Gaussian 09 GINC-KIMIK2027 CBGUSER 000221961 EM64L-G09RevD.01 1-Dec-2017 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 90.0596 0 1 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20667.inp" -scrdir="/scratch/" chk=000221961.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 000221961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 6 6 7 15 4 5 6 8 9 10 11 12 13 14 16 17 18 1.2199 1.3964 1.4766 1.0099 1.5297 1.5287 1.5368 1.1174 1.0958 1.0954 1.0999 1.0948 1.0958 1.1012 1.1018 1.1017 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 12 12 13 1 1 2 2 2 2 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 15 15 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 16 17 18 17 18 18 120.8817 122.6782 116.4251 112.0485 107.9183 108.9519 108.4486 108.6084 110.8795 111.2072 111.901 111.1593 107.7951 107.1934 107.3612 111.4827 111.689 110.961 107.9592 107.5966 106.9364 120.6992 124.3166 114.9834 110.8153 110.9818 110.1788 109.1972 107.7898 107.7725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 6 6 6 15 15 15 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 5 5 8 8 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 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 1 3 1 3 16 17 18 16 17 18 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 1 2 1 2 1 2 0.4228 -179.2668 178.9615 -0.728 -120.3181 118.1779 -1.1122 61.0553 -60.4486 -179.7387 58.452 179.0694 -60.9003 177.7786 -61.6041 58.4263 -61.7523 58.865 178.8954 -54.8488 -175.7218 65.0634 -173.8633 65.2637 -53.9511 65.5554 -55.3176 -174.5324 -75.2573 104.4195 46.3281 -133.9951 165.49 -14.8332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2044 LenP2D= 7553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.76D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00351 0.00382 0.00659 0.01080 0.01661 0.03707 0.04369 0.04689 0.05422 0.05515 0.05537 0.05691 0.05717 0.07159 0.07649 0.14044 0.15689 0.15919 0.16000 0.16000 0.16009 0.16021 0.16058 0.16119 0.16190 0.16508 0.17473 0.22077 0.22784 0.27579 0.28528 0.29679 0.30668 0.31947 0.33127 0.33480 0.33577 0.33643 0.33757 0.34152 0.34186 0.34245 0.34655 0.35541 0.45948 0.47682 0.81368 RFO step: Lambda=-4.60782329D-08. 1 2 3 0.00282374 0.00000434 0.00000000 0.00000255 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.39939 2.62413 2.77366 1.92883 2.93027 2.92710 2.91041 2.09772 2.08870 2.08902 2.08646 2.08865 2.08875 2.08601 2.08977 2.09006 2.08269 2.13685 2.06891 2.07742 1.93687 1.90528 1.89910 1.90878 1.90188 1.91179 1.92698 1.94921 1.91408 1.89024 1.89625 1.88582 1.92826 1.94836 1.91118 1.89089 1.89814 1.88584 2.13496 2.13047 2.01775 1.94393 1.94538 1.86948 1.90181 1.90159 1.90060 0.00157 -3.13498 -3.14107 0.00556 -2.09582 2.05924 -0.01810 1.04684 -1.08129 3.12455 1.00675 3.11098 -1.08219 3.11178 -1.06717 1.02284 -1.08575 1.01848 3.10849 -0.98377 -3.08913 1.10648 -3.08673 1.09109 -0.99648 1.10707 -0.99829 -3.08587 -1.10682 2.02974 1.01531 -2.13131 3.09858 -0.04804 0.00001 0.00001 -0.00003 0.00001 -0.00006 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 0.00003 -0.00028 0.00022 0.00029 -0.00004 0.00004 0.00004 0.00000 0.00007 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00005 -0.00011 0.00007 0.00007 0.00043 0.00028 -0.00041 -0.00015 -0.00024 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00008 0.00001 -0.00006 0.00003 0.00001 0.00022 -0.00022 -0.00010 0.00008 -0.00004 0.00000 0.00012 -0.00006 0.00016 -0.00076 -0.00061 -0.00153 -0.00143 -0.00141 -0.00136 -0.00065 -0.00064 -0.00058 -0.00156 -0.00156 -0.00157 -0.00174 -0.00174 -0.00175 -0.00161 -0.00160 -0.00162 -0.00134 -0.00131 -0.00140 -0.00166 -0.00163 -0.00172 -0.00104 -0.00101 -0.00110 0.00372 0.00464 0.00383 0.00474 0.00326 0.00418 0.00000 -0.00007 -0.00012 0.00000 -0.00013 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00005 -0.00018 0.00023 -0.00001 -0.00012 0.00007 0.00002 0.00012 -0.00008 0.00002 0.00004 -0.00004 0.00000 -0.00006 0.00003 0.00001 -0.00003 0.00006 -0.00001 0.00001 -0.00004 -0.00005 0.00000 0.00005 0.00005 -0.00001 -0.00001 -0.00003 0.00003 -0.00003 -0.00020 -0.00002 -0.00021 -0.00003 -0.00090 -0.00090 -0.00085 -0.00089 -0.00089 -0.00084 -0.00024 -0.00019 -0.00015 -0.00030 -0.00025 -0.00020 -0.00043 -0.00038 -0.00034 -0.00002 0.00001 0.00004 0.00012 0.00015 0.00018 0.00014 0.00016 0.00019 0.00076 0.00058 0.00069 0.00051 0.00080 0.00062 0.00001 0.00006 -0.00009 0.00003 -0.00042 0.00019 0.00028 -0.00002 0.00005 0.00000 0.00003 0.00003 0.00002 0.00004 -0.00002 0.00004 0.00001 0.00000 -0.00030 0.00030 0.00007 0.00032 0.00034 -0.00039 -0.00002 -0.00032 0.00004 0.00003 -0.00002 0.00000 -0.00008 0.00001 -0.00006 -0.00002 0.00013 0.00000 -0.00004 -0.00001 -0.00004 0.00021 -0.00017 -0.00004 0.00007 -0.00006 -0.00003 0.00015 -0.00009 -0.00004 -0.00078 -0.00082 -0.00156 -0.00233 -0.00231 -0.00221 -0.00154 -0.00152 -0.00142 -0.00180 -0.00175 -0.00172 -0.00204 -0.00199 -0.00196 -0.00203 -0.00198 -0.00195 -0.00135 -0.00130 -0.00136 -0.00154 -0.00148 -0.00154 -0.00090 -0.00085 -0.00091 0.00448 0.00521 0.00451 0.00525 0.00406 0.00479 2.39940 2.62419 2.77357 1.92886 2.92986 2.92729 2.91069 2.09769 2.08874 2.08902 2.08649 2.08868 2.08877 2.08605 2.08975 2.09010 2.08271 2.13685 2.06862 2.07772 1.93694 1.90560 1.89944 1.90839 1.90185 1.91147 1.92702 1.94925 1.91406 1.89024 1.89617 1.88584 1.92820 1.94834 1.91132 1.89089 1.89810 1.88582 2.13492 2.13068 2.01758 1.94389 1.94545 1.86943 1.90178 1.90174 1.90052 0.00153 -3.13576 3.14129 0.00400 -2.09814 2.05694 -0.02031 1.04529 -1.08281 3.12313 1.00495 3.10923 -1.08391 3.10975 -1.06916 1.02088 -1.08778 1.01650 3.10654 -0.98512 -3.09043 1.10512 -3.08827 1.08961 -0.99803 1.10617 -0.99914 -3.08677 -1.10235 2.03495 1.01983 -2.12606 3.10264 -0.04325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000016 0.009095 0.002824 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 3 4 4 4 5 5 5 7 7 7 6 6 7 15 4 5 6 8 9 10 11 12 13 14 16 17 18 1.2697 1.3886 1.4678 1.0207 1.5506 1.549 1.5401 1.1101 1.1053 1.1055 1.1041 1.1053 1.1053 1.1039 1.1059 1.106 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 12 12 13 1 1 2 2 2 2 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 15 15 5 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 16 17 18 17 18 18 122.4324 118.54 119.0275 110.9743 109.1647 108.8104 109.365 108.9696 109.5378 110.4077 111.6818 109.6685 108.3025 108.6472 108.0496 110.4809 111.633 109.5027 108.34 108.7555 108.0504 122.3241 122.0668 115.6085 111.3789 111.462 107.1136 108.9655 108.953 108.8966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 15 6 6 6 15 15 15 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 5 5 8 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 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 1 3 1 3 16 17 18 16 17 18 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 1 2 1 2 1 0.0902 -179.6209 180.0297 0.3186 -120.0815 117.9859 -1.0372 59.9794 -61.9533 179.0237 57.6827 178.2463 -62.005 178.292 -61.1444 58.6044 -62.2087 58.3548 178.1036 -56.3658 -176.9943 63.3964 -176.8566 62.515 -57.0944 63.4306 -57.1978 -176.8071 -63.4163 116.2956 58.1731 -122.115 177.5356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.275359 0.000000 2.442043 2.474768 0.000000 3.106632 3.373990 1.529729 0.000000 2.904311 3.615085 1.528707 2.536282 0.000000 1.219851 1.396404 1.536809 2.479600 2.487094 0.000000 2.785634 1.476572 3.864640 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48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.13242 0.85928 0.96956 0.82884 1.30435 1.05822 1.05630 0.44918 0.28462 0.29949 1.15919 0.83119 0.82607 0.69937 0.94557 1.06803 1.09000 0.10719 0.31688 0.35294 1.17430 0.81414 0.72713 0.56490 0.86221 0.88147 0.88778 0.08214 0.07821 0.10506 1.17423 0.81432 0.72729 0.68001 0.91471 0.90936 0.89591 0.21223 0.20153 0.16789 1.17422 0.81434 0.72613 0.68537 0.89938 0.88866 0.93360 0.18876 0.15315 0.24090 1.17454 0.81404 0.79152 0.23597 0.89829 0.80182 0.79003 0.04668 0.08675 0.10465 1.17424 0.81446 0.73043 0.69312 0.78631 0.95221 0.94970 0.09109 0.21415 0.20979 0.51392 0.28866 0.51447 0.26534 0.51540 0.26713 0.50986 0.24857 0.51497 0.27207 0.51485 0.26519 0.50780 0.24399 0.50206 0.20161 0.51334 0.26252 0.51340 0.26272 0.49984 0.22445 -0.5541 -2.6974 2.3271 3.6053 -38.2754 -44.8868 -44.7853 1.5672 -1.5631 0.7276 4.3738 -2.2376 -2.1361 1.5672 -1.5631 0.7276 -18.0990 7.9299 2.6870 -3.4611 2.2985 0.7668 -2.8906 0.4303 4.4915 0.4205 -795.1500 -231.6498 -164.4902 1.6615 4.1980 11.2034 -10.6638 -1.2938 -11.0337 -175.4029 -164.9994 -64.4303 -6.1109 -1.0813 5.2851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.329375 0.000000 2.461810 2.479721 0.000000 3.051023 3.515335 1.550634 0.000000 3.012617 3.562650 1.548953 2.554058 0.000000 1.269705 1.388632 1.540123 2.518817 2.520570 0.000000 2.859534 1.467759 3.870201 4.782838 4.828063 2.503753 0.000000 3.344541 2.520593 1.110065 2.178701 2.179304 2.178927 3.987629 0.000000 4.066282 4.427073 2.195768 1.105290 2.786674 3.487664 5.774922 2.534664 0.000000 3.394202 3.464695 2.212038 1.105462 3.526304 2.793503 4.619176 2.528855 1.791960 0.000000 2.781683 3.954833 2.185407 1.104107 2.809831 2.741514 5.037958 3.093229 1.794745 1.788141 0.000000 4.031606 4.470565 2.195202 2.776951 1.105264 3.488874 5.817296 2.544756 2.551665 3.795738 3.133412 0.000000 3.350977 3.553538 2.209827 3.525742 1.105317 2.806342 4.709763 2.521681 3.796730 4.389525 3.835270 1.792245 0.000000 2.722306 3.982268 2.181617 2.818363 1.103870 2.728952 5.063112 3.091407 3.164636 3.835986 2.623526 1.795749 1.787841 0.000000 3.226218 1.020695 2.589177 3.659303 3.729115 2.079537 2.156389 2.175980 4.401682 3.537361 4.341005 4.469834 3.661209 4.388496 0.000000 3.624848 2.135558 4.500606 5.618362 5.253843 3.238117 1.105858 4.492046 6.546576 5.545651 5.924227 6.243450 4.902973 5.550458 2.556560 0.000000 3.605184 2.136704 4.490966 5.168230 5.650132 3.227218 1.106013 4.508477 6.161161 4.767393 5.467810 6.576126 5.637954 5.919145 2.568689 1.800332 0.000000 2.363847 2.078702 4.066594 4.859841 4.871341 2.539660 1.102113 4.460443 5.916352 4.789545 4.868530 5.926863 4.824097 4.860444 3.002967 1.797019 1.796514 0.000000 4.5621621 1.5185678 1.4931069 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= 91 91 91 92 92 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2080 NPrTT= 10333 LenC2= 2042 LenP2D= 7531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.462714683296 -326.421349405131 0.041365278164 -326.610399568940 -0.189050163809 -326.604735698535 0.005663870405 -326.656037199974 -0.051301501439 -326.689414255596 -0.033377055622 -326.689896499486 -0.000482243890 -326.689919824678 -0.000023325192 -326.689921446724 -0.000001622046 -326.689985530760 -0.000064084036 -326.689985582433 -0.000000051672 -326.689985583850 -0.000000001417 -326.689985623375 -0.000000039525 -326.689985626419 -0.000000003044 -326.689985626489 -0.000000000070 -326.689985626498 -0.000000000009 -326.689985626 16 3.253075727980e+02 -1.396965776624e+03 4.274404270900e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10123029. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18009280e-01 -1.06122828e+00 9.15539573e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001436327 0.049594986 -0.046554505 -0.011437057 0.009183269 -0.009023148 -0.003787848 -0.000430147 0.005710601 0.005026942 -0.003170221 -0.006796000 0.004784861 0.006708719 -0.001486836 -0.003046173 -0.048928829 0.048755097 0.000973708 0.002234476 -0.002143345 -0.002375123 0.002550109 -0.004807427 0.005769527 -0.002184734 0.002668031 -0.004075748 -0.005433957 -0.000877102 -0.000685596 0.003365861 -0.001967548 0.006204960 -0.003300418 0.002004699 -0.002438438 0.002741224 0.005267223 -0.001378102 -0.000154723 -0.002755179 0.006722161 -0.005745737 0.005999620 -0.001924012 0.000046554 0.002465602 -0.002068758 -0.002542149 -0.000502359 0.005171023 -0.004534285 0.004042575 0.049594986 0.013851748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -326.695328761052 -326.695462569789 -0.000133808737 -326.695462243099 0.000000326690 -326.695462823701 -0.000000580603 -326.695468861194 -0.000006037492 -326.695468890586 -0.000000029392 -326.695468915128 -0.000000024542 -326.695468942313 -0.000000027185 -326.695468949551 -0.000000007238 -326.695468949569 -0.000000000018 -326.695468949571 -0.000000000002 -326.695468949574 -0.000000000003 -326.695468950 12 3.250307279519e+02 -1.391129695923e+03 4.246962288416e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10122658. IVT= 45082 IEndB= 45082 NGot= 939524096 MDV= 930326234 LenX= 930326234 LenY= 930317329 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.722002 -14.025795 -9.990127 -9.924469 -9.914462 -9.883758 -9.882392 -0.935125 -0.836091 -0.721700 -0.642622 -0.613232 -0.550593 -0.519480 -0.447668 -0.425574 -0.400777 -0.384468 -0.366843 -0.362064 -0.335717 -0.335208 -0.313969 -0.308689 -0.292384 -0.289056 -0.210781 -0.194029 -0.013203 0.050659 0.102318 0.105833 0.117761 0.118862 0.128028 0.144905 0.154444 0.165718 0.174166 0.181240 0.186708 0.191475 0.196708 0.221882 0.238556 0.241021 0.260471 0.266650 0.295049 0.301903 0.336287 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-0.11039 0.02282 -0.11988 0.00092 -0.00847 -0.00480 -0.00045 -0.00366 -0.07707 0.00224 0.31454 -0.42735 -0.29621 1.04019 -0.05870 0.07523 -0.84690 -0.45255 -0.68533 0.01559 -0.35700 -1.44598 0.05928 -0.05588 0.00755 0.16666 -0.00375 0.12167 0.35330 -0.03054 -0.31212 -0.08365 -0.03573 0.52128 0.33681 0.00044 0.37846 0.01225 -0.08356 0.79427 0.00546 0.11118 -0.02388 -0.57509 0.06356 0.21391 0.03943 -0.95772 0.26715 -1.20352 0.02678 0.00831 -0.43508 -0.18250 -0.48604 0.60189 -0.11794 1.85579 -0.06486 -1.47169 -0.47650 0.11079 -0.00165 -0.19241 0.18978 0.02801 0.00033 -0.17945 0.00262 -0.00184 -0.00992 0.04543 0.01373 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|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 1.13251 0.85921 0.97197 0.85334 1.30387 1.03802 1.03813 0.46625 0.32402 0.29536 1.15919 0.83120 0.82663 0.69615 0.95297 1.09328 1.05643 0.10057 0.36490 0.30246 1.17434 0.81415 0.72679 0.57664 0.85626 0.87589 0.88417 0.08374 0.08605 0.10823 1.17426 0.81435 0.72634 0.68973 0.90235 0.90848 0.88975 0.20143 0.20801 0.16568 1.17426 0.81435 0.72618 0.69036 0.89322 0.88120 0.92734 0.18851 0.15306 0.23301 1.17460 0.81407 0.79139 0.24646 0.88953 0.77545 0.79631 0.05234 0.10932 0.08610 1.17424 0.81445 0.73151 0.69336 0.78403 0.94960 0.95751 0.08528 0.20577 0.21050 0.51800 0.29226 0.51081 0.27723 0.51131 0.27427 0.50720 0.24862 0.51083 0.27883 0.51128 0.27399 0.50692 0.24726 0.49729 0.20323 0.51130 0.26496 0.51124 0.26435 0.50239 0.22003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.282678 -0.383779 -0.186234 -0.680384 -0.681506 0.264425 -0.606234 0.189741 0.211961 0.214420 0.244176 0.210339 0.214726 0.245814 0.299480 0.223745 0.224408 0.277580 0.00000 -2.55818626e-01 -9.67787175e-01 1.16649329e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6502 -2.4599 2.9649 3.9070 -37.9717 -44.8122 -45.5657 1.3727 -2.0504 0.8661 4.8115 -2.0290 -2.7824 1.3727 -2.0504 0.8661 -18.3972 11.9333 9.3777 -3.0765 3.2083 2.9395 -2.8014 0.4213 5.0025 0.0004 -800.4667 -216.1452 -191.9314 9.5157 10.2194 16.5954 -11.5378 3.4383 -11.8654 -175.3705 -170.8970 -66.3425 -6.7931 0.9053 7.5704 0 -326.6954689 2.856E-9 2.993E-5 3.5772031,-1.5085201,-2.068683,1.0205716,-1.5244161,0.6438905 C01 [X(C5H11N1O1)] -0.2558186 -0.9677872 1.1664933 @ -0.000034561 -0.000008511 -0.000013414 -0.000093066 0.000015130 0.000015018 0.000121561 -0.000083978 0.000004895 -0.000060833 0.000023093 0.000048652 -0.000008946 -0.000000034 -0.000019335 -0.000006356 0.000026033 -0.000027184 0.000038311 0.000009641 0.000010886 -0.000031773 0.000016163 0.000001821 0.000016573 0.000002159 0.000000758 0.000004217 -0.000010619 0.000013372 0.000006081 -0.000003520 -0.000009591 0.000004907 0.000002075 -0.000006097 -0.000003212 0.000012840 -0.000013170 -0.000000450 0.000010985 -0.000014118 0.000051277 0.000007553 0.000009283 -0.000001108 -0.000010614 0.000002891 -0.000005218 -0.000006751 0.000002161 0.000002596 -0.000001646 -0.000006828 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000221961 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 90.0596 0 1 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21177.inp" -scrdir="/scratch/" chk=000221961-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 000221961 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 12 12 12 12 12 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 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 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 (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| 0.000178 0.000050 0.110692 0.040328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.495504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 314.7072625739 92 212 92 28 28 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.329375 0.000000 2.461810 2.479722 0.000000 3.051024 3.515335 1.550633 0.000000 3.012617 3.562650 1.548953 2.554058 0.000000 1.269704 1.388632 1.540123 2.518817 2.520570 0.000000 2.859534 1.467759 3.870201 4.782838 4.828063 2.503754 0.000000 3.344541 2.520593 1.110065 2.178701 2.179304 2.178928 3.987630 0.000000 4.066282 4.427073 2.195767 1.105290 2.786674 3.487663 5.774922 2.534664 0.000000 3.394203 3.464695 2.212038 1.105461 3.526304 2.793504 4.619177 2.528856 1.791959 0.000000 2.781684 3.954834 2.185407 1.104107 2.809831 2.741514 5.037958 3.093229 1.794745 1.788141 0.000000 4.031607 4.470566 2.195202 2.776951 1.105265 3.488875 5.817296 2.544756 2.551666 3.795738 3.133412 0.000000 3.350978 3.553539 2.209828 3.525742 1.105317 2.806342 4.709763 2.521680 3.796730 4.389525 3.835271 1.792245 0.000000 2.722306 3.982269 2.181617 2.818363 1.103870 2.728952 5.063112 3.091407 3.164636 3.835987 2.623526 1.795750 1.787842 0.000000 3.226218 1.020695 2.589178 3.659303 3.729115 2.079538 2.156390 2.175980 4.401682 3.537362 4.341006 4.469834 3.661209 4.388496 0.000000 3.624848 2.135558 4.500606 5.618361 5.253843 3.238117 1.105858 4.492046 6.546575 5.545651 5.924227 6.243450 4.902973 5.550458 2.556559 0.000000 3.605184 2.136704 4.490967 5.168230 5.650132 3.227218 1.106013 4.508478 6.161161 4.767394 5.467811 6.576126 5.637955 5.919145 2.568689 1.800332 0.000000 2.363847 2.078702 4.066594 4.859841 4.871341 2.539660 1.102113 4.460443 5.916351 4.789545 4.868530 5.926862 4.824097 4.860443 3.002966 1.797020 1.796514 0.000000 C5H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0596 AuxInfo=1/0/N:4,5,7,3,6,2,1/E:(1,2)/CRV:5.3,7.1/rA:18O1NCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s2;s3;s4;s4;s4;s5;s5;s5;s2;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;; 4.5621620 1.5185677 1.4931067 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= 2080 NPrTT= 10333 LenC2= 2042 LenP2D= 7531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 4.95D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 92 92 92 92 92 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -326.468518369693 -326.371580006724 0.096938362969 -326.606383745813 -0.234803739089 -326.636721140913 -0.030337395100 -326.679668118067 -0.042946977154 -326.694460522168 -0.014792404101 -326.695468256217 -0.001007734049 -326.695491277587 -0.000023021370 -326.695483049281 0.000008228306 -326.695480811371 0.000002237910 -326.695483304348 -0.000002492976 -326.695483380248 -0.000000075901 -326.695483385989 -0.000000005741 -326.695483386307 -0.000000000317 -326.695483386343 -0.000000000037 -326.695483386344 -0.000000000001 -326.695483386 16 3.250306393922e+02 -1.391129478375e+03 4.246960930223e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10122814. IVT= 45238 IEndB= 45238 NGot= 939524096 MDV= 930326078 LenX= 930326078 LenY= 930317173 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= 4278 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10119742. 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.14D-15 1.75D-09 XBig12= 7.89D+01 4.76D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.14D-15 1.75D-09 XBig12= 1.33D+01 7.17D-01. 54 vectors produced by pass 2 Test12= 3.14D-15 1.75D-09 XBig12= 3.16D-02 1.91D-02. 54 vectors produced by pass 3 Test12= 3.14D-15 1.75D-09 XBig12= 6.79D-06 3.72D-04. 24 vectors produced by pass 4 Test12= 3.14D-15 1.75D-09 XBig12= 1.35D-10 1.89D-06. 3 vectors produced by pass 5 Test12= 3.14D-15 1.75D-09 XBig12= 4.24D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.199 -0.925 54.797 3.823 -1.740 61.081 108.015 -2.717 80.149 11.949 -10.007 122.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT304.100S Fri Dec 1 08:37:47 2017 -18.72201 -14.02579 -9.99013 -9.92447 -9.91447 -9.88376 -9.88240 -0.93513 -0.83609 -0.72170 -0.64262 -0.61323 -0.55059 -0.51948 -0.44767 -0.42557 -0.40078 -0.38448 -0.36684 -0.36207 -0.33572 -0.33521 -0.31397 -0.30869 -0.29239 -0.28906 -0.21078 -0.19404 -0.01320 0.05066 0.10232 0.10583 0.11775 0.11886 0.12803 0.14490 0.15444 0.16571 0.17412 0.18123 0.18670 0.19147 0.19671 0.22188 0.23851 0.24098 0.26047 0.26666 0.29505 0.30189 0.33630 0.34262 0.34341 0.35614 0.40773 0.41735 0.44189 0.44790 0.48711 0.49956 0.51667 0.57579 0.61541 0.66567 0.69917 0.78339 0.83448 0.84664 0.89545 0.92853 0.94992 0.98732 0.99899 1.04838 1.06297 1.06538 1.09764 1.10556 1.13814 1.14649 1.16656 1.23325 1.28909 1.39932 1.71978 22.42151 22.54529 22.58317 22.62228 22.65677 31.46772 41.57611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C H H H H H H H H H H H -0.282587 -0.383756 -0.186242 -0.680407 -0.681572 0.264339 -0.606220 0.189728 0.211965 0.214432 0.244178 0.210366 0.214740 0.245831 0.299474 0.223740 0.224406 0.277586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O N C C C C C -0.282587 -0.084283 0.003485 -0.009832 -0.010635 0.264339 0.119513 0.00000 -2.61149712e-01 3.32676839e-01 -1.47776538e+00 7.81993682e+01 -9.24583878e-01 5.47973289e+01 3.82262441e+00 -1.73958135e+00 6.10810329e+01 -12.6203 -4.7109 -0.0008 -0.0008 -0.0005 7.5316 30.8803 110.7890 148.6533 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 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 30.6991 110.7845 148.6459 196.3945 203.7514 253.1771 274.6944 296.8091 334.5353 472.9200 570.2946 632.9006 724.0101 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