Gaussian 09 GINC-KIMIK2023 CBGUSER 000040379 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.13589999999999 0 1 AuxInfo=1/0/N:6,4,3,7,8,5,2,1/CRV:4.3,5.3,6.3,7.2/rA:17SN2CCC3CC3C3HHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20200.inp" -scrdir="/scratch/" chk=000040379.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 8 5 8 7 8 4 5 9 10 6 11 12 7 13 14 15 16 17 1.6989 1.716 1.3811 1.3145 1.53 1.5079 1.0971 1.0975 1.5207 1.0965 1.097 1.3587 1.0947 1.0947 1.0945 1.0816 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 4 4 4 5 5 9 3 3 3 6 6 11 1 1 3 4 4 4 13 13 14 2 2 5 1 1 2 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 7 7 13 14 15 14 15 15 5 16 16 2 17 17 88.2446 108.8577 111.5203 109.47 109.7041 110.9105 108.4564 106.6503 111.4401 110.4344 110.0114 108.848 109.1179 106.8672 119.677 111.5769 128.7459 111.0113 110.9829 110.2579 108.337 108.055 108.0909 114.867 118.9806 126.1521 116.4538 121.4185 122.1278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 8 8 7 7 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 3 3 3 11 11 11 12 12 12 1 1 3 3 1 1 1 1 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 8 8 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 3 7 2 17 5 16 1 17 6 11 12 6 11 12 6 11 12 1 7 1 7 1 7 13 14 15 13 14 15 13 14 15 2 16 2 16 179.911 0.0653 -0.0484 179.9745 0.036 179.8842 0.0168 179.9938 178.7712 -60.1179 57.607 55.6558 176.7667 -65.5084 -61.0506 60.0603 177.7852 -121.8937 57.9224 0.3966 -179.7873 117.1968 -62.9872 -60.3714 60.1763 179.9158 177.5963 -61.856 57.8835 61.3125 -178.1398 -58.4004 -0.0725 -179.9081 -179.9006 0.2638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2382 LenP2D= 8421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.09D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00362 0.00462 0.01588 0.02183 0.02402 0.02673 0.03646 0.04006 0.04915 0.05280 0.05495 0.05576 0.05593 0.08200 0.09285 0.09768 0.12126 0.12218 0.13385 0.15537 0.15998 0.16030 0.16240 0.18280 0.19837 0.22083 0.22721 0.25464 0.29213 0.29690 0.31787 0.33931 0.33994 0.34061 0.34120 0.34244 0.34286 0.34506 0.34644 0.35808 0.36035 0.50966 0.52088 0.63536 RFO step: Lambda=-1.29339928D-07. 1 2 3 0.00129713 0.00000118 0.00000000 0.00000178 0.00000138 0.00000138 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 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 3.43170 3.45988 2.65302 2.49168 2.93791 2.84349 2.09537 2.09331 2.91548 2.09140 2.09319 2.62326 2.09069 2.09055 2.08786 2.06176 2.05849 1.52551 1.94677 1.99272 1.89637 1.90368 1.92592 1.88302 1.85725 1.95442 1.90275 1.90538 1.92321 1.91685 1.85864 2.12467 1.90688 2.25161 1.93997 1.94041 1.93963 1.88003 1.88083 1.88026 2.04318 2.07212 2.16789 2.00244 2.09305 2.18769 3.13309 -0.00119 -0.00046 -3.13832 -0.00307 3.13919 0.00198 3.13960 -3.12621 -0.99345 1.03044 0.99926 3.13202 -1.12728 -1.01854 1.11422 3.13811 -1.08634 2.04636 1.05536 -2.09512 3.07771 -0.07277 -1.05111 1.04310 3.13737 3.11104 -1.07793 1.01634 1.06883 -3.12014 -1.02587 0.00266 -3.13965 -3.13093 0.00995 0.00008 0.00005 0.00015 0.00005 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00004 0.00000 0.00029 0.00029 -0.00005 -0.00015 0.00002 -0.00009 0.00002 -0.00001 -0.00006 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00018 -0.00008 -0.00006 -0.00004 0.00027 -0.00013 0.00006 -0.00006 -0.00002 -0.00008 0.00003 0.00009 0.00004 0.00005 -0.00008 0.00003 -0.00005 0.00003 0.00001 0.00000 0.00001 0.00000 0.00005 0.00009 -0.00014 -0.00014 -0.00016 0.00029 -0.00019 0.00043 -0.00022 -0.00031 0.00044 -0.00010 -0.00007 0.00002 0.00028 0.00028 0.00027 0.00004 0.00004 0.00003 0.00003 0.00002 0.00002 0.00096 0.00021 0.00103 0.00028 0.00117 0.00042 -0.00026 -0.00027 -0.00024 -0.00022 -0.00023 -0.00020 -0.00034 -0.00035 -0.00032 -0.00060 -0.00003 0.00007 0.00064 0.00009 -0.00006 0.00029 0.00012 -0.00008 0.00002 0.00005 0.00001 0.00007 0.00004 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00010 0.00014 0.00016 -0.00004 -0.00035 0.00016 -0.00008 0.00006 -0.00005 0.00016 -0.00006 -0.00008 -0.00003 -0.00040 0.00002 0.00039 0.00001 0.00003 -0.00007 -0.00001 0.00004 0.00001 -0.00001 -0.00017 0.00019 0.00008 0.00010 -0.00018 0.00090 0.00032 0.00021 -0.00019 0.00098 0.00044 -0.00068 -0.00025 -0.00028 -0.00035 -0.00033 -0.00004 -0.00011 -0.00008 -0.00001 -0.00009 -0.00006 0.00147 0.00219 0.00151 0.00222 0.00132 0.00203 0.00072 0.00073 0.00071 0.00079 0.00080 0.00078 0.00090 0.00092 0.00089 -0.00079 -0.00022 -0.00143 -0.00086 0.00037 0.00023 0.00024 -0.00003 -0.00006 -0.00007 0.00006 0.00000 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00007 0.00006 0.00010 -0.00008 -0.00009 0.00003 -0.00002 0.00000 -0.00007 0.00008 -0.00002 0.00000 0.00001 -0.00035 -0.00006 0.00042 -0.00004 0.00006 -0.00007 -0.00001 0.00005 0.00001 0.00003 -0.00008 0.00005 -0.00006 -0.00006 0.00011 0.00072 0.00075 0.00000 -0.00049 0.00142 0.00034 -0.00075 -0.00023 0.00001 -0.00008 -0.00005 0.00000 -0.00008 -0.00006 0.00002 -0.00006 -0.00004 0.00243 0.00240 0.00254 0.00250 0.00248 0.00245 0.00046 0.00046 0.00047 0.00057 0.00057 0.00057 0.00056 0.00057 0.00057 -0.00139 -0.00025 -0.00136 -0.00021 3.43207 3.46011 2.65326 2.49165 2.93785 2.84342 2.09543 2.09331 2.91549 2.09143 2.09321 2.62321 2.09070 2.09057 2.08787 2.06177 2.05852 1.52553 1.94684 1.99277 1.89647 1.90360 1.92584 1.88304 1.85723 1.95442 1.90268 1.90546 1.92319 1.91686 1.85866 2.12432 1.90682 2.25202 1.93993 1.94047 1.93956 1.88002 1.88088 1.88027 2.04321 2.07204 2.16794 2.00238 2.09300 2.18780 3.13381 -0.00044 -0.00047 -3.13881 -0.00165 3.13953 0.00123 3.13938 -3.12621 -0.99353 1.03038 0.99926 3.13194 -1.12734 -1.01852 1.11416 3.13807 -1.08391 2.04876 1.05790 -2.09262 3.08020 -0.07032 -1.05066 1.04356 3.13784 3.11161 -1.07736 1.01692 1.06939 -3.11958 -1.02530 0.00126 -3.13989 -3.13229 0.00974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000026 0.004367 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.626899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 8 5 8 7 8 4 5 9 10 6 11 12 7 13 14 15 16 17 1.816 1.8309 1.4039 1.3185 1.5547 1.5047 1.1088 1.1077 1.5428 1.1067 1.1077 1.3882 1.1063 1.1063 1.1048 1.091 1.0893 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 5 7 4 4 4 5 5 9 3 3 3 6 6 11 1 1 3 4 4 4 13 13 14 2 2 5 1 1 2 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 7 7 13 14 15 14 15 15 5 16 16 2 17 17 87.4054 111.5416 114.1742 108.654 109.0727 110.3473 107.889 106.4126 111.9802 109.0194 109.17 110.192 109.8275 106.4925 121.7347 109.2562 129.0076 111.1523 111.1771 111.1325 107.7177 107.7634 107.7309 117.0655 118.7236 124.2109 114.7311 119.9232 125.3453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 8 8 5 5 8 8 7 7 5 5 5 9 9 9 10 10 10 4 4 9 9 10 10 3 3 3 11 11 11 12 12 12 1 1 3 1 1 1 1 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 8 8 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 3 7 2 17 5 16 1 17 6 11 12 6 11 12 6 11 12 1 7 1 7 1 7 13 14 15 13 14 15 13 14 15 2 16 2 179.5127 -0.0682 -0.0264 -179.8127 -0.1761 179.8622 0.1132 179.8861 -179.1187 -56.9206 59.0398 57.2531 179.4513 -64.5884 -58.3579 63.8402 179.8006 -62.243 117.2478 60.4677 -120.0416 176.3401 -4.1692 -60.2244 59.7652 179.7581 178.2494 -61.761 58.232 61.2394 -178.771 -58.778 0.1521 -179.8885 -179.3891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 118.13589999999999 AuxInfo=1/0/N:6,4,3,7,8,5,2,1/CRV:4.3,5.3,6.3,7.2/rA:17SN2CCC3CC3C3HHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.584992 0.000000 2.774271 3.770130 0.000000 3.859329 4.427269 1.530028 0.000000 1.698863 2.309091 1.507903 2.511456 0.000000 5.096220 5.907718 2.520794 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101 102 103 104 105 106 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74103 1.22736 0.97733 1.00726 1.09391 0.83145 1.79372 1.80098 1.80410 0.21047 0.20896 0.20944 0.65326 0.75157 0.77978 0.29249 0.49640 0.77280 1.15982 0.83032 0.89746 0.72009 1.01374 1.05096 0.85290 0.10026 0.09458 0.26390 1.17423 0.81420 0.72455 0.64116 0.84822 0.92662 0.91561 0.03479 0.19681 0.15660 1.17427 0.81428 0.72855 0.58624 0.86304 0.90968 0.89993 0.03590 0.17680 0.17011 1.17434 0.81397 0.75855 0.52757 0.92108 0.87849 0.83585 -0.05339 -0.03812 0.29572 1.17421 0.81435 0.72645 0.67324 0.87909 0.92276 0.92369 0.13272 0.22397 0.22017 1.17431 0.81417 0.76067 0.45098 0.84899 0.95606 0.83390 0.13711 0.14518 0.20595 1.17436 0.81416 0.78277 0.54842 0.94748 0.85212 0.84139 0.18807 0.10854 0.26643 0.51642 0.26843 0.51376 0.25951 0.51931 0.26690 0.51749 0.25855 0.51537 0.27075 0.51516 0.27195 0.51514 0.25861 0.51731 0.20745 0.51182 0.21232 -2.2081 -1.2867 0.1838 2.5622 -56.4864 -56.4925 -56.6141 -5.7587 -1.0872 1.0203 0.0446 0.0385 -0.0831 -5.7587 -1.0872 1.0203 1.1901 30.6218 3.3838 -9.0311 -9.1361 -4.1711 -4.0459 10.0581 2.1999 2.0876 -1464.9724 -333.3327 -112.4877 -24.2989 -7.8812 35.3599 0.7989 2.4011 -2.3718 -315.3895 -264.3713 -78.1516 4.3402 1.7874 11.0478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:6,4,3,7,8,5,2,1/CRV:4.3,5.3,6.3,7.2/rA:17SN2CCC3CC3C3HHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.666579 0.000000 2.904557 3.833863 0.000000 3.456194 4.783621 1.554675 0.000000 1.815975 2.381493 1.504710 2.568491 0.000000 4.883646 6.209177 2.567640 1.542808 3.925811 0.000000 2.624409 1.403915 2.611637 3.696910 1.388172 5.007526 0.000000 1.830892 1.318541 4.004695 4.774571 2.519704 6.266332 2.251422 0.000000 3.159085 4.434590 1.108821 2.179279 2.157293 2.776430 3.317681 4.453439 0.000000 3.819320 4.101638 1.107731 2.183936 2.124906 2.791390 2.719940 4.587691 1.775008 0.000000 3.747232 4.645604 2.182498 1.106724 2.796430 2.187193 3.621071 4.761857 3.090260 2.532013 0.000000 3.061583 4.932329 2.185155 1.107669 2.815237 2.183228 4.082162 4.621528 2.534129 3.095391 1.774204 0.000000 5.056007 6.619579 2.834752 2.199114 4.246668 1.106345 5.436615 6.580311 2.588270 3.158831 3.112419 2.547097 0.000000 5.504517 6.410162 2.831455 2.199373 4.235624 1.106273 5.098715 6.683920 3.135313 2.601241 2.555812 3.110155 1.786836 0.000000 5.517103 6.958695 3.532350 2.197732 4.755325 1.104847 5.833961 6.936734 3.795148 3.806117 2.531952 2.530279 1.786205 1.785777 0.000000 3.689083 2.152576 2.960777 4.073191 2.195555 5.189405 1.091037 3.253626 3.712254 2.632768 3.898377 4.690334 5.682088 5.044047 6.049229 0.000000 2.555097 2.141715 5.050006 5.732831 3.586266 7.239176 3.299627 1.089307 5.439138 5.672419 5.699400 5.455283 7.530903 7.714982 7.852202 4.243984 0.000000 4.1630781 0.9289149 0.8009841 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12129 LenC2= 2369 LenP2D= 8320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.14D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -686.100479201321 -686.069396713001 0.031082488320 -686.262850597654 -0.193453884653 -686.278486065595 -0.015635467941 -686.339200483795 -0.060714418200 -686.339471919917 -0.000271436122 -686.339543979475 -0.000072059558 -686.339574184482 -0.000030205007 -686.339575644149 -0.000001459668 -686.339629020901 -0.000053376752 -686.339629085686 -0.000000064784 -686.339629075806 0.000000009880 -686.339629099014 -0.000000023208 -686.339629099638 -0.000000000623 -686.339629099703 -0.000000000066 -686.339629099706 -0.000000000003 -686.339629099701 0.000000000005 -686.339629100 17 6.845891258086e+02 -2.466464947892e+03 6.701024549217e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17076958. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.68717200e-01 -5.06221530e-01 7.23219835e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003222409 -0.061444399 -0.007100970 0.010548900 0.013515282 -0.000899738 0.008541972 0.006105583 -0.000250270 -0.004044841 0.000464493 -0.001380895 -0.057334172 0.004397876 0.014823706 -0.004551853 0.001295527 -0.001394006 0.000972746 0.025681422 0.002654152 0.050305708 0.010994299 -0.010120409 -0.001054294 -0.005482629 -0.000317436 -0.003750340 0.001400706 0.006228527 0.003572677 0.005982179 0.000276500 0.003775331 -0.001238219 -0.005520745 -0.002536671 -0.006946366 -0.000218525 -0.003047329 0.001245796 0.006804259 -0.005904228 0.002610156 -0.003470637 -0.003461557 0.004360586 0.001264379 0.004745540 -0.002942293 -0.001377892 0.061444399 0.015110137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.355711393919 -686.355748673411 -0.000037279493 -686.355746790383 0.000001883028 -686.355749174240 -0.000002383857 -686.355749212275 -0.000000038036 -686.355749225469 -0.000000013194 -686.355749225895 -0.000000000427 -686.355749225989 -0.000000000094 -686.355749225995 -0.000000000006 -686.355749226000 -0.000000000005 -686.355749226 10 6.838368197503e+02 -2.445610607632e+03 6.601957466020e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17075650. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -88.121873 -14.012341 -9.959386 -9.947880 -9.933966 -9.919186 -9.904591 -9.890705 -7.723430 -5.744734 -5.740700 -5.735628 -0.888692 -0.753076 -0.710405 -0.679944 -0.626563 -0.549459 -0.523357 -0.505854 -0.444020 -0.420760 -0.393675 -0.385758 -0.375872 -0.353909 -0.349119 -0.322976 -0.319132 -0.307043 -0.294179 -0.250554 -0.226095 -0.220469 -0.064700 -0.013576 0.005599 0.042357 0.083805 0.100641 0.112455 0.130620 0.136301 0.145395 0.150532 0.169315 0.175359 0.190554 0.200172 0.205109 0.229945 0.246045 0.261826 0.264978 0.267127 0.277283 0.294737 0.318299 0.325988 0.335562 0.357144 0.371717 0.385707 0.393583 0.422099 0.435899 0.465020 0.480308 0.484690 0.525424 0.530103 0.575967 0.587836 0.598791 0.640886 0.671920 0.714670 0.787205 0.809468 0.863807 0.872163 0.916951 0.961149 0.981627 1.032037 1.058224 1.100501 1.103476 1.122534 1.164084 1.215116 1.230649 1.374127 1.401923 5.088596 5.106420 5.205693 7.404352 22.368772 22.448993 22.535507 22.618034 22.646307 22.674448 31.472730 191.658711 121.095912 22.047220 15.955120 15.955554 15.955322 15.957507 15.959029 15.957716 18.392001 17.455063 17.459833 17.469437 1.860097 1.728327 1.859718 1.712379 1.541765 1.478115 1.526967 1.519520 1.201122 1.030427 1.495273 1.180058 1.190007 1.317993 1.240422 1.573870 1.395327 1.210469 1.138535 1.795581 1.969769 1.292956 1.760065 1.982049 1.733322 2.222467 1.019662 1.180060 1.087631 1.023047 1.482455 1.214175 1.136845 0.947717 1.222231 1.320525 1.390312 1.186339 1.651619 1.128216 1.300647 1.239548 1.436957 1.151419 1.333397 1.301070 1.384929 1.390187 1.614236 1.863181 1.935839 2.434707 2.315129 2.156752 2.929733 2.276881 2.574031 2.420430 2.251425 2.365210 2.054972 2.267340 2.310129 2.534796 2.353695 2.243883 2.873631 2.700723 3.083161 2.884750 3.117245 3.101567 2.504366 2.671242 2.621854 2.675344 2.833302 2.723766 2.737923 2.616716 3.034486 3.311902 13.841081 13.895004 13.873196 29.767576 57.406569 57.401342 57.410824 57.402525 57.379043 57.384962 80.070795 495.241501 6.838368197503D+02 PT922.800S Sun May 7 05:59:06 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N C C C C C C H H H H H H H H H 0.347679 0.015959 -0.432790 -0.358810 -0.114059 -0.690655 -0.327313 -0.523756 0.215150 0.226730 0.213792 0.223961 0.213876 0.212888 0.226249 0.275238 0.275862 0.00000 -9.91919 -9.90459 -9.89071 -7.72343 -5.74473 -5.74070 -5.73563 -0.88869 -0.75308 -0.71040 -0.67994 -0.62656 -0.54946 -0.52336 -0.50585 -0.44402 -0.42076 -0.39368 -0.38576 -0.37587 -0.35391 -0.34912 -0.32298 -0.31913 -0.30704 -0.29418 -0.25055 -0.22609 -0.22047 -0.06470 -0.01358 0.00560 0.04236 0.08380 0.10064 0.11246 0.13062 0.13630 0.14539 0.15053 0.16932 0.17536 0.19055 0.20017 0.20511 0.22995 0.24604 0.26183 0.26498 0.26713 0.27728 0.29474 0.31830 0.32599 0.33556 0.35714 0.37172 0.38571 0.39358 0.42210 0.43590 0.46502 0.48031 0.48469 0.52542 0.53010 0.57597 0.58784 0.59879 0.64089 0.67192 0.71467 0.78720 0.80947 0.86381 0.87216 0.91695 0.96115 0.98163 1.03204 1.05822 1.10050 1.10348 1.12253 1.16408 1.21512 1.23065 1.37413 1.40192 5.08860 5.10642 5.20569 7.40435 22.36877 22.44899 22.53551 22.61803 22.64631 22.67445 31.47273 191.65871 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 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 -88.12187 -14.01234 -9.95939 -9.94788 -9.93397 -9.91919 -9.90459 -9.89071 -7.72343 -5.74473 -5.74070 -5.73563 -0.88869 -0.75308 -0.71040 -0.67994 -0.62656 -0.54946 -0.52336 -0.50585 -0.44402 -0.42076 -0.39368 -0.38576 -0.37587 -0.35391 -0.34912 -0.32298 -0.31913 -0.30704 -0.29418 -0.25055 -0.22609 -0.22047 -0.06470 -0.01358 0.00560 0.04236 0.08380 0.10064 0.11246 0.13062 0.13630 0.14539 0.15053 0.16932 0.17536 0.19055 0.20017 0.20511 0.22995 0.24604 0.26183 0.26498 0.26713 0.27728 0.29474 0.31830 0.32599 0.33556 0.35714 0.37172 0.38571 0.39358 0.42210 0.43590 0.46502 0.48031 0.48469 0.52542 0.53010 0.57597 0.58784 0.59879 0.64089 0.67192 0.71467 0.78720 0.80947 0.86381 0.87216 0.91695 0.96115 0.98163 1.03204 1.05822 1.10050 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-0.00008 -0.00110 0.01718 0.00774 0.00007 0.00155 -0.00045 0.00108 0.00101 0.00123 0.00068 0.00030 0.00062 -0.00349 -0.00014 0.00025 0.00631 -0.00770 0.00680 -0.00452 0.01189 -0.01693 -0.05055 -0.03723 0.01128 -0.04768 0.12174 0.03983 0.05664 0.05959 0.02688 0.00996 -0.05220 -0.01781 -0.01835 0.00462 -0.13071 -0.00458 -0.01199 -0.06553 -0.00214 0.32569 -0.17605 -0.47838 0.05525 -0.21267 -0.66736 -0.08265 -0.03170 0.11226 -0.25755 0.43845 0.35944 -0.22345 0.63079 -0.05432 0.60917 0.03688 -0.21777 -1.41242 -0.23698 -1.41844 -0.63296 -2.20385 0.22536 -0.18852 0.25551 0.10802 -0.26603 0.89836 -0.36978 0.15282 -0.09594 -0.83473 0.88471 -0.33898 -0.11713 0.52195 -0.41338 -0.29615 -0.53691 -2.34162 0.16040 -0.50852 -0.02013 -0.45157 -0.19881 -0.60202 0.46985 0.24937 0.24245 -0.78728 2.08169 2.20113 -2.06715 -1.12328 0.34893 -1.88124 0.04299 -0.02489 0.36536 -0.06921 -0.07422 0.00737 -0.02210 0.02689 0.00208 0.01963 -0.09399 -0.01399 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74108 1.22729 0.97838 1.00720 1.08875 0.87866 1.79268 1.80138 1.80099 0.21105 0.21004 0.21020 0.63304 0.74084 0.73490 0.38891 0.67964 0.66473 1.15983 0.83035 0.89706 0.72129 1.03694 0.96401 0.90578 0.16807 0.18086 0.12473 1.17427 0.81421 0.72347 0.66848 0.84326 0.93500 0.89571 0.06207 0.20502 0.13360 1.17432 0.81431 0.72701 0.60465 0.85117 0.92503 0.87015 0.04059 0.20472 0.12874 1.17452 0.81398 0.75646 0.53073 0.91931 0.82280 0.80374 -0.03315 0.11243 0.11950 1.17425 0.81439 0.72533 0.68416 0.86834 0.91801 0.91649 0.13493 0.22349 0.22358 1.17439 0.81420 0.76230 0.47496 0.82784 0.89028 0.88215 0.14104 0.17556 0.18730 1.17455 0.81417 0.78185 0.57389 0.89015 0.81715 0.84898 0.17695 0.16922 0.18761 0.50894 0.27254 0.50997 0.27510 0.51295 0.26887 0.51342 0.27864 0.51042 0.27787 0.51067 0.27703 0.51060 0.26467 0.51245 0.21913 0.50656 0.22789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N C C C C C C H H H H H H H H H 0.210238 0.011077 -0.455078 -0.340687 -0.020309 -0.682969 -0.330014 -0.434519 0.218523 0.214929 0.218178 0.207933 0.211707 0.212301 0.224726 0.268418 0.265547 0.00000 -9.12908650e-01 -2.59778273e-01 -7.80226504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3204 -0.6603 -0.1983 2.4206 -56.6548 -57.3534 -55.4485 -3.9115 -4.2282 1.2370 -0.1693 -0.8678 1.0371 -3.9115 -4.2282 1.2370 -3.7325 18.4404 24.7746 -6.3543 -9.5485 -9.7209 0.1540 8.5719 10.5814 1.0372 -1532.8150 -231.1050 -238.8990 -52.5561 -46.9906 -0.2009 -55.2068 0.7858 -50.4850 -306.4877 -284.3150 -71.6234 -17.8592 -2.3775 -3.4865 0 -686.3557492 4.351E-9 4.2E-5 -0.1258354,-0.6452217,0.7710571,-2.9080701,-3.1435666,0.9196633 C01 [X(C6H9N1S1)] -0.9129087 -0.2597783 -0.0780227 @ -0.000026803 -0.000041260 -0.000060785 0.000140446 -0.000040679 0.000053999 -0.000000865 -0.000004112 -0.000049452 0.000015899 -0.000028186 0.000022051 -0.000055279 0.000052032 0.000114128 -0.000013275 0.000007774 0.000002791 -0.000150797 0.000044110 -0.000031167 0.000059379 -0.000009398 -0.000063512 0.000008336 -0.000022459 0.000024864 -0.000014057 -0.000002339 -0.000004599 0.000007322 0.000016130 0.000005408 -0.000002281 0.000003587 -0.000012901 0.000004326 -0.000002123 0.000011858 -0.000004604 0.000011276 0.000007129 0.000003190 0.000001331 -0.000010614 0.000011473 0.000016649 -0.000006708 0.000017590 -0.000002332 -0.000002488 118.13589999999999 AuxInfo=1/0/N:6,4,3,7,8,5,2,1/CRV:4.3,5.3,6.3,7.2/rA:17SN2CCC3CC3C3HHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000040379 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H9NS)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.13589999999999 0 1 AuxInfo=1/0/N:6,4,3,7,8,5,2,1/CRV:4.3,5.3,6.3,7.2/rA:17SN2CCC3CC3C3HHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21005.inp" -scrdir="/scratch/" chk=000040379-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 000040379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 32 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 0 0 0 0 0 0 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 (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| 0.000162 0.000044 0.014453 0.005092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.790246e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 415.2222611417 106 240 106 34 34 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:6,4,3,7,8,5,2,1/CRV:4.3,5.3,6.3,7.2/rA:17SN2CCC3CC3C3HHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.666580 0.000000 2.904556 3.833863 0.000000 3.456194 4.783621 1.554676 0.000000 1.815975 2.381493 1.504710 2.568491 0.000000 4.883646 6.209177 2.567641 1.542808 3.925811 0.000000 2.624409 1.403916 2.611637 3.696911 1.388172 5.007527 0.000000 1.830893 1.318541 4.004695 4.774572 2.519705 6.266332 2.251423 0.000000 3.159085 4.434591 1.108821 2.179280 2.157294 2.776430 3.317682 4.453440 0.000000 3.819320 4.101638 1.107731 2.183936 2.124905 2.791390 2.719940 4.587692 1.775009 0.000000 3.747231 4.645605 2.182498 1.106723 2.796430 2.187193 3.621071 4.761857 3.090260 2.532012 0.000000 3.061582 4.932330 2.185155 1.107669 2.815238 2.183228 4.082162 4.621528 2.534129 3.095391 1.774204 0.000000 5.056006 6.619579 2.834751 2.199114 4.246667 1.106344 5.436614 6.580311 2.588270 3.158831 3.112418 2.547097 0.000000 5.504517 6.410163 2.831456 2.199373 4.235624 1.106274 5.098715 6.683921 3.135313 2.601241 2.555812 3.110156 1.786836 0.000000 5.517103 6.958695 3.532351 2.197731 4.755325 1.104847 5.833962 6.936734 3.795148 3.806117 2.531952 2.530279 1.786204 1.785778 0.000000 3.689083 2.152576 2.960778 4.073191 2.195555 5.189406 1.091036 3.253626 3.712255 2.632768 3.898377 4.690334 5.682088 5.044048 6.049230 0.000000 2.555098 2.141714 5.050006 5.732832 3.586267 7.239176 3.299628 1.089307 5.439138 5.672420 5.699400 5.455283 7.530903 7.714983 7.852202 4.243984 0.000000 C6H9NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.13589999999999 AuxInfo=1/0/N:6,4,3,7,8,5,2,1/CRV:4.3,5.3,6.3,7.2/rA:17SN2CCC3CC3C3HHHHHHHHH/rB:;;s3;s1s3;s4;s2s5;s1s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 4.1630775 0.9289148 0.8009840 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= 2485 NPrTT= 12129 LenC2= 2369 LenP2D= 8320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 2.14D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -686.141731708672 -686.071349076274 0.070382632398 -686.266689965138 -0.195340888864 -686.310737680954 -0.044047715816 -686.354745954175 -0.044008273221 -686.355573500079 -0.000827545904 -686.355656279296 -0.000082779217 -686.355670648925 -0.000014369629 -686.355675649912 -0.000005000987 -686.355745927339 -0.000070277427 -686.355745930340 -0.000000003001 -686.355745971135 -0.000000040795 -686.355746009232 -0.000000038096 -686.355746022732 -0.000000013500 -686.355746022958 -0.000000000227 -686.355746022957 0.000000000002 -686.355746022961 -0.000000000004 -686.355746023 17 6.838368286869e+02 -2.445610611333e+03 6.601957754818e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17075826. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17068023. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 1.79D+02 9.61D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 7.45D+01 2.28D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 3.35D-01 9.41D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 2.06D-04 1.73D-03. 28 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 2.31D-08 2.21D-05. 5 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 1.78D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 4.53D-15 1.85D-09 XBig12= 2.91D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 239 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.337 0.323 86.461 -7.338 -1.095 51.793 190.219 10.861 195.025 -23.221 -8.390 82.963 (Enter /mnt/data/applications/G09/g09/l716.exe) PT324.500S Sun May 7 06:00:40 2017 -88.12186 -14.01234 -9.95939 -9.94788 -9.93398 -9.91919 -9.90459 -9.89071 -7.72342 -5.74473 -5.74069 -5.73562 -0.88869 -0.75308 -0.71040 -0.67994 -0.62656 -0.54946 -0.52336 -0.50585 -0.44402 -0.42076 -0.39368 -0.38576 -0.37587 -0.35391 -0.34912 -0.32298 -0.31913 -0.30704 -0.29418 -0.25054 -0.22610 -0.22047 -0.06470 -0.01357 0.00559 0.04236 0.08380 0.10063 0.11245 0.13061 0.13630 0.14540 0.15053 0.16932 0.17535 0.19054 0.20017 0.20510 0.22994 0.24604 0.26182 0.26498 0.26710 0.27724 0.29472 0.31829 0.32598 0.33555 0.35713 0.37169 0.38567 0.39359 0.42210 0.43589 0.46502 0.48029 0.48475 0.52544 0.53013 0.57600 0.58787 0.59879 0.64091 0.67192 0.71470 0.78719 0.80947 0.86377 0.87217 0.91695 0.96115 0.98163 1.03204 1.05822 1.10050 1.10347 1.12253 1.16409 1.21510 1.23064 1.37409 1.40191 5.08863 5.10646 5.20571 7.40436 22.36876 22.44899 22.53550 22.61803 22.64631 22.67444 31.47273 191.65872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S N C C C C C C H H H H H H H H H 0.210220 0.011118 -0.455071 -0.340741 -0.020203 -0.682947 -0.330121 -0.434569 0.218514 0.214923 0.218190 0.207948 0.211708 0.212296 0.224721 0.268463 0.265552 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S N C C C C C C 0.210220 0.011118 -0.021633 0.085397 -0.020203 -0.034223 -0.061658 -0.169017 0.00000 -9.11415864e-01 -2.43742204e-01 1.29881814e-01 1.10336710e+02 3.23127663e-01 8.64612268e+01 -7.33829730e+00 -1.09463624e+00 5.17931175e+01 -11.6372 -3.5901 -0.0022 0.0030 0.0033 7.2806 48.0162 87.6767 109.2430 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 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 47.8946 87.5694 109.2358 227.8975 275.3958 291.4701 331.3186 494.9510 572.8131 602.1709 615.3988 675.7191 740.9318 750.8688 801.4062 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