000003720 -0.000001426 0.000041448 0.000002003 -0.000029865 0.000001416 -0.000007650 0.000012239 0.000004285 -0.000002039 0.000003534 0.000013252 -0.000008465 0.000001106 -0.000002999 -0.000006758 0.000002951 -0.000026260 -0.000007945 0.000002953 0.000010110 0.000021249 -0.000010782 0.000028778 -0.000008364 -0.000000141 0.000004086 0.000008787 0.000031942 0.000018628 -0.000029061 -0.000011184 0.000001825 -0.000032908 0.000024835 138.1024 AuxInfo=1/0/N:7,11,10,5,9,4,6,3,8,2,1/CRV:2.3,5.3,9.3,11.1/rA:28O1NCCCCCC3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000249261 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:7,11,10,5,9,4,6,3,8,2,1/CRV:2.3,5.3,9.3,11.1/rA:28O1NCCCCCC3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22894.inp" -scrdir="/scratch/" chk=000249261-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 000249261 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 16 14 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 1 15.9949146 14.0030740 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 1.0078250 0 2 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 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| 0.000452 0.000095 0.123872 0.032578 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.285717e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 620.0443725306 144 332 144 43 43 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 0 138.1024 AuxInfo=1/0/N:7,11,10,5,9,4,6,3,8,2,1/CRV:2.3,5.3,9.3,11.1/rA:28O1NCCCCCC3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329852 0.000000 3.701226 1.478866 0.000000 4.521622 2.534853 1.548819 0.000000 5.978260 3.897839 2.569643 1.545470 0.000000 2.781351 1.486399 2.529042 3.335646 4.666317 0.000000 7.010052 5.105215 3.950892 2.571521 1.543881 5.758638 0.000000 1.272718 1.395229 2.541635 3.430108 4.811000 2.477313 5.923233 0.000000 3.760277 2.490527 3.161333 4.258820 5.305258 1.515862 6.552019 3.488947 0.000000 2.442549 2.499871 2.936359 3.655584 4.766609 3.871237 5.836837 1.529775 4.770493 0.000000 5.080296 3.584932 3.869615 4.751036 5.534818 2.544442 6.698768 4.748263 1.356813 5.967486 0.000000 3.957827 2.122770 1.104415 2.184759 2.816141 3.413359 4.250582 2.706231 3.892880 2.545073 4.668659 0.000000 4.391903 2.098712 1.107382 2.182412 2.783155 2.612237 4.228855 3.353883 2.729984 3.901056 3.125711 1.772428 0.000000 4.311583 2.806791 2.185431 1.108501 2.184184 3.799379 2.802289 3.263760 4.941202 3.220762 5.614178 2.531518 3.097506 0.000000 4.672748 2.758380 2.183432 1.108581 2.180935 3.060386 2.804623 3.785477 4.064353 4.352705 4.399604 3.096665 2.546839 1.774894 0.000000 6.415002 4.161047 2.796152 2.180178 1.109259 4.692361 2.181078 5.275756 5.041907 5.413593 5.023625 3.146976 2.550651 3.097503 2.532352 0.000000 6.159015 4.193172 2.794239 2.181645 1.109543 5.205435 2.180860 4.915794 5.770081 4.553341 6.112792 2.585724 3.094585 2.543331 3.096369 1.774997 0.000000 2.232490 2.081177 3.415440 4.140987 5.579462 1.105812 6.579414 2.466345 2.164344 3.989956 3.261144 4.189510 3.664734 4.377640 3.832088 5.714397 6.095933 0.000000 3.598728 2.131129 2.738879 3.043049 4.312922 1.107184 5.199118 3.232249 2.163756 4.514725 2.669370 3.794043 2.757636 3.591629 2.426185 4.302330 5.054437 1.797033 0.000000 6.920351 5.286341 4.275496 2.837332 2.198624 6.080831 1.106153 5.870251 7.052254 5.611266 7.369639 4.467846 4.795655 2.615429 3.167463 3.108020 2.548904 6.775117 5.579294 0.000000 8.010807 6.036086 4.766472 3.534866 2.202417 6.699873 1.105279 6.878708 7.357904 6.696537 7.395573 4.939352 4.908825 3.818761 3.820302 2.527936 2.525045 7.576767 6.153741 1.786789 0.000000 7.154895 5.264266 4.278930 2.839492 2.198300 5.649210 1.106196 6.180411 6.469234 6.336368 6.491429 4.817625 4.463227 3.164027 2.620255 2.546059 3.107672 6.436568 4.908594 1.785393 1.786725 0.000000 3.637175 2.819228 3.598129 4.917567 5.954736 2.220777 7.302086 3.486503 1.099834 4.677248 2.132627 4.070502 3.242344 5.508915 4.907150 5.731472 6.251252 2.571113 3.121071 7.750013 8.086374 7.337171 0.000000 2.519358 3.386945 4.009454 4.629607 5.766802 4.609598 6.725145 2.134880 5.551730 1.099752 6.818485 3.639114 4.973006 4.049559 5.257208 6.471769 5.536786 4.491795 5.286595 6.376416 7.600459 7.211230 5.366631 0.000000 3.120769 2.874723 3.036985 4.022642 4.899993 4.264318 6.127701 2.188201 4.848836 1.105972 5.999138 2.323749 3.822733 3.789616 4.845906 5.425768 4.504064 4.525976 5.002288 6.009079 6.868857 6.733693 4.594744 1.789583 0.000000 3.224961 2.791405 2.803601 3.072980 4.058777 4.211563 4.966264 2.203583 5.240590 1.104306 6.312297 2.405896 3.874960 2.421785 3.870852 4.863697 3.813732 4.467600 4.614702 4.626574 5.814949 5.532013 5.338932 1.795136 1.788364 0.000000 5.880801 4.487129 4.701437 5.682386 6.326988 3.543501 7.539576 5.582349 2.146218 6.742385 1.095645 5.367687 3.848852 6.582043 5.405449 5.704948 6.826005 4.178335 3.762343 8.269837 8.148185 7.367584 2.485462 7.585016 6.637969 7.155737 0.000000 5.556884 3.899316 4.013876 4.544917 5.237977 2.808511 6.215805 5.168730 2.145589 6.379358 1.098054 4.948828 3.277444 5.456526 3.988225 4.675958 5.976201 3.574689 2.472467 6.942349 6.898386 5.855908 3.118549 7.263595 6.524261 6.559995 1.867760 0.000000 C9H17NO 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 0 138.1024 AuxInfo=1/0/N:7,11,10,5,9,4,6,3,8,2,1/CRV:2.3,5.3,9.3,11.1/rA:28O1NCCCCCC3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s5;s1s2;s6;s8;s9;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1060005 0.6542316 0.4489630 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= 5050 NPrTT= 25035 LenC2= 4771 LenP2D= 16191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.40D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.160116951707 -482.103495019389 0.056621932318 -482.332843221171 -0.229348201782 -482.310277208893 0.022566012278 -482.427663708240 -0.117386499348 -482.467401223514 -0.039737515273 -482.467630298064 -0.000229074550 -482.468067449779 -0.000437151715 -482.468082300572 -0.000014850793 -482.468083554353 -0.000001253781 -482.468132588828 -0.000049034475 -482.468132696417 -0.000000107589 -482.468132665281 0.000000031136 -482.468132746114 -0.000000080832 -482.468132753547 -0.000000007433 -482.468132753581 -0.000000000035 -482.468132753596 -0.000000000015 -482.468132753611 -0.000000000015 -482.468132754 18 4.799332134189e+02 -2.362258319268e+03 7.798126005644e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034411. 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= 10440 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= 4.99D-15 1.15D-09 XBig12= 1.62D+02 6.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 5.42D+01 1.92D+00. 84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 9.69D-02 4.08D-02. 84 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 2.09D-05 7.15D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 9.54D-10 2.83D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 3.24D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.070 -6.505 128.686 -1.897 1.239 83.080 171.870 -29.063 216.295 -14.015 7.896 138.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1031.700S Sat Feb 3 20:47:05 2018 -18.72089 -14.02651 -9.99169 -9.93665 -9.92995 -9.91129 -9.90230 -9.90204 -9.90019 -9.89797 -9.88919 -0.93499 -0.84854 -0.72828 -0.71356 -0.67036 -0.66205 -0.61329 -0.58478 -0.53100 -0.51523 -0.48169 -0.44975 -0.43563 -0.41411 -0.41102 -0.39979 -0.38336 -0.38224 -0.36501 -0.35684 -0.35054 -0.33415 -0.32946 -0.32006 -0.31617 -0.30770 -0.29918 -0.29763 -0.28976 -0.23820 -0.19854 -0.19164 -0.03461 -0.01265 0.06864 0.07705 0.08839 0.09497 0.10300 0.10869 0.11645 0.12818 0.13140 0.14084 0.14683 0.14775 0.16070 0.16556 0.16834 0.17307 0.17556 0.17978 0.18713 0.19765 0.20164 0.21432 0.22089 0.22611 0.24147 0.25914 0.26594 0.26755 0.27250 0.28289 0.29434 0.30224 0.30426 0.32261 0.32536 0.33483 0.35262 0.35774 0.37151 0.38077 0.39524 0.41463 0.42404 0.42928 0.44481 0.46321 0.47559 0.48274 0.49159 0.51621 0.52317 0.52630 0.56564 0.62432 0.67341 0.70169 0.73416 0.75686 0.80178 0.83424 0.84768 0.85956 0.88320 0.90474 0.92434 0.95803 0.97161 0.98010 1.02185 1.02773 1.04239 1.07166 1.07300 1.09120 1.09696 1.11527 1.14729 1.15715 1.17244 1.18445 1.20085 1.21762 1.27788 1.31169 1.36074 1.43082 1.50996 1.67320 22.38853 22.41603 22.49221 22.57406 22.60960 22.62002 22.64299 22.66580 22.68162 31.49411 41.56290 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 O N 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 H -0.291789 -0.117791 -0.363780 -0.346014 -0.333461 -0.453309 -0.691629 0.221678 -0.018058 -0.787409 -0.581966 0.222103 0.226714 0.199315 0.197640 0.197030 0.194511 0.271515 0.204797 0.212920 0.218999 0.212667 0.238913 0.266519 0.234893 0.231584 0.218874 0.214533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.291789 -0.117791 0.085037 0.050941 0.058080 0.023003 -0.047042 0.221678 0.220855 -0.054412 -0.148559 0.00000 -1.48191488e+00 6.15017820e-01 6.75882828e-01 1.13069649e+02 -6.50489339e+00 1.28686443e+02 -1.89726208e+00 1.23913891e+00 8.30804639e+01 -11.0819 -8.4148 -0.0005 -0.0005 -0.0002 7.5373 33.5027 48.9518 56.4459 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 33.3781 48.6966 56.2185 75.8992 82.1426 119.8720 128.9988 143.1429 203.7345 231.3548 252.0835 304.4110 349.7088 370.3048 403.8750 436.3446 487.3271 571.1874 585.9343 656.7350 732.6830 758.0402 790.3899 898.2460 905.7462 918.2573 927.5488 950.1208 975.4955 1004.7081 1012.3699 1029.6086 1039.6196 1070.2680 1105.1689 1114.7326 1160.9869 1190.8334 1222.1762 1263.2037 1263.6087 1279.9217 1286.7551 1290.3132 1332.3960 1342.5489 1358.5972 1373.8736 1391.3107 1407.7032 1429.3966 1446.5010 1456.3383 1467.1621 1471.9942 1476.2091 1478.0050 1484.3699 1491.0883 1590.8144 1654.4640 2963.1784 2974.0240 2975.8445 2986.1531 2989.3586 2996.0800 3004.2032 3031.3051 3051.0939 3062.5146 3072.3051 3074.9166 3076.8186 3084.7169 3106.1815 3130.2446 3195.4911 3.3179 3.0581 1.7175 3.8573 2.9651 2.5387 2.2921 1.0466 2.7368 1.1032 3.0222 3.7864 2.7228 2.9072 2.0048 3.1337 2.2218 3.4421 2.5509 2.3727 1.0794 2.8519 1.2261 1.7280 1.6448 1.9601 1.3238 1.3508 1.8399 1.2548 2.9705 1.6750 1.8945 2.5055 1.9966 2.1715 2.1740 2.7462 1.5398 1.5270 1.2933 1.2386 1.0978 1.2532 1.2700 1.4363 1.4203 1.2141 1.2154 2.2950 1.2557 1.0953 1.0896 1.0815 1.0652 1.0666 1.0423 1.0821 1.1074 6.2528 4.5627 1.0590 1.0501 1.0453 1.0595 1.0385 1.0636 1.0979 1.1012 1.1010 1.1026 1.1009 1.0994 1.0977 1.0600 1.0947 1.0984 1.1140 0.0022 0.0043 0.0032 0.0131 0.0118 0.0215 0.0225 0.0126 0.0669 0.0348 0.1132 0.2067 0.1962 0.2349 0.1927 0.3515 0.3109 0.6617 0.5160 0.6029 0.3414 0.9655 0.4513 0.8215 0.7950 0.9738 0.6711 0.7185 1.0316 0.7463 1.7937 1.0462 1.2064 1.6909 1.4368 1.5899 1.7265 2.2945 1.3551 1.4357 1.2167 1.1955 1.0709 1.2293 1.3283 1.5253 1.5446 1.3502 1.3861 2.6795 1.5116 1.3503 1.3615 1.3716 1.3599 1.3695 1.3415 1.4047 1.4506 9.3232 7.3585 5.4782 5.4723 5.4540 5.5663 5.4680 5.6253 5.8380 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