Gaussian 09 GINC-KIMIK2019 CBGUSER 000247727 EM64L-G09RevD.01 25-Jan-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 126.0917 0 1 AuxInfo=1/0/N:10,9,6,8,5,7,4,3,2,1/CRV:2.3,6.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4s5;s3;s2;s7s8;s7;s3;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12503.inp" -scrdir="/scratch/" chk=000247727.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 000247727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 4 23 3 5 8 4 7 11 6 12 6 13 14 15 16 9 10 9 17 18 19 20 21 22 1.4389 0.9739 1.5147 1.4969 1.5123 1.5542 1.5218 1.1152 1.5355 1.1084 1.5406 1.1049 1.1137 1.1085 1.1013 1.3423 1.4799 1.5096 1.112 1.1065 1.0745 1.0988 1.1008 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 6 2 2 2 6 6 13 4 4 4 5 5 15 3 3 9 2 2 2 9 9 17 7 7 8 7 7 7 20 20 21 1 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 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 23 5 8 8 4 7 11 7 11 11 3 6 12 6 12 12 6 13 14 13 14 14 5 15 16 15 16 16 9 10 10 9 17 18 17 18 18 8 19 19 20 21 22 21 22 22 111.0798 107.471 106.5456 114.6095 108.1927 105.3159 107.2471 112.8412 110.7625 112.1023 111.1489 105.2748 107.5127 106.8554 112.8762 112.9516 108.9796 112.4032 105.8598 112.0598 110.3763 106.9651 106.3811 109.5609 111.1277 111.3185 111.7966 106.6978 110.6692 120.8423 128.4838 105.6613 106.5517 113.8419 111.3912 111.8065 107.5216 111.2188 128.1715 120.6013 112.0533 111.0379 112.1511 107.375 107.0495 106.8799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 23 23 23 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 7 7 7 11 11 11 2 2 4 4 11 11 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 3 3 10 10 3 3 3 9 9 9 2 2 17 17 18 18 1 1 1 2 2 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 3 3 3 3 3 3 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 7 8 8 8 8 8 8 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 9 3 6 12 4 7 11 4 7 11 6 13 14 6 13 14 9 17 18 9 17 18 1 6 12 1 6 12 1 6 12 9 10 9 10 9 10 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 8 19 8 19 20 21 22 20 21 22 7 19 7 19 7 19 -56.1218 -171.458 67.8746 9.9967 130.9042 -109.5244 -113.2971 7.6104 127.1818 -14.8711 -139.717 103.8458 103.3283 -21.5176 -137.9548 -7.0592 -125.6462 116.0125 -125.7809 115.6321 -2.7091 -115.7567 -1.4035 123.3518 128.1316 -117.5153 7.2401 1.5249 115.878 -119.3667 -5.5315 173.7441 112.2829 -68.4414 -121.8278 57.4479 110.8263 -9.6107 -127.2691 -7.4377 -127.8747 114.4669 -132.1471 107.4159 -10.2425 13.9006 133.197 -107.578 138.9473 -101.7563 17.4687 -101.9503 17.346 136.5711 1.0729 -179.988 -178.1326 0.8065 55.2382 -64.8295 175.6672 -125.6276 114.3048 -5.1986 3.8399 -175.1911 119.1537 -59.8773 -120.5158 60.4533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3655 LenP2D= 13270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.03D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00428 0.00927 0.00948 0.01076 0.01172 0.01665 0.01767 0.02411 0.03514 0.03948 0.04657 0.05092 0.05295 0.05559 0.05716 0.06273 0.06424 0.06634 0.06772 0.07139 0.07244 0.07358 0.07487 0.08239 0.08326 0.08633 0.09943 0.10706 0.12872 0.14665 0.15997 0.16005 0.16024 0.16301 0.19016 0.19366 0.21761 0.22310 0.24621 0.24926 0.27065 0.28370 0.29152 0.30438 0.31040 0.31354 0.32077 0.32220 0.32411 0.32763 0.32834 0.32960 0.33156 0.33479 0.33613 0.33737 0.33848 0.34603 0.36717 0.40461 0.52189 0.53774 RFO step: Lambda=-1.02413109D-07. 1 2 3 0.00134024 0.00000148 0.00000000 0.00000833 0.00000824 0.00000824 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.79116 1.87239 2.84585 2.81687 2.83664 2.98833 2.88097 2.10323 2.90951 2.09537 2.93839 2.08534 2.08840 2.08364 2.09000 2.56802 2.84773 2.86696 2.09654 2.10768 2.06798 2.09389 2.09448 2.08500 1.90198 1.86216 1.89402 2.02809 1.86469 1.82845 1.94223 2.00241 1.88394 1.94099 1.95416 1.85897 1.91281 1.81766 1.94863 1.96872 1.83179 1.93133 1.91179 1.98594 1.91217 1.88980 1.78890 1.93449 1.91566 1.99067 1.92680 1.90443 1.92065 2.12509 2.23706 1.82141 1.93676 1.95187 1.95002 1.94297 1.86277 1.94824 2.19038 2.14435 1.94838 1.93599 1.94960 1.86066 1.88256 1.88285 -0.95728 -2.93346 1.21495 0.20910 2.34057 -1.84340 -1.98853 0.14294 2.24216 -0.55673 -2.70610 1.49485 1.55759 -0.59179 -2.67402 -0.13869 -2.24158 1.96374 -2.23594 1.94435 -0.13352 -1.78270 0.21897 2.34833 2.48241 -1.79910 0.33026 0.30776 2.30943 -1.84440 -0.09283 3.02110 1.94606 -1.22319 -2.19287 0.92106 1.52897 -0.60174 -2.70663 -0.53909 -2.66981 1.50849 -2.65512 1.49734 -0.60754 0.68591 2.77796 -1.35372 2.79976 -1.39138 0.76013 -1.36540 0.72664 2.87816 0.00646 3.12596 -3.10521 0.01428 1.00346 -1.06895 3.11296 -2.17119 2.03959 -0.06169 0.08274 -3.03743 2.17675 -0.94343 -2.02563 1.13738 0.00009 0.00001 0.00001 0.00002 0.00001 -0.00005 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00018 0.00009 0.00000 0.00006 0.00009 -0.00036 0.00006 -0.00001 0.00019 0.00004 -0.00002 0.00007 -0.00008 0.00006 -0.00010 0.00000 0.00009 -0.00007 -0.00002 -0.00005 0.00005 0.00002 0.00001 -0.00001 -0.00032 0.00009 0.00006 0.00011 0.00018 -0.00008 -0.00007 -0.00012 0.00021 -0.00011 0.00017 0.00001 -0.00011 0.00030 -0.00012 -0.00023 0.00029 -0.00024 -0.00010 0.00004 0.00013 -0.00012 0.00033 -0.00033 0.00001 -0.00006 0.00013 -0.00007 0.00001 0.00003 -0.00004 -0.00007 -0.00005 -0.00018 -0.00001 0.00020 0.00010 0.00005 -0.00024 0.00018 -0.00005 -0.00007 -0.00006 0.00002 0.00008 0.00011 0.00083 0.00037 0.00071 0.00049 0.00039 0.00017 0.00027 0.00018 -0.00004 0.00071 0.00062 0.00098 0.00090 0.00081 0.00117 -0.00008 0.00000 0.00003 -0.00028 -0.00020 -0.00017 -0.00179 -0.00152 -0.00168 -0.00174 -0.00147 -0.00163 -0.00167 -0.00141 -0.00156 -0.00023 -0.00024 -0.00013 -0.00014 -0.00003 -0.00004 0.00223 0.00228 0.00257 0.00189 0.00193 0.00222 0.00196 0.00201 0.00230 -0.00168 -0.00190 -0.00193 -0.00176 -0.00198 -0.00201 -0.00179 -0.00200 -0.00204 0.00019 0.00007 0.00020 0.00008 0.00014 0.00021 0.00016 0.00014 0.00020 0.00016 -0.00007 0.00005 -0.00019 -0.00006 0.00007 0.00019 0.00022 0.00000 -0.00004 0.00008 0.00006 -0.00019 0.00001 0.00007 0.00013 -0.00007 -0.00007 -0.00005 0.00014 -0.00010 0.00009 0.00002 -0.00008 -0.00005 -0.00002 0.00006 -0.00007 -0.00002 -0.00004 -0.00002 0.00011 0.00008 -0.00005 -0.00005 0.00002 0.00001 -0.00001 0.00002 -0.00004 0.00000 -0.00015 0.00001 -0.00036 0.00006 0.00036 0.00009 -0.00005 0.00023 0.00004 -0.00002 -0.00014 -0.00005 0.00012 -0.00012 0.00013 -0.00008 0.00007 -0.00011 -0.00002 0.00002 0.00000 0.00000 -0.00007 0.00032 -0.00001 -0.00012 -0.00011 -0.00001 -0.00012 0.00014 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00003 0.00260 0.00260 0.00269 0.00023 0.00027 0.00028 0.00028 0.00032 0.00032 0.00003 -0.00004 -0.00015 -0.00001 -0.00008 -0.00019 -0.00050 -0.00045 -0.00048 -0.00052 -0.00048 -0.00050 -0.00038 -0.00040 -0.00006 -0.00042 -0.00045 -0.00010 -0.00040 -0.00042 -0.00008 0.00000 0.00010 0.00005 0.00014 0.00001 0.00010 0.00023 0.00032 0.00044 0.00037 0.00046 0.00058 -0.00015 -0.00007 0.00005 -0.00031 -0.00041 -0.00055 -0.00007 -0.00017 -0.00031 -0.00026 -0.00036 -0.00051 -0.00034 -0.00019 -0.00044 -0.00029 0.00078 0.00075 0.00075 0.00089 0.00086 0.00086 0.00052 0.00038 0.00043 0.00029 0.00021 0.00007 0.00041 0.00009 -0.00004 0.00014 0.00015 -0.00054 0.00007 0.00006 0.00033 -0.00003 -0.00009 0.00002 0.00006 -0.00004 0.00000 0.00001 0.00001 -0.00013 -0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00021 0.00016 0.00000 0.00005 0.00021 -0.00007 -0.00009 -0.00011 0.00016 -0.00011 0.00002 0.00002 -0.00047 0.00039 0.00023 -0.00015 0.00027 -0.00002 -0.00006 0.00001 -0.00002 -0.00017 0.00049 -0.00046 0.00014 -0.00016 0.00020 -0.00016 0.00000 0.00005 -0.00004 -0.00006 -0.00012 0.00013 -0.00002 0.00009 -0.00001 0.00004 -0.00036 0.00032 -0.00006 -0.00008 -0.00011 0.00005 0.00008 0.00013 0.00344 0.00295 0.00340 0.00072 0.00066 0.00045 0.00056 0.00050 0.00029 0.00073 0.00057 0.00083 0.00089 0.00072 0.00098 -0.00058 -0.00044 -0.00044 -0.00082 -0.00069 -0.00068 -0.00217 -0.00192 -0.00173 -0.00216 -0.00191 -0.00173 -0.00207 -0.00182 -0.00163 -0.00023 -0.00014 -0.00007 0.00001 -0.00002 0.00006 0.00247 0.00260 0.00301 0.00226 0.00239 0.00280 0.00181 0.00194 0.00235 -0.00199 -0.00231 -0.00249 -0.00182 -0.00214 -0.00233 -0.00205 -0.00237 -0.00255 -0.00014 -0.00012 -0.00024 -0.00021 0.00093 0.00096 0.00092 0.00103 0.00106 0.00102 0.00044 0.00043 0.00024 0.00023 0.00027 0.00026 2.79157 1.87248 2.84580 2.81701 2.83678 2.98779 2.88104 2.10330 2.90984 2.09534 2.93830 2.08536 2.08846 2.08360 2.08999 2.56803 2.84774 2.86683 2.09650 2.10769 2.06796 2.09389 2.09445 2.08496 1.90177 1.86232 1.89402 2.02815 1.86490 1.82839 1.94214 2.00230 1.88410 1.94089 1.95417 1.85898 1.91234 1.81806 1.94886 1.96857 1.83205 1.93131 1.91173 1.98595 1.91216 1.88963 1.78939 1.93404 1.91579 1.99051 1.92699 1.90427 1.92064 2.12514 2.23702 1.82135 1.93664 1.95200 1.95000 1.94305 1.86276 1.94828 2.19002 2.14466 1.94832 1.93591 1.94949 1.86071 1.88264 1.88298 -0.95384 -2.93051 1.21835 0.20983 2.34123 -1.84295 -1.98797 0.14344 2.24244 -0.55599 -2.70553 1.49567 1.55848 -0.59106 -2.67304 -0.13926 -2.24202 1.96330 -2.23676 1.94366 -0.13420 -1.78487 0.21705 2.34660 2.48025 -1.80102 0.32853 0.30569 2.30761 -1.84603 -0.09305 3.02096 1.94599 -1.22318 -2.19289 0.92112 1.53144 -0.59915 -2.70362 -0.53683 -2.66742 1.51129 -2.65332 1.49928 -0.60519 0.68393 2.77565 -1.35620 2.79793 -1.39353 0.75780 -1.36745 0.72427 2.87561 0.00632 3.12584 -3.10545 0.01407 1.00438 -1.06799 3.11387 -2.17016 2.04065 -0.06067 0.08319 -3.03700 2.17699 -0.94320 -2.02535 1.13764 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.007093 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.557552e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 4 23 3 5 8 4 7 11 6 12 6 13 14 15 16 9 10 9 17 18 19 20 21 22 1.477 0.9908 1.506 1.4906 1.5011 1.5814 1.5245 1.113 1.5396 1.1088 1.5549 1.1035 1.1051 1.1026 1.106 1.3589 1.507 1.5171 1.1094 1.1153 1.0943 1.108 1.1084 1.1033 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 2 4 4 7 1 1 1 3 3 6 2 2 2 6 6 13 4 4 4 5 5 15 3 3 9 2 2 2 9 9 17 7 7 8 7 7 7 20 20 21 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 23 23 23 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 2 2 2 7 7 7 11 11 11 2 2 4 4 11 11 1 1 1 3 3 3 12 12 12 2 2 2 13 13 13 14 14 14 3 3 10 10 3 3 3 9 9 9 2 2 17 17 18 1 1 1 2 2 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 3 3 3 3 3 3 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 7 8 8 8 8 8 4 4 4 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 9 9 9 9 9 3 6 12 4 7 11 4 7 11 6 13 14 6 13 14 9 17 18 9 17 18 1 6 12 1 6 12 1 6 12 9 10 9 10 9 10 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 8 19 8 19 20 21 22 20 21 22 7 19 7 19 7 -54.8478 -168.0752 69.6116 11.9808 134.1047 -105.6188 -113.9342 8.1897 128.4662 -31.8981 -155.0483 85.6484 89.2433 -33.9069 -153.2102 -7.9461 -128.4331 112.5141 -128.1101 111.4029 -7.6499 -102.1414 12.5458 134.5493 142.2318 -103.081 18.9224 17.6333 132.3205 -105.6761 -5.3186 173.0965 111.501 -70.0838 -125.6421 52.7731 87.6038 -34.4774 -155.0782 -30.8876 -152.9688 86.4304 -152.1273 85.7915 -34.8093 39.2998 159.1651 -77.5622 160.4143 -79.7204 43.5523 -78.2319 41.6334 164.9062 0.3702 179.1042 -177.9156 0.8184 57.4938 -61.2461 178.3592 -124.4002 116.8599 -3.5347 4.7409 -174.0321 124.7184 -54.0546 -116.0599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,9,6,8,5,7,4,3,2,1/CRV:2.3,6.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4s5;s3;s2;s7s8;s7;s3;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.468900 0.000000 2.469766 1.514673 0.000000 1.438924 2.485902 1.554192 0.000000 3.329956 1.496943 2.428273 2.462844 0.000000 2.364812 2.472762 2.481355 1.535477 1.540643 0.000000 3.631715 2.414068 1.521777 2.562714 3.540605 3.569221 0.000000 4.682724 1.512256 2.426059 3.447061 2.532421 3.441147 2.355334 0.000000 4.678329 2.407974 2.357914 3.427445 3.570147 3.973214 1.342344 1.509596 0.000000 4.011234 3.824206 2.610586 3.262645 4.863247 4.579473 1.479917 3.804641 2.542535 0.000000 2.486950 2.130634 1.115215 2.210900 3.074998 3.212376 2.199233 3.206573 3.137987 2.925726 0.000000 2.063722 3.281917 2.232362 1.108410 3.319916 2.216667 2.608236 3.878866 3.508341 2.945350 2.973411 0.000000 4.335442 2.173095 3.318546 3.346577 1.104891 2.207488 4.148297 2.609961 3.845837 5.534990 4.073377 4.015795 0.000000 3.520422 2.095776 3.010904 3.077888 1.113667 2.192861 4.323510 3.336990 4.445262 5.599498 3.303092 4.083546 1.783009 0.000000 2.320167 3.313438 3.281465 2.174010 2.200959 1.108536 4.524700 4.452306 5.036133 5.421177 3.755995 2.870764 2.847637 2.352378 0.000000 3.170542 3.140068 3.195720 2.188536 2.201488 1.101326 3.926615 3.700725 4.150319 4.880150 4.095842 2.371740 2.384885 3.024787 1.772946 0.000000 5.506751 2.116983 3.187110 4.395111 3.202801 4.362096 3.108884 1.112010 2.177152 4.484843 3.701431 4.917120 3.196602 3.753599 5.290300 4.706184 0.000000 5.146829 2.205464 3.183981 3.815351 2.606946 3.451141 3.117359 1.106516 2.178135 4.509130 4.102750 4.127495 2.245108 3.529575 4.471333 3.410596 1.789369 0.000000 5.672578 3.425628 3.408238 4.403493 4.537232 4.931798 2.176989 2.254980 1.074513 2.944148 4.137123 4.318738 4.657400 5.440069 6.018765 4.962381 2.651149 2.657612 0.000000 3.588745 4.255533 2.893108 2.989673 5.018396 4.391673 2.149110 4.424217 3.290742 1.098810 3.256742 2.392228 5.726639 5.764737 5.124828 4.609088 5.252954 4.987178 3.748152 0.000000 4.203326 4.205067 2.944704 3.765256 5.353092 5.165036 2.138118 4.368070 3.224091 1.100798 2.832857 3.645400 6.136541 5.921823 5.899382 5.640565 4.872516 5.228295 3.648121 1.772443 0.000000 5.057352 4.558014 3.542894 4.202220 5.635045 5.407505 2.150914 4.193327 2.731656 1.099600 3.940057 3.749116 6.166388 6.454431 6.321395 5.554133 4.800664 4.798398 2.708687 1.767772 1.767433 0.000000 0.973930 3.896100 2.642095 2.006770 4.069133 3.239546 3.588757 5.036630 4.797847 3.651642 2.384993 2.392836 5.105907 4.257110 3.291842 4.007839 5.805041 5.638868 5.742425 3.202971 3.642818 4.721396 0.000000 1.8055050 1.3799762 0.8796109 -9.90805 -9.90486 -9.89486 -9.89121 -9.88562 -0.93524 -0.84403 -0.73410 -0.69941 -0.64531 -0.64382 -0.58515 -0.51971 -0.51551 -0.48702 -0.46513 -0.42241 -0.41515 -0.39196 -0.38432 -0.37655 -0.36334 -0.34888 -0.33827 -0.32985 -0.31303 -0.31098 -0.30164 -0.28074 -0.26442 -0.21770 -0.20750 -0.15329 -0.01030 0.04098 0.08075 0.08423 0.09363 0.10338 0.11410 0.12183 0.12700 0.13551 0.14784 0.15322 0.16392 0.16837 0.17428 0.18581 0.19389 0.20209 0.20396 0.22878 0.23930 0.25164 0.26036 0.26510 0.27497 0.28339 0.30053 0.30945 0.32840 0.33447 0.35800 0.37218 0.37763 0.38846 0.39508 0.40619 0.42375 0.43130 0.44562 0.45724 0.46849 0.48981 0.50575 0.52006 0.53355 0.55709 0.57192 0.60575 0.65837 0.68119 0.70739 0.75483 0.79598 0.84357 0.86496 0.87558 0.89638 0.90806 0.94698 0.96333 0.97255 1.00464 1.02011 1.04660 1.07168 1.09409 1.09720 1.11978 1.14103 1.16417 1.19211 1.21258 1.25000 1.28715 1.38509 1.47141 1.59267 1.72812 22.37245 22.50146 22.56500 22.61506 22.62968 22.66390 22.68754 22.75321 31.55953 41.52389 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 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 -18.74999 -13.97799 -9.94518 -9.92012 -9.91287 -9.90805 -9.90486 -9.89486 -9.89121 -9.88562 -0.93524 -0.84403 -0.73410 -0.69941 -0.64531 -0.64382 -0.58515 -0.51971 -0.51551 -0.48702 -0.46513 -0.42241 -0.41515 -0.39196 -0.38432 -0.37655 -0.36334 -0.34888 -0.33827 -0.32985 -0.31303 -0.31098 -0.30164 -0.28074 -0.26442 -0.21770 -0.20750 -0.15329 -0.01030 0.04098 0.08075 0.08423 0.09363 0.10338 0.11410 0.12183 0.12700 0.13551 0.14784 0.15322 0.16392 0.16837 0.17428 0.18581 0.19389 0.20209 0.20396 0.22878 0.23930 0.25164 0.26036 0.26510 0.27497 0.28339 0.30053 0.30945 0.32840 0.33447 0.35800 0.37218 0.37763 0.38846 0.39508 0.40619 0.42375 0.43130 0.44562 0.45724 0.46849 0.48981 0.50575 0.52006 0.53355 0.55709 0.57192 0.60575 0.65837 0.68119 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0.52426 -0.16797 -0.18736 -0.30186 0.10075 -0.01651 0.03526 0.06639 0.20344 -0.15388 0.02940 0.04038 0.01688 -0.19240 -0.10069 -0.02172 0.28622 0.18638 -0.09223 0.19249 -0.09645 0.46304 0.01207 -0.00539 -0.15322 0.42493 0.38408 0.08026 0.02275 -0.00265 -0.47463 -0.41145 -1.26945 0.34437 -0.89543 0.59272 0.09487 -0.84362 -0.72961 -0.47080 0.09998 0.43360 0.00358 0.03451 0.28048 0.11170 0.15469 -0.07509 -0.24747 -0.15463 0.06535 -0.09981 0.03624 -0.30304 -0.18552 -0.26917 -0.01788 -0.03587 0.00700 0.00358 0.02339 0.04057 -0.00937 -0.02785 -0.02019 -0.02248 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13230 0.85950 0.94414 0.90099 1.13902 1.08763 1.23469 0.41759 0.30045 0.42924 1.15956 0.83068 0.84627 0.75950 0.88565 0.89154 1.18735 0.07197 0.08915 0.39075 1.17441 0.81393 0.73426 0.63232 0.88842 0.79672 0.90506 0.04507 0.11964 0.20565 1.17448 0.81404 0.75106 0.53940 0.83784 0.83601 0.87040 0.06686 0.12119 0.07357 1.17437 0.81421 0.73630 0.61453 0.82108 0.90853 0.89522 0.11664 0.15083 0.19531 1.17428 0.81418 0.72910 0.61511 0.90754 0.85595 0.91354 0.20184 0.06915 0.18836 1.17442 0.81403 0.75978 0.33026 0.87129 0.92255 0.78747 -0.10269 -0.10724 0.13575 1.17436 0.81419 0.73798 0.63098 0.81828 0.90219 0.91096 0.07926 0.13388 0.19541 1.17439 0.81407 0.75070 0.53115 0.91015 0.90344 0.80223 0.21247 0.06733 0.25656 1.17415 0.81432 0.72405 0.71628 0.92448 0.90099 0.92801 0.22552 0.18879 0.23714 0.51120 0.23860 0.52039 0.26209 0.51663 0.27175 0.51466 0.25570 0.50647 0.23436 0.51635 0.26996 0.51239 0.26218 0.51468 0.28720 0.52235 0.22019 0.51250 0.26015 0.50965 0.25695 0.51116 0.25051 0.49819 0.16999 -1.8679 -0.6623 1.3370 2.3906 -62.7451 -56.0855 -62.2023 3.8642 0.2779 4.2355 -2.4008 4.2588 -1.8580 3.8642 0.2779 4.2355 -13.4456 -4.9180 -5.7606 -5.8683 15.2268 1.8274 3.1917 -4.1535 -4.4618 1.6024 -947.0255 -678.8155 -177.3297 20.4639 -30.6618 -17.2327 26.8373 -13.9929 11.9285 -293.5713 -190.1822 -144.3923 3.1537 -10.5085 -4.2802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,9,6,8,5,7,4,3,2,1/CRV:2.3,6.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4s5;s3;s2;s7s8;s7;s3;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.374872 0.000000 2.535660 1.505956 0.000000 1.477019 2.479580 1.581358 0.000000 3.066137 1.490625 2.404073 2.413365 0.000000 2.417578 2.415765 2.461940 1.539646 1.554927 0.000000 3.804529 2.400459 1.524544 2.615726 3.540683 3.437760 0.000000 4.655968 1.501083 2.440732 3.467328 2.539898 3.247066 2.380766 0.000000 4.782467 2.384218 2.364565 3.474099 3.578262 3.769747 1.358937 1.517132 0.000000 4.338462 3.842539 2.648322 3.365558 4.895078 4.513155 1.506955 3.853728 2.578562 0.000000 2.523276 2.173319 1.112983 2.196309 3.062396 3.281906 2.188781 3.261020 3.158569 2.917246 0.000000 2.123591 3.333568 2.241409 1.108825 3.377802 2.218805 2.680861 4.007347 3.643096 3.008835 2.866567 0.000000 4.117172 2.144823 3.345978 3.403356 1.103514 2.240459 4.245836 2.652729 3.948787 5.678443 4.066606 4.258960 0.000000 2.888109 2.131928 2.862604 2.793609 1.105135 2.188542 4.236363 3.430524 4.451348 5.496617 3.154950 3.871731 1.789975 0.000000 2.488296 3.391993 3.406312 2.189538 2.243071 1.102614 4.469764 4.304613 4.869093 5.422194 4.059303 2.743926 2.769561 2.483663 0.000000 3.347618 2.812701 2.919912 2.178307 2.199937 1.105978 3.428428 3.118146 3.510989 4.481348 3.927004 2.423174 2.503482 3.095384 1.799348 0.000000 5.509542 2.162408 3.255588 4.449206 3.226094 4.219372 3.168526 1.109440 2.186038 4.565077 3.843830 5.057114 3.155714 3.943583 5.230412 4.157064 0.000000 5.029714 2.177743 3.158406 3.766693 2.596465 3.129752 3.114824 1.115338 2.185476 4.530891 4.118379 4.223688 2.344705 3.630119 4.099056 2.711337 1.785268 0.000000 5.811419 3.432903 3.425141 4.466484 4.586987 4.726959 2.184352 2.302387 1.094326 2.940532 4.158790 4.473276 4.823531 5.501609 5.813238 4.299818 2.674621 2.730399 0.000000 3.994945 4.289429 2.948417 3.114052 5.067111 4.355792 2.174824 4.473503 3.322267 1.108039 3.258446 2.443955 5.906210 5.639076 5.115312 4.315496 5.331925 4.991345 3.739583 0.000000 4.499590 4.216502 2.962969 3.830590 5.354108 5.129506 2.166183 4.425972 3.276387 1.108351 2.802031 3.624388 6.219327 5.778764 5.995849 5.288889 4.986251 5.262060 3.673537 1.777140 0.000000 5.393416 4.561915 3.573808 4.316409 5.671366 5.304853 2.172098 4.227685 2.755969 1.103332 3.928550 3.872022 6.330274 6.378225 6.250873 5.084765 4.843197 4.823173 2.681713 1.787480 1.787920 0.000000 0.990828 3.775348 2.676160 2.028559 3.792467 3.281262 3.810335 5.036343 4.957710 4.072467 2.310198 2.449643 4.884705 3.582530 3.466799 4.137075 5.829219 5.572612 5.950961 3.732554 4.013363 5.165845 0.000000 1.8592619 1.3219656 0.8871296 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3657 LenP2D= 13265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.17D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.782051481650 -441.838970032562 -0.056918550912 -441.977151556759 -0.138181524197 -441.981832693654 -0.004681136895 -441.984891195728 -0.003058502075 -441.984974263695 -0.000083067966 -441.984998103702 -0.000023840007 -441.984999427384 -0.000001323683 -441.985104109398 -0.000104682013 -441.985104284873 -0.000000175476 -441.985104282436 0.000000002437 -441.985104290196 -0.000000007760 -441.985104290546 -0.000000000350 -441.985104290568 -0.000000000022 -441.985104290575 -0.000000000007 -441.985104291 15 4.401058320172e+02 -2.149337863372e+03 7.075445472081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34875780e-01 -2.60558308e-01 5.25999599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024666468 -0.009555767 -0.006718844 -0.008149456 -0.001001190 0.021955360 -0.005090884 0.009768960 -0.005266466 0.003002977 -0.001473255 0.000939343 0.009081243 0.006128118 -0.019176487 0.004026565 0.001661784 0.009700787 0.007339294 -0.002232667 -0.005484887 -0.001092252 0.006141992 -0.015652416 0.008357950 0.013874165 -0.001909470 -0.009809441 -0.008546865 0.001253030 0.000955427 -0.005622538 0.005345080 -0.004301456 0.005066905 0.002113616 -0.003362773 0.000942486 -0.001526487 0.001335199 -0.000215470 0.006115056 -0.004484136 -0.001874412 0.000127271 -0.002472139 0.001017542 0.002045174 -0.003327994 0.002244128 0.004991238 0.003319173 0.001614074 0.002435573 -0.013297617 -0.000824204 0.005223883 0.003675912 -0.004423204 0.002254300 0.000639386 -0.003267057 -0.004117070 -0.002549482 0.000828598 0.001432709 -0.008461964 -0.010252121 -0.006080291 0.024666468 0.007242155 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -441.995190924707 -441.995213994998 -0.000023070291 -441.995212940364 0.000001054634 -441.995214548063 -0.000001607699 -441.995214562229 -0.000000014166 -441.995214565136 -0.000000002907 -441.995214565465 -0.000000000329 -441.995214565482 -0.000000000018 -441.995214565479 0.000000000004 -441.995214565 9 4.397739019323e+02 -2.146762046152e+03 7.064397824868e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 939524096 MDV= 907444360 LenX= 907444360 LenY= 907428043 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= 8001 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 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 -18.754269 -13.978806 -9.946808 -9.924522 -9.918676 -9.909264 -9.909211 -9.898520 -9.896481 -9.888527 -0.922303 -0.848001 -0.730754 -0.697922 -0.643078 -0.640791 -0.584214 -0.519614 -0.512625 -0.482980 -0.460063 -0.421223 -0.417595 -0.392323 -0.380497 -0.371962 -0.361595 -0.345079 -0.337843 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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 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 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 H 1S|2S|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 1.13237 0.85945 0.94600 0.92089 1.11501 1.14640 1.17073 0.42361 0.35779 0.38171 1.15946 0.83082 0.83716 0.74586 0.89067 0.89458 1.20613 0.06599 0.08579 0.38724 1.17442 0.81396 0.73231 0.63524 0.88235 0.79994 0.90130 0.04506 0.07578 0.22224 1.17453 0.81403 0.74742 0.55646 0.79845 0.87486 0.84544 0.05660 0.15857 0.06239 1.17437 0.81422 0.73644 0.62398 0.81744 0.91848 0.88717 0.10362 0.18090 0.19144 1.17430 0.81418 0.72969 0.61693 0.92112 0.85056 0.89376 0.24279 0.07030 0.13692 1.17446 0.81406 0.75897 0.35501 0.86137 0.91327 0.78567 -0.09621 -0.09247 0.13957 1.17436 0.81422 0.73676 0.63423 0.82943 0.90161 0.89953 0.08426 0.13570 0.18788 1.17443 0.81410 0.75040 0.54045 0.89871 0.89586 0.79913 0.20850 0.06388 0.25733 1.17419 0.81434 0.72284 0.72671 0.91691 0.89162 0.92338 0.22083 0.19189 0.23459 0.51451 0.24756 0.51873 0.26861 0.51687 0.26251 0.51534 0.23920 0.50926 0.24392 0.51288 0.27893 0.51375 0.26090 0.51121 0.29231 0.51386 0.24123 0.50837 0.26710 0.50685 0.26351 0.50954 0.25528 0.49039 0.17798 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 O N C C C C C C C C H H H H H H H H H H H H H -0.453959 -0.103701 -0.282589 -0.088769 -0.448045 -0.450553 0.386295 -0.397978 -0.402776 -0.817317 0.237935 0.212654 0.220626 0.245466 0.246816 0.208188 0.225350 0.196476 0.244908 0.224532 0.229642 0.235171 0.331629 0.00000 -7.46188417e-01 -2.89054814e-01 4.62723515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8966 -0.7347 1.1761 2.3495 -63.8093 -55.5137 -62.1128 3.1457 -0.2610 4.6313 -3.3307 4.9649 -1.6342 3.1457 -0.2610 4.6313 -20.9760 -3.4995 -6.1977 -3.4259 13.5133 2.7180 3.5174 -6.8971 -5.8218 2.4436 -986.1371 -651.2521 -196.5357 22.3959 -9.2301 -22.3696 20.0123 0.9816 9.5259 -283.4906 -192.4722 -139.2470 3.3808 -7.6103 -8.6956 0 -441.9952146 6.115E-9 4.024E-5 -2.4763239,3.6913018,-1.2149778,2.3387734,-0.1940565,3.4432684 C01 [X(C8H13N1O1)] -0.7461884 -0.2890548 0.4627235 @ 0.000073338 -0.000089077 0.000012614 -0.000024425 -0.000046304 -0.000071762 0.000063194 -0.000018701 0.000031204 -0.000208770 0.000053615 0.000031357 -0.000035095 0.000054888 0.000079865 0.000065002 0.000038136 -0.000058824 -0.000021406 -0.000029918 -0.000001183 -0.000006762 -0.000017608 -0.000010237 0.000028285 0.000057601 0.000030615 -0.000005311 -0.000008646 0.000013512 -0.000006909 -0.000011596 -0.000019577 0.000053087 -0.000002759 0.000000974 0.000007090 -0.000003334 -0.000017492 0.000013208 -0.000008545 -0.000027939 -0.000012550 -0.000001628 -0.000017480 0.000015263 0.000009743 0.000013495 0.000005644 -0.000003714 -0.000000112 -0.000011482 0.000012610 0.000009964 0.000006563 -0.000027464 -0.000009697 0.000000788 0.000012431 0.000019256 0.000009852 -0.000001682 0.000022429 0.000007154 0.000009216 0.000008050 -0.000015760 0.000022735 -0.000039033 126.0917 AuxInfo=1/0/N:10,9,6,8,5,7,4,3,2,1/CRV:2.3,6.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4s5;s3;s2;s7s8;s7;s3;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247727 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,9,6,8,5,7,4,3,2,1/CRV:2.3,6.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4s5;s3;s2;s7s8;s7;s3;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13042.inp" -scrdir="/scratch/" chk=000247727-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 000247727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000286 0.000051 0.013455 0.004063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447809e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 558.5531404711 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:10,9,6,8,5,7,4,3,2,1/CRV:2.3,6.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4s5;s3;s2;s7s8;s7;s3;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.374872 0.000000 2.535660 1.505957 0.000000 1.477019 2.479580 1.581358 0.000000 3.066137 1.490624 2.404073 2.413364 0.000000 2.417578 2.415765 2.461940 1.539646 1.554926 0.000000 3.804529 2.400459 1.524544 2.615727 3.540683 3.437760 0.000000 4.655969 1.501083 2.440733 3.467328 2.539898 3.247066 2.380765 0.000000 4.782467 2.384219 2.364565 3.474099 3.578262 3.769747 1.358936 1.517133 0.000000 4.338461 3.842540 2.648322 3.365559 4.895077 4.513155 1.506955 3.853728 2.578562 0.000000 2.523275 2.173320 1.112983 2.196309 3.062396 3.281906 2.188781 3.261021 3.158569 2.917246 0.000000 2.123590 3.333568 2.241408 1.108825 3.377802 2.218805 2.680861 4.007348 3.643096 3.008835 2.866567 0.000000 4.117172 2.144824 3.345979 3.403356 1.103515 2.240459 4.245837 2.652729 3.948788 5.678444 4.066607 4.258960 0.000000 2.888110 2.131928 2.862606 2.793609 1.105135 2.188542 4.236363 3.430525 4.451349 5.496618 3.154950 3.871731 1.789975 0.000000 2.488297 3.391993 3.406312 2.189538 2.243070 1.102614 4.469764 4.304614 4.869093 5.422194 4.059303 2.743926 2.769561 2.483664 0.000000 3.347618 2.812701 2.919912 2.178307 2.199937 1.105978 3.428428 3.118146 3.510990 4.481348 3.927004 2.423174 2.503482 3.095385 1.799347 0.000000 5.509542 2.162407 3.255588 4.449205 3.226094 4.219372 3.168525 1.109440 2.186038 4.565077 3.843830 5.057113 3.155715 3.943583 5.230412 4.157065 0.000000 5.029713 2.177742 3.158406 3.766693 2.596465 3.129752 3.114823 1.115338 2.185476 4.530891 4.118379 4.223688 2.344705 3.630119 4.099055 2.711337 1.785268 0.000000 5.811419 3.432903 3.425140 4.466484 4.586987 4.726958 2.184351 2.302386 1.094326 2.940532 4.158790 4.473275 4.823531 5.501609 5.813238 4.299818 2.674621 2.730399 0.000000 3.994945 4.289430 2.948417 3.114054 5.067111 4.355793 2.174825 4.473503 3.322267 1.108039 3.258446 2.443955 5.906211 5.639077 5.115313 4.315496 5.331925 4.991345 3.739583 0.000000 4.499590 4.216502 2.962968 3.830591 5.354107 5.129506 2.166183 4.425972 3.276386 1.108350 2.802031 3.624388 6.219327 5.778765 5.995848 5.288888 4.986250 5.262059 3.673537 1.777140 0.000000 5.393415 4.561915 3.573808 4.316409 5.671366 5.304853 2.172097 4.227685 2.755968 1.103332 3.928550 3.872021 6.330274 6.378225 6.250872 5.084764 4.843196 4.823172 2.681713 1.787480 1.787920 0.000000 0.990828 3.775348 2.676160 2.028559 3.792466 3.281262 3.810335 5.036343 4.957710 4.072467 2.310198 2.449643 4.884706 3.582531 3.466800 4.137076 5.829219 5.572612 5.950960 3.732554 4.013363 5.165845 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:10,9,6,8,5,7,4,3,2,1/CRV:2.3,6.3/rA:23ONCCCCC3CC3CHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s4s5;s3;s2;s7s8;s7;s3;s4;s5;s5;s6;s6;s8;s8;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8592618 1.3219656 0.8871295 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= 3741 NPrTT= 18777 LenC2= 3657 LenP2D= 13265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.17D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.801080577555 -441.852452413123 -0.051371835567 -441.985686315659 -0.133233902537 -441.991360329898 -0.005674014239 -441.994930401981 -0.003570072082 -441.995131798946 -0.000201396965 -441.995156379207 -0.000024580261 -441.995157933287 -0.000001554079 -441.995213811438 -0.000055878152 -441.995214059015 -0.000000247577 -441.995214044138 0.000000014877 -441.995214079394 -0.000000035256 -441.995214080004 -0.000000000610 -441.995214080068 -0.000000000064 -441.995214080076 -0.000000000008 -441.995214080083 -0.000000000007 -441.995214080 16 4.397739103455e+02 -2.146762105842e+03 7.064398409448e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 939524096 MDV= 907444148 LenX= 907444148 LenY= 907427831 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33099285. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.38D+02 6.24D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 2.97D+01 1.35D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 6.23D-02 2.81D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 1.09D-05 3.77D-04. 35 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 1.13D-09 3.59D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 9.58D-14 2.52D-08. 1 vectors produced by pass 6 Test12= 4.64D-15 1.39D-09 XBig12= 9.92D-17 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 315 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.288 -1.829 103.786 -2.028 4.858 69.883 146.286 -15.139 184.379 -7.367 15.450 118.559 (Enter /mnt/data/applications/G09/g09/l716.exe) PT762.100S 2018-01-25T18:30:03.000+01:00 -18.75427 -13.97880 -9.94681 -9.92452 -9.91867 -9.90926 -9.90921 -9.89852 -9.89648 -9.88853 -0.92230 -0.84800 -0.73075 -0.69792 -0.64308 -0.64079 -0.58421 -0.51961 -0.51262 -0.48298 -0.46006 -0.42122 -0.41759 -0.39232 -0.38050 -0.37196 -0.36159 -0.34508 -0.33784 -0.32758 -0.31440 -0.30989 -0.30602 -0.29218 -0.26901 -0.21965 -0.20678 -0.15363 -0.01566 0.04423 0.07882 0.09032 0.09321 0.10616 0.11260 0.11936 0.12311 0.13173 0.13858 0.15359 0.16288 0.17305 0.17732 0.18414 0.18633 0.19490 0.20704 0.22076 0.22439 0.22723 0.24086 0.25616 0.27021 0.28331 0.28722 0.31565 0.32269 0.33419 0.35005 0.37182 0.38054 0.39046 0.39823 0.40941 0.41271 0.42019 0.44250 0.46278 0.46852 0.47988 0.49640 0.51103 0.52327 0.54927 0.57935 0.59758 0.65082 0.68752 0.70756 0.76261 0.79437 0.84688 0.85883 0.87299 0.89205 0.89530 0.94263 0.95100 0.97218 1.00673 1.03291 1.05026 1.08844 1.09801 1.10324 1.10842 1.14449 1.17920 1.19916 1.23312 1.24246 1.27686 1.37415 1.41978 1.58146 1.71928 22.37559 22.50507 22.55978 22.61065 22.62575 22.65615 22.67143 22.73942 31.55618 41.51673 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 O N C C C C C C C C H H H H H H H H H H H H H -0.453944 -0.103710 -0.282493 -0.088828 -0.448074 -0.450586 0.386263 -0.397931 -0.402808 -0.817306 0.237923 0.212663 0.220627 0.245475 0.246826 0.208208 0.225341 0.196468 0.244911 0.224532 0.229645 0.235167 0.331630 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.122314 -0.103710 -0.044570 0.123835 0.018028 0.004448 0.386263 0.023879 -0.157897 -0.127963 0.00000 -7.52610926e-01 -2.74991557e-01 4.60933665e-01 9.62875793e+01 -1.82947246e+00 1.03786151e+02 -2.02849741e+00 4.85809428e+00 6.98829553e+01 -7.2136 0.0006 0.0008 0.0011 12.1152 18.3032 56.2106 131.3473 160.2462 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.1823 131.2724 160.2417 180.7107 233.8316 250.1674 277.9540 354.4733 388.6815 409.3577 507.9837 537.2542 593.1944 655.9624 678.3296 786.6110 835.1319 864.7242 887.1887 911.9948 926.1877 933.6121 963.8032 985.8420 1012.2002 1021.8958 1041.9699 1056.2385 1087.8737 1103.3085 1133.2167 1159.7309 1173.1539 1191.6404 1223.2165 1251.1076 1256.6534 1279.8435 1298.9594 1310.0280 1318.4253 1326.2894 1363.5350 1397.1072 1446.9093 1463.6177 1470.9659 1474.4712 1484.4221 1680.0205 2903.3738 2919.9426 2961.7603 2968.5708 2979.6668 3008.4596 3015.8850 3030.7834 3074.2943 3083.7964 3093.9466 3159.3117 3556.9209 3.0402 2.7367 1.1736 2.8210 2.0698 1.3377 1.9309 3.9476 2.4369 2.0713 3.2729 3.7028 4.4411 2.9943 4.5833 1.2057 2.6533 4.0220 2.5171 2.8729 2.4935 2.6484 2.0862 1.7764 1.6466 1.7638 1.5854 2.0627 2.3951 2.1194 1.3271 1.2547 1.5290 1.3423 1.5766 1.4628 1.5908 1.3034 1.4159 1.3874 1.4164 2.2451 1.5154 1.2640 1.0975 1.0472 1.0683 1.0790 1.0839 6.9558 1.0688 1.0840 1.0381 1.0911 1.0836 1.0615 1.0659 1.0964 1.1031 1.0975 1.1034 1.0966 1.0660 0.0057 0.0278 0.0178 0.0543 0.0667 0.0493 0.0879 0.2922 0.2169 0.2045 0.4976 0.6297 0.9207 0.7591 1.2425 0.4395 1.0903 1.7719 1.1673 1.4078 1.2602 1.3601 1.1418 1.0172 0.9940 1.0852 1.0142 1.3559 1.6700 1.5200 1.0041 0.9942 1.2399 1.1231 1.3899 1.3490 1.4801 1.2578 1.4076 1.4029 1.4506 2.3268 1.6600 1.4536 1.3537 1.3217 1.3619 1.3822 1.4073 11.5671 5.3083 5.4452 5.3654 5.6654 5.6682 5.6605 5.7121 5.9337 6.1429 6.1495 6.2233 6.4490 7.9459 0.6565 2.6816 1.2983 1.2479 1.3951 89.3507 63.2138 15.1810 3.1141 6.6209 5.1224 0.9069 18.3877 4.8568 3.9813 22.5106 1.2467 1.4243 16.7392 13.1634 36.0927 2.4649 31.4847 1.4806 16.3780 4.0258 4.6699 6.8628 3.3000 35.0960 47.0159 2.4759 6.2646 37.9585 4.1731 5.2146 2.8554 23.8276 6.8639 1.5663 2.1650 4.8577 8.0084 16.0384 13.5645 15.8892 9.0522 3.4608 9.9573 2.5750 94.1309 52.9959 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