Gaussian 09 GINC-KIMIK2028 CBGUSER 000190730 EM64L-G09RevD.01 18-Oct-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 286.2443999999998 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,11,12,10,15,8,7,9,13,14,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4;s1s7;s7s8;s8;s9s11;s2s6s7;s3s4s5;s5;s15;s15;s16;s17;s18s19;s2;s10;s11;s12;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8246.inp" -scrdir="/scratch/" chk=000190730.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 000190730 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 21 21 21 6 9 13 21 14 8 14 25 14 15 26 13 9 10 13 10 11 12 22 12 23 24 16 17 18 27 19 28 20 29 20 30 31 32 33 34 1.743 1.7542 1.3556 1.4612 1.2153 1.4311 1.4234 1.0201 1.418 1.4349 1.0204 1.3195 1.4137 1.3923 1.4804 1.4049 1.4201 1.3916 1.0986 1.3932 1.0887 1.0896 1.4113 1.4042 1.3953 1.0861 1.3959 1.0953 1.3986 1.0899 1.3985 1.0906 1.0873 1.0947 1.0956 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 13 8 8 14 14 14 15 1 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 2 2 6 3 3 4 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 32 32 33 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 21 14 25 25 15 26 26 13 10 13 13 10 11 11 7 12 12 8 22 22 12 23 23 11 24 24 6 7 7 4 5 5 16 17 17 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 32 33 34 33 34 34 94.4021 116.2101 124.6029 115.5982 119.7989 124.7179 119.7957 115.4863 108.9681 121.3279 109.2705 129.4016 122.6387 116.3537 121.0076 109.6416 129.3585 120.9998 117.6201 120.3014 122.0785 120.6641 120.1844 119.1515 118.3805 121.1098 120.5097 125.3894 116.8929 117.7177 123.2674 124.0169 112.7158 116.5754 122.8619 120.5628 119.1926 121.1128 119.6945 119.147 120.7921 120.0609 120.614 119.4954 119.8907 120.8003 119.2887 119.911 119.6834 120.1504 120.1662 109.8116 101.4272 109.8063 112.2079 110.9695 112.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 D78 9 6 6 21 21 13 13 13 14 14 25 25 8 8 25 25 15 15 26 26 14 14 26 26 1 1 10 10 13 13 9 9 13 13 9 9 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 23 23 5 5 17 17 5 5 16 16 15 15 27 27 15 15 28 28 16 16 29 29 17 17 30 30 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 9 9 13 13 21 21 21 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 13 13 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 7 12 6 7 32 33 34 10 11 10 11 3 5 3 5 3 4 3 4 16 17 16 17 2 7 1 12 1 12 8 22 8 22 2 6 2 6 7 22 7 22 12 23 12 23 11 24 11 24 9 24 9 24 18 27 18 27 19 28 19 28 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 31 0.0007 0.0001 179.9996 -0.0021 179.9988 -61.1131 -179.9744 61.166 -0.0055 179.9941 179.988 -0.0124 0.0109 -179.9899 -179.9823 0.0169 0.0181 -179.9811 -179.9615 0.0393 -179.9615 0.0441 0.0189 -179.9755 179.9996 -0.0013 179.9991 -0.0005 -0.0008 179.9997 0.0002 179.9996 -180.0 -0.0006 -179.9995 0.0014 0.0007 -179.9985 179.9999 0.0005 0.0003 -179.9992 180.0 -0.0005 -0.0004 179.9991 -179.9992 0.0007 0.0003 -179.9998 0.0001 -179.9998 -179.9994 0.0007 -179.9921 0.009 0.0024 -179.9965 179.9918 -0.0117 -0.0023 179.9942 -0.0007 179.9999 179.9982 -0.0012 0.0005 -179.9997 -179.996 0.0038 -0.0011 179.9995 179.9984 -0.001 0.0011 -179.9994 -179.9986 0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9916 LenP2D= 31268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.91D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00883 0.01221 0.01274 0.01331 0.01344 0.01371 0.01444 0.01483 0.01528 0.01737 0.01762 0.01785 0.01857 0.01958 0.01989 0.01996 0.02021 0.02047 0.02085 0.02108 0.02110 0.02110 0.02120 0.02127 0.02132 0.02157 0.02189 0.02279 0.05309 0.10114 0.10623 0.11250 0.15428 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16018 0.16020 0.16174 0.16521 0.19936 0.22002 0.22042 0.22250 0.22555 0.23317 0.23529 0.24008 0.24710 0.25000 0.25001 0.25090 0.25347 0.25644 0.26796 0.30579 0.33568 0.34019 0.34062 0.34208 0.34273 0.34544 0.34752 0.34835 0.34884 0.35045 0.35166 0.35459 0.36201 0.38264 0.39172 0.40631 0.40881 0.41160 0.41779 0.42038 0.42558 0.42971 0.44276 0.44327 0.44502 0.45081 0.45660 0.45999 0.46517 0.47266 0.49622 0.51107 0.55401 0.59849 0.87734 RFO step: Lambda=-8.63531743D-07. 1 2 0.00126584 0.00000070 0.00000042 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D71 D72 D73 D74 D75 D76 D77 D78 3.45387 3.43649 2.60377 2.79666 2.38935 2.68840 2.66132 1.93108 2.65482 2.69311 1.93200 2.53095 2.68733 2.67025 2.76224 2.67231 2.70516 2.66386 2.06126 2.65656 2.07469 2.06723 2.68748 2.68460 2.66266 2.07587 2.66746 2.06154 2.67233 2.07029 2.67096 2.07079 2.06906 2.08544 2.07662 2.08537 1.60254 2.02516 2.22430 2.00073 2.05815 2.23079 2.05750 1.99489 1.88932 2.12263 1.92737 2.23318 2.15877 2.03088 2.09354 1.92325 2.25834 2.10159 2.06115 2.11214 2.10990 2.12415 2.08354 2.07549 2.06331 2.12241 2.09747 2.12477 2.07612 2.08230 2.15851 2.16881 1.95586 2.03977 2.15622 2.08719 2.10169 2.09283 2.08867 2.08066 2.08491 2.11761 2.09907 2.08528 2.09884 2.11910 2.07290 2.09119 2.07866 2.10095 2.10357 1.92368 1.82481 1.92410 1.94348 1.90338 1.94360 -0.00027 0.00063 -3.14090 -0.00349 3.13730 -1.05079 -3.14116 1.05130 0.00424 -3.13771 -3.14132 -0.00009 -0.00048 3.14145 -3.13799 0.00394 0.00439 -3.13754 -3.13833 0.00292 -3.13874 0.00394 0.00394 -3.13656 3.14063 -0.00016 3.14135 -0.00030 -0.00080 3.14074 0.00067 -3.14026 -3.14026 0.00200 -3.14016 0.00065 0.00083 -3.14154 3.14076 -0.00150 -0.00046 3.14047 -3.14136 0.00020 -0.00011 3.14145 3.14124 -0.00002 -0.00029 -3.14155 0.00049 -3.14143 -3.14107 0.00020 -3.14053 0.00052 0.00001 3.14106 3.14046 -0.00132 -0.00001 3.14140 0.00000 3.14142 -3.14105 0.00037 0.00000 3.14138 -3.14141 -0.00002 -0.00002 -3.14149 -3.14144 0.00028 0.00002 3.14149 -3.14136 0.00010 -0.00005 -0.00012 -0.00008 0.00005 -0.00024 -0.00007 0.00014 -0.00003 0.00011 -0.00013 -0.00003 -0.00001 0.00016 0.00006 0.00010 0.00004 0.00008 0.00029 -0.00003 0.00004 0.00006 0.00005 0.00008 0.00002 0.00009 0.00009 0.00015 0.00000 0.00016 0.00004 0.00012 0.00004 0.00005 0.00007 0.00004 0.00007 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00009 0.00004 0.00005 0.00007 0.00004 -0.00012 0.00009 -0.00002 0.00002 0.00000 0.00009 0.00003 -0.00012 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 -0.00007 0.00008 -0.00001 0.00011 -0.00001 -0.00010 0.00007 -0.00009 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00080 -0.00037 -0.00027 0.00012 -0.00028 0.00001 0.00033 -0.00005 0.00036 0.00005 -0.00007 -0.00014 0.00032 0.00015 0.00046 0.00006 0.00016 0.00036 -0.00008 0.00024 0.00008 0.00010 0.00024 0.00004 0.00027 0.00009 0.00031 -0.00003 0.00024 0.00010 0.00027 0.00006 0.00011 0.00012 0.00005 0.00012 0.00003 -0.00013 -0.00024 -0.00002 0.00026 -0.00018 0.00025 -0.00007 0.00034 0.00006 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0.00022 0.00001 -0.00022 -0.00017 0.00027 -0.00009 0.00054 -0.00001 -0.00053 0.00022 -0.00030 0.00008 -0.00001 0.00007 -0.00006 0.00001 0.00030 -0.00032 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00021 -0.00002 -0.00017 0.00017 -0.00018 0.00061 -0.00045 -0.00035 -0.00014 0.00039 -0.00004 0.00005 0.00015 0.00047 0.00042 0.00008 0.00003 0.00055 0.00002 0.00095 0.00042 0.00013 0.00066 0.00050 0.00104 0.00033 0.00043 -0.00003 0.00007 -0.00012 -0.00065 0.00010 0.00001 0.00019 0.00010 0.00006 0.00012 -0.00004 0.00001 -0.00019 0.00032 -0.00010 0.00041 -0.00012 -0.00018 -0.00007 -0.00013 0.00007 0.00007 0.00002 0.00003 -0.00018 -0.00003 -0.00007 0.00007 0.00006 -0.00008 0.00005 -0.00009 0.00011 0.00013 0.00001 0.00003 -0.00013 -0.00019 -0.00003 -0.00008 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00007 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 3.45352 3.43574 2.60354 2.79675 2.38889 2.68831 2.66177 1.93100 2.65516 2.69285 1.93191 2.53084 2.68777 2.67033 2.76268 2.67240 2.70530 2.66452 2.06118 2.65662 2.07486 2.06739 2.68764 2.68461 2.66285 2.07610 2.66780 2.06154 2.67268 2.07042 2.67123 2.07088 2.06920 2.08564 2.07674 2.08557 1.60243 2.02507 2.22449 2.00069 2.05800 2.23035 2.05768 1.99515 1.88961 2.12282 1.92680 2.23357 2.15880 2.03093 2.09346 1.92374 2.25834 2.10111 2.06127 2.11186 2.11006 2.12419 2.08359 2.07540 2.06352 2.12242 2.09725 2.12459 2.07639 2.08220 2.15905 2.16880 1.95533 2.03999 2.15592 2.08728 2.10168 2.09290 2.08861 2.08068 2.08521 2.11730 2.09906 2.08526 2.09887 2.11905 2.07290 2.09123 2.07863 2.10099 2.10356 1.92366 1.82502 1.92408 1.94331 1.90355 1.94342 0.00033 0.00018 -3.14125 -0.00363 3.13768 -1.05083 -3.14111 1.05145 0.00471 -3.13729 -3.14124 -0.00006 0.00007 3.14146 -3.13704 0.00435 0.00452 -3.13688 -3.13783 0.00396 -3.13842 0.00437 0.00391 -3.13648 3.14051 -0.00081 3.14145 -0.00028 -0.00061 3.14084 0.00073 -3.14015 -3.14030 0.00201 -3.14035 0.00097 0.00073 -3.14113 3.14063 -0.00168 -0.00054 3.14034 -3.14129 0.00027 -0.00009 3.14147 3.14106 -0.00005 -0.00036 -3.14148 0.00054 -3.14152 -3.14102 0.00010 -3.14042 0.00065 0.00003 3.14109 3.14032 -0.00150 -0.00004 3.14132 0.00002 3.14141 -3.14105 0.00034 0.00001 3.14139 -3.14134 0.00004 -0.00005 -3.14150 -3.14144 0.00029 0.00003 3.14149 -3.14134 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000055 0.005463 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.750094e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 21 21 21 6 9 13 21 14 8 14 25 14 15 26 13 9 10 13 10 11 12 22 12 23 24 16 17 18 27 19 28 20 29 20 30 31 32 33 34 1.8277 1.8185 1.3779 1.4799 1.2644 1.4226 1.4083 1.0219 1.4049 1.4251 1.0224 1.3393 1.4221 1.413 1.4617 1.4141 1.4315 1.4097 1.0908 1.4058 1.0979 1.0939 1.4222 1.4206 1.409 1.0985 1.4116 1.0909 1.4141 1.0956 1.4134 1.0958 1.0949 1.1036 1.0989 1.1035 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 6 13 8 8 14 14 14 15 1 9 9 10 4 4 10 1 1 7 7 7 8 8 8 12 9 9 11 2 2 6 3 3 4 5 5 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 32 32 33 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 9 21 14 25 25 15 26 26 13 10 13 13 10 11 11 7 12 12 8 22 22 12 23 23 11 24 24 6 7 7 4 5 5 16 17 17 18 27 27 19 28 28 20 29 29 20 30 30 19 31 31 32 33 34 33 34 34 91.8189 116.0334 127.443 114.6334 117.9232 127.8146 117.8864 114.299 108.2499 121.6178 110.4301 127.952 123.6884 116.3608 119.9508 110.1943 129.3934 120.4124 118.0952 121.0166 120.8882 121.705 119.3782 118.9168 118.2188 121.605 120.1762 121.7401 118.9531 119.3068 123.6736 124.2637 112.0627 116.8703 123.5423 119.5874 120.4179 119.9101 119.6719 119.2133 119.4563 121.3304 120.2676 119.478 120.2544 121.4155 118.7683 119.8162 119.0983 120.3758 120.5259 110.2187 104.5537 110.2429 111.3533 109.0555 111.3602 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D71 D72 D73 D74 D75 D76 D77 9 6 6 21 21 13 13 13 14 14 25 25 8 8 25 25 15 15 26 26 14 14 26 26 1 1 10 10 13 13 9 9 13 13 9 9 10 10 4 4 11 11 4 4 10 10 1 1 7 7 8 8 23 23 5 5 17 17 5 5 16 16 15 15 27 27 15 15 28 28 16 16 29 29 17 17 30 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 9 9 13 13 21 21 21 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 13 13 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 7 12 6 7 32 33 34 10 11 10 11 3 5 3 5 3 4 3 4 16 17 16 17 2 7 1 12 1 12 8 22 8 22 2 6 2 6 7 22 7 22 12 23 12 23 11 24 11 24 9 24 9 24 18 27 18 27 19 28 19 28 20 29 20 29 20 30 20 30 19 31 19 31 18 31 18 -0.0155 0.0362 -179.9604 -0.2 179.754 -60.2057 -179.975 60.2351 0.2428 -179.7778 -179.9845 -0.0051 -0.0276 179.9917 -179.7938 0.2256 0.2516 -179.7679 -179.8131 0.1674 -179.8368 0.2258 0.2259 -179.7114 179.9447 -0.0092 179.9861 -0.0169 -0.0459 179.951 0.0383 -179.9238 -179.9236 0.1143 -179.9177 0.0375 0.0477 -179.9971 179.9521 -0.0857 -0.0266 179.9356 -179.9866 0.0114 -0.0064 179.9916 179.9798 -0.0011 -0.0165 -179.9974 0.028 -179.9908 -179.9699 0.0112 -179.9393 0.0297 0.0006 179.9696 179.935 -0.0756 -0.0007 179.9887 0.0003 179.9902 -179.9687 0.0212 -0.0002 179.9879 -179.9894 -0.0013 -0.0012 -179.9939 -179.991 0.0162 0.0011 179.9939 -179.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2443999999998 AuxInfo=1/0/N:21,20,18,19,16,17,11,12,10,15,8,7,9,13,14,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4;s1s7;s7s8;s8;s9s11;s2s6s7;s3s4s5;s5;s15;s15;s16;s17;s18s19;s2;s10;s11;s12;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.836253 0.000000 6.702038 4.661059 0.000000 5.944641 5.388012 2.323915 0.000000 8.188133 6.854737 2.327136 2.365456 0.000000 1.743045 2.377082 6.251199 6.127778 8.117276 0.000000 2.596693 2.417557 4.116243 3.729928 5.774492 2.397852 0.000000 4.513578 4.372857 2.907187 1.431063 3.732047 4.772894 2.392913 0.000000 1.754169 3.608803 5.195676 4.207382 6.489634 2.566064 1.413703 2.778919 0.000000 3.938465 2.980287 2.773024 2.488069 4.395162 3.728671 1.392302 1.404927 2.446188 0.000000 4.085650 5.131816 4.308252 2.422548 4.770298 4.860044 2.782004 1.420060 2.391823 2.458847 0.000000 2.847807 4.834867 5.286901 3.715373 6.080827 3.948887 2.441668 2.444502 1.391639 2.854355 1.393201 0.000000 2.504888 1.355592 4.965630 5.075241 6.919615 1.319506 1.480377 3.821803 2.360392 2.597430 4.243137 3.683599 0.000000 6.854224 5.462328 1.215268 1.423369 1.417968 6.708118 4.385458 2.527332 5.196566 2.997129 3.769472 4.963411 5.502319 0.000000 9.371141 7.573768 2.920133 3.737290 1.434889 9.115116 6.861543 5.028350 7.723762 5.470019 6.159156 7.433665 7.854496 2.527277 0.000000 10.599869 8.972552 4.312224 4.769065 2.421285 10.446307 8.146529 6.152720 8.909440 6.756178 7.137813 8.476761 9.205877 3.762030 1.411307 0.000000 9.499061 7.161117 2.797041 4.407565 2.493424 8.984752 6.911886 5.478040 7.970393 5.566889 6.771229 7.921465 7.676932 3.004432 1.404172 2.445162 0.000000 11.791266 9.861210 5.270509 6.070807 3.705430 11.510088 9.278925 7.415572 10.136289 7.888323 8.469614 9.786113 10.234410 4.941682 2.420630 1.395267 2.805855 0.000000 10.823597 8.266393 4.137196 5.793774 3.751331 10.217199 8.228397 6.872040 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9.580718 7.157364 8.252051 9.468323 9.235739 4.479093 2.442973 2.811750 1.411562 2.437527 0.000000 12.206406 9.940387 5.350210 6.541346 4.265049 11.731521 9.580619 7.817887 10.529740 8.180493 8.963938 10.261336 10.404999 5.282660 2.841844 2.448215 2.463759 1.414136 1.413412 0.000000 4.551274 1.479927 6.104836 6.892574 8.347661 2.738617 3.779680 5.874669 4.785542 4.475774 6.559562 6.122499 2.424583 6.972794 9.083642 10.493322 8.666095 11.405498 9.762838 11.083866 0.000000 4.844214 2.766133 2.191088 2.774271 4.195771 4.198188 2.185150 2.184780 3.464998 1.090774 3.459234 3.967237 2.882294 2.796972 5.121579 6.476114 5.082350 7.555213 6.407153 7.535318 4.205424 0.000000 5.077266 6.248030 4.883857 2.621148 4.684769 5.977408 3.892134 2.190105 3.410333 3.452907 1.097881 2.161983 5.338933 4.027090 6.109222 6.839755 7.022425 8.242873 8.391733 8.943122 7.654064 4.362053 0.000000 3.172605 5.826028 6.429147 4.597420 6.891177 4.630177 3.458693 3.466154 2.190909 3.970301 2.172314 1.093930 4.559324 5.933721 8.299786 9.186314 9.005075 10.569898 10.412766 11.135654 6.972460 5.061073 2.486581 0.000000 6.531147 6.348398 3.243426 1.021885 2.447304 6.894252 4.493099 2.068828 4.713971 3.371309 2.509259 3.914004 5.884684 2.091753 3.866866 4.609287 4.865089 6.005151 6.198368 6.694014 7.828286 3.773344 2.252317 4.587709 0.000000 8.480857 7.582707 3.245093 2.445239 1.022373 8.591889 6.181900 3.863063 6.669447 4.854343 4.607055 6.003437 7.434037 2.088655 2.067694 2.511300 3.376091 3.917938 4.510599 4.741752 9.022377 4.819294 4.330000 6.704857 2.117156 0.000000 10.741842 9.579328 4.900138 4.696950 2.633431 10.781859 8.390038 6.119185 8.933181 7.024385 6.851535 8.253946 9.577831 4.036083 2.187970 1.098502 3.452763 2.173586 3.910246 3.440870 10.966790 6.829153 6.472771 8.908922 4.343822 2.266503 0.000000 9.064033 6.498740 2.192730 4.183041 2.754850 8.390962 6.397429 5.103269 7.523703 5.063242 6.464596 7.562911 7.052983 2.780494 2.175440 3.442825 1.090919 3.927935 2.187240 3.456220 7.628304 4.246972 6.804139 8.569239 4.805197 3.754373 4.350768 0.000000 12.890055 11.197438 6.422191 6.890980 4.594450 12.708146 10.393855 8.294364 11.114632 8.985830 9.189731 10.574752 11.431249 5.923619 3.445588 2.169055 3.932570 1.095552 3.435001 2.182011 12.472891 8.567127 8.905618 11.300238 6.712532 4.595409 2.491923 5.023427 0.000000 11.540212 8.719539 4.699039 6.556543 4.664433 10.765514 8.873489 7.583242 10.026860 7.560924 8.912655 10.053665 9.427660 5.154029 3.430916 3.907549 2.163834 3.432431 1.095814 2.176870 9.679814 6.700988 9.155994 11.043494 7.024050 5.483465 5.006049 2.506355 4.344527 0.000000 13.251327 10.856883 6.363794 7.633296 5.359811 12.720080 10.612417 8.899391 11.592696 9.220510 10.056796 11.348986 11.387051 6.361760 3.936737 3.441497 3.454222 2.182767 2.183715 1.094898 11.943506 8.534373 10.036372 12.228779 7.786365 5.815353 4.345628 4.360885 2.519776 2.514412 0.000000 4.469346 2.130008 6.725200 7.373431 8.915718 2.707455 4.104504 6.291863 4.938752 4.938633 6.856850 6.299849 2.722596 7.537525 9.693170 11.090454 9.316304 12.026689 10.425208 11.732976 1.103569 4.780703 7.946284 7.072332 8.274428 9.552498 11.531537 8.293002 13.085372 10.356177 12.599704 0.000000 5.600350 2.053071 6.037393 7.184317 8.366762 3.808985 4.499244 6.335102 5.655077 4.922136 7.196703 6.927620 3.297150 7.047356 8.942892 10.364728 8.362022 11.165257 9.349333 10.714165 1.098901 4.414497 8.272588 7.843472 8.168304 9.132673 10.937220 7.289028 12.250648 9.152544 11.509003 1.818953 0.000000 4.469724 2.130283 6.727804 7.379364 8.921386 2.705504 4.107442 6.297080 4.941752 4.942725 6.862094 6.304060 2.723160 7.542241 9.697268 11.096399 9.316563 12.031269 10.424444 11.734506 1.103531 4.784002 7.952076 7.076421 8.280793 9.559822 11.539680 8.290913 13.091129 10.352657 12.600470 1.797454 1.818996 0.000000 0.7035916 0.1040200 0.0906757 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9824 LenP2D= 30912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.40D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1290.51759771174 -1290.41847013396 0.099127577778 -1290.78992701371 -0.371456879749 -1290.78512719429 0.004799819426 -1290.88202698025 -0.096899785968 -1290.92357739671 -0.041550416455 -1290.92571257758 -0.002135180865 -1290.92613557689 -0.000422999312 -1290.92620155955 -0.000065982661 -1290.92620588023 -0.000004320681 -1290.92625031564 -0.000044435410 -1290.92625046848 -0.000000152840 -1290.92625052589 -0.000000057410 -1290.92625082603 -0.000000300143 -1290.92625085310 -0.000000027069 -1290.92625085395 -0.000000000849 -1290.92625085415 -0.000000000196 -1290.92625085414 0.000000000002 -1290.92625085412 0.000000000021 -1290.92625085 19 1.286458940541e+03 -6.258456808797e+03 2.065766560170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10261917e+00 1.48212634e+00 1.40614570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040798289 0.022093064 0.000083993 0.004847018 -0.003205489 -0.000053098 -0.012713889 -0.063631102 -0.004835441 0.001078020 -0.008092450 -0.000464723 -0.003334890 -0.008555472 -0.000679750 -0.007022092 -0.024906912 -0.001953981 -0.016364794 -0.010068951 -0.001289640 0.018782132 0.003673217 0.000910674 0.010334030 -0.004152550 0.000055008 0.009552824 -0.012633789 -0.000535692 0.001464199 0.000446426 0.000093551 -0.003628711 0.011919911 0.000689139 0.026576035 0.021395102 0.002413919 0.013666206 0.072690210 0.005511083 -0.015498011 0.017185107 0.000678221 -0.001248658 -0.001253678 -0.000120334 -0.011702467 -0.012289633 -0.001274849 0.009488443 0.006634355 0.000796139 0.002348201 -0.007587283 -0.000449603 0.009585580 -0.006939877 -0.000168951 0.008689339 -0.004367011 -0.000005264 -0.002958419 0.006564883 0.000313532 0.003059487 0.004691157 0.000441193 -0.001370093 0.003250288 0.000184396 0.001635609 0.000195942 0.000064303 -0.001172733 0.000707200 -0.000007489 -0.001344474 0.007589092 0.000467539 0.003193045 0.003940996 0.000358365 0.003460835 0.002099420 0.000273636 -0.000268750 -0.003315148 -0.000233988 0.004968513 -0.002469251 -0.000000197 -0.004892825 -0.002400738 0.002968335 -0.003729457 -0.007258776 -0.000630317 -0.004680965 -0.001948259 -0.003599709 0.072690210 0.012848082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1290.93990870240 -1290.93998999327 -0.000081290875 -1290.93998629421 0.000003699060 -1290.93999074213 -0.000004447918 -1290.94007178512 -0.000081042986 -1290.94007166813 0.000000116983 -1290.94007191466 -0.000000246528 -1290.94007218690 -0.000000272233 -1290.94007224166 -0.000000054763 -1290.94007224286 -0.000000001199 -1290.94007224293 -0.000000000070 -1290.94007224290 0.000000000026 -1290.94007224 12 1.285577228134e+03 -6.214978165750e+03 2.044507915394e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125354 -18.805438 -18.746820 -14.056482 -14.054176 -14.019738 -10.048127 -9.996371 -9.969866 -9.961984 -9.946291 -9.945678 -9.931946 -9.929838 -9.928977 -9.914612 -9.914013 -9.912428 -9.907663 -9.904705 -9.901187 -7.725062 -5.748612 -5.743378 -5.734386 -0.988596 -0.978710 -0.886927 -0.868226 -0.861145 -0.788499 -0.772274 -0.714302 -0.708001 -0.683978 -0.679451 -0.665950 -0.638607 -0.606884 -0.586334 -0.567531 -0.548978 -0.537902 -0.525772 -0.512227 -0.493238 -0.478962 -0.453350 -0.442247 -0.430263 -0.418858 -0.417129 -0.412775 -0.406845 -0.398709 -0.391653 -0.387094 -0.380268 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74114 1.22720 0.97962 1.00588 1.11066 0.84869 1.79502 1.78737 1.81025 0.21109 0.21262 0.20907 0.65960 0.55773 0.85017 0.43899 0.29462 0.89788 1.13235 0.85933 0.94893 0.89504 1.16488 0.96230 1.29950 0.38493 0.14612 0.46812 1.13250 0.85921 0.97066 0.86258 1.29719 1.02488 1.06751 0.43463 0.22450 0.40600 1.15909 0.83119 0.81666 0.75521 0.96217 0.97133 1.19696 0.17497 0.15461 0.49724 1.15909 0.83118 0.81778 0.75101 0.96125 0.97440 1.19384 0.14457 0.17499 0.49564 1.16014 0.82993 0.90034 0.91786 1.01086 0.85363 0.92987 0.20977 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0.75611 0.53435 0.91295 0.94099 0.74695 -0.05254 0.14096 0.24631 1.17440 0.81420 0.75348 0.52744 0.93246 0.90824 0.76863 0.12274 0.00658 0.24947 1.17437 0.81430 0.75248 0.68056 0.87654 0.77131 0.97932 0.14160 0.11146 0.20137 0.50013 0.16221 0.51525 0.26449 0.51394 0.24091 0.50016 0.20858 0.50014 0.21192 0.51612 0.27105 0.50596 0.18686 0.51610 0.25796 0.51569 0.25758 0.51565 0.25500 0.50975 0.24814 0.51350 0.25214 0.50974 0.24797 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.362384 -0.261500 -0.279661 -0.519434 -0.503768 -0.411714 0.467941 0.529589 -0.434283 -0.463489 -0.479157 -0.244890 0.143538 0.266659 0.479030 -0.449111 -0.332159 -0.197473 -0.214616 -0.257642 -0.503309 0.337664 0.220263 0.245157 0.291256 0.287943 0.212831 0.307181 0.225941 0.226725 0.229356 0.242107 0.234353 0.242288 0.00000 1.12543715e+00 1.59726040e+00 1.56332489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8606 4.0598 0.3974 4.9823 -130.8457 -100.4105 -136.0516 8.0483 0.3538 2.2917 -8.4097 22.0254 -13.6157 8.0483 0.3538 2.2917 266.0957 -17.0953 50.1272 9.2545 0.2733 25.2860 11.8480 -12.3451 13.5446 0.0844 -12650.8350 -1626.8163 -191.4264 -123.5449 -239.2636 48.2091 -28.9711 -244.8052 -64.5551 -2061.6453 -2342.2433 -386.7318 16.7290 -56.5960 -0.9229 0 -1290.9400722 8.066E-9 1.001E-4 -6.2524203,16.3753547,-10.1229345,5.9837362,0.263014,1.7038243 C01 [X(C15H13N3O2S1)] 1.1254371 1.5972604 0.1563325 @ 0.000093940 0.000001456 0.000016903 -0.000050341 0.000088898 -0.000001703 0.000094746 0.000225519 -0.000009732 -0.000128503 0.000134198 0.000002074 0.000188636 0.000080998 -0.000014309 0.000033479 0.000057434 -0.000016682 0.000240462 -0.000044017 0.000002642 0.000146742 0.000020079 0.000003363 -0.000503045 -0.000232983 -0.000035585 0.000073407 0.000002262 0.000007824 -0.000041254 0.000005237 0.000004561 0.000163348 0.000168014 0.000014803 -0.000032800 -0.000118269 0.000009654 -0.000102808 -0.000481415 0.000035225 -0.000140504 0.000062217 0.000002098 -0.000007478 -0.000027657 0.000000428 -0.000199561 0.000086213 -0.000008660 0.000035202 0.000100518 0.000012441 0.000034075 -0.000114053 -0.000011377 0.000072039 -0.000068067 -0.000004133 0.000032914 0.000029548 -0.000003594 -0.000036334 0.000008862 -0.000006799 0.000020083 0.000060791 0.000010829 -0.000013718 0.000054894 0.000012689 0.000001177 -0.000031555 -0.000007665 -0.000010581 -0.000032455 0.000011088 -0.000000698 0.000087628 0.000013705 0.000018840 -0.000030230 -0.000000695 0.000032960 0.000030605 0.000006362 -0.000003573 -0.000034836 -0.000008590 0.000046796 -0.000025607 -0.000002628 -0.000030768 -0.000013512 0.000055354 -0.000000136 -0.000048898 -0.000013438 -0.000026744 -0.000001815 -0.000076454 286.2443999999998 AuxInfo=1/0/N:21,20,18,19,16,17,11,12,10,15,8,7,9,13,14,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4;s1s7;s7s8;s8;s9s11;s2s6s7;s3s4s5;s5;s15;s15;s16;s17;s18s19;s2;s10;s11;s12;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000190730 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2443999999998 0 1 AuxInfo=1/0/N:21,20,18,19,16,17,11,12,10,15,8,7,9,13,14,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4;s1s7;s7s8;s8;s9s11;s2s6s7;s3s4s5;s5;s15;s15;s16;s17;s18s19;s2;s10;s11;s12;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8805.inp" -scrdir="/scratch/" chk=000190730-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 000190730 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 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 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| 0.000531 0.000103 0.087026 0.020526 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.885361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1593.9529674490 244 568 244 78 78 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2443999999998 AuxInfo=1/0/N:21,20,18,19,16,17,11,12,10,15,8,7,9,13,14,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4;s1s7;s7s8;s8;s9s11;s2s6s7;s3s4s5;s5;s15;s15;s16;s17;s18s19;s2;s10;s11;s12;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.924949 0.000000 6.911929 4.780798 0.000000 6.046623 5.416210 2.357246 0.000000 8.295790 6.948911 2.360608 2.333092 0.000000 1.827707 2.373577 6.388859 6.177237 8.193467 0.000000 2.667341 2.446438 4.255980 3.759723 5.831486 2.418041 0.000000 4.624059 4.403645 2.975291 1.422638 3.709106 4.831391 2.424561 0.000000 1.818512 3.651584 5.335022 4.244007 6.522767 2.618873 1.422071 2.824762 0.000000 4.031837 2.999140 2.887652 2.501087 4.438778 3.758473 1.413036 1.414127 2.475046 0.000000 4.173024 5.163053 4.383568 2.425211 4.726326 4.920797 2.794277 1.431511 2.416074 2.463798 0.000000 2.923678 4.883713 5.398798 3.735719 6.065977 4.022856 2.457435 2.478043 1.409656 2.876479 1.405791 0.000000 2.582143 1.377857 5.071960 5.074539 6.963796 1.339320 1.461714 3.824748 2.368559 2.583369 4.242164 3.699380 0.000000 7.001444 5.557869 1.264389 1.408308 1.404871 6.805930 4.470246 2.538383 5.271177 3.063795 3.775970 5.002154 5.563602 0.000000 9.542574 7.772290 2.991582 3.713843 1.425130 9.271922 6.987681 5.035219 7.808576 5.574913 6.129833 7.446516 7.987802 2.541593 0.000000 10.721793 9.164339 4.390840 4.726827 2.426022 10.575358 8.240138 6.126213 8.945669 6.836695 7.053694 8.428135 9.315613 3.773258 1.422151 0.000000 9.810685 7.487443 2.910232 4.450327 2.507299 9.273972 7.163049 5.579977 8.184083 5.779100 6.847847 8.056910 7.944718 3.072338 1.420628 2.456785 0.000000 11.986385 10.149268 5.388316 6.060320 3.729396 11.723311 9.444243 7.434211 10.235425 8.031655 8.424462 9.785249 10.431216 4.987630 2.457021 1.409019 2.837051 0.000000 11.184323 8.675450 4.272423 5.844871 3.774695 10.572511 8.526266 6.991527 9.580718 7.157364 8.252052 9.468323 9.235739 4.479093 2.442973 2.811750 1.411562 2.437527 0.000000 12.206406 9.940387 5.350210 6.541346 4.265048 11.731522 9.580618 7.817886 10.529740 8.180493 8.963938 10.261336 10.404998 5.282659 2.841844 2.448214 2.463759 1.414135 1.413411 0.000000 4.551274 1.479927 6.104836 6.892573 8.347661 2.738617 3.779680 5.874669 4.785542 4.475775 6.559562 6.122499 2.424583 6.972794 9.083642 10.493322 8.666095 11.405498 9.762838 11.083866 0.000000 4.844214 2.766133 2.191088 2.774270 4.195771 4.198189 2.185150 2.184780 3.464998 1.090774 3.459234 3.967237 2.882294 2.796972 5.121579 6.476113 5.082350 7.555214 6.407153 7.535317 4.205424 0.000000 5.077266 6.248029 4.883857 2.621148 4.684769 5.977408 3.892134 2.190105 3.410333 3.452907 1.097881 2.161983 5.338933 4.027090 6.109222 6.839755 7.022425 8.242874 8.391734 8.943121 7.654064 4.362054 0.000000 3.172606 5.826028 6.429147 4.597419 6.891177 4.630178 3.458694 3.466155 2.190910 3.970301 2.172314 1.093930 4.559325 5.933721 8.299786 9.186314 9.005075 10.569899 10.412766 11.135653 6.972461 5.061073 2.486581 0.000000 6.531147 6.348398 3.243427 1.021886 2.447304 6.894253 4.493099 2.068828 4.713971 3.371309 2.509259 3.914004 5.884684 2.091753 3.866866 4.609287 4.865089 6.005151 6.198369 6.694013 7.828286 3.773344 2.252317 4.587709 0.000000 8.480857 7.582708 3.245094 2.445239 1.022373 8.591890 6.181899 3.863063 6.669447 4.854344 4.607056 6.003437 7.434038 2.088656 2.067695 2.511300 3.376091 3.917938 4.510599 4.741752 9.022378 4.819295 4.330000 6.704857 2.117156 0.000000 10.741841 9.579328 4.900137 4.696951 2.633431 10.781859 8.390037 6.119184 8.933181 7.024385 6.851535 8.253946 9.577830 4.036083 2.187970 1.098503 3.452762 2.173587 3.910246 3.440871 10.966790 6.829153 6.472771 8.908921 4.343822 2.266502 0.000000 9.064033 6.498740 2.192730 4.183041 2.754850 8.390962 6.397428 5.103269 7.523703 5.063242 6.464596 7.562911 7.052982 2.780494 2.175440 3.442825 1.090920 3.927936 2.187241 3.456220 7.628303 4.246971 6.804140 8.569239 4.805198 3.754373 4.350769 0.000000 12.890055 11.197438 6.422191 6.890981 4.594450 12.708147 10.393854 8.294363 11.114632 8.985830 9.189731 10.574752 11.431248 5.923619 3.445588 2.169055 3.932569 1.095551 3.435001 2.182011 12.472891 8.567126 8.905619 11.300238 6.712532 4.595409 2.491924 5.023427 0.000000 11.540212 8.719539 4.699039 6.556543 4.664433 10.765515 8.873489 7.583242 10.026861 7.560925 8.912656 10.053665 9.427660 5.154029 3.430916 3.907548 2.163834 3.432431 1.095814 2.176869 9.679814 6.700988 9.155994 11.043495 7.024050 5.483465 5.006049 2.506355 4.344526 0.000000 13.251328 10.856884 6.363794 7.633296 5.359812 12.720080 10.612417 8.899391 11.592697 9.220510 10.056796 11.348986 11.387051 6.361761 3.936737 3.441497 3.454222 2.182767 2.183715 1.094898 11.943506 8.534373 10.036372 12.228779 7.786365 5.815354 4.345629 4.360886 2.519776 2.514411 0.000000 4.469346 2.130008 6.725200 7.373430 8.915718 2.707455 4.104504 6.291863 4.938751 4.938632 6.856849 6.299848 2.722596 7.537524 9.693170 11.090453 9.316304 12.026689 10.425208 11.732975 1.103569 4.780702 7.946283 7.072332 8.274427 9.552498 11.531536 8.293001 13.085371 10.356176 12.599704 0.000000 5.600349 2.053072 6.037393 7.184316 8.366763 3.808985 4.499244 6.335102 5.655076 4.922136 7.196703 6.927619 3.297150 7.047356 8.942892 10.364727 8.362023 11.165257 9.349333 10.714165 1.098901 4.414497 8.272588 7.843472 8.168304 9.132674 10.937220 7.289027 12.250647 9.152544 11.509003 1.818953 0.000000 4.469724 2.130283 6.727804 7.379364 8.921386 2.705504 4.107442 6.297080 4.941752 4.942726 6.862093 6.304060 2.723160 7.542240 9.697268 11.096399 9.316563 12.031270 10.424444 11.734506 1.103530 4.784002 7.952076 7.076422 8.280793 9.559822 11.539680 8.290913 13.091129 10.352658 12.600470 1.797454 1.818996 0.000000 C15H13N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2443999999998 AuxInfo=1/0/N:21,20,18,19,16,17,11,12,10,15,8,7,9,13,14,5,4,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1/rA:34SOO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s1;;s4;s1s7;s7s8;s8;s9s11;s2s6s7;s3s4s5;s5;s15;s15;s16;s17;s18s19;s2;s10;s11;s12;s4;s5;s16;s17;s18;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7035917 0.1040200 0.0906757 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= 12246 NPrTT= 62607 LenC2= 9824 LenP2D= 30912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.40D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1290.53809952654 -1290.31762923803 0.220470288515 -1290.77256845564 -0.454939217609 -1290.81147261370 -0.038904158061 -1290.91830322505 -0.106830611356 -1290.93591262575 -0.017609400694 -1290.93960504519 -0.003692419437 -1290.93995599779 -0.000350952604 -1290.94000698579 -0.000050988004 -1290.94001449017 -0.000007504379 -1290.94003948383 -0.000024993654 -1290.94003932533 0.000000158499 -1290.94003970951 -0.000000384179 -1290.94003986300 -0.000000153489 -1290.94003990617 -0.000000043176 -1290.94003990830 -0.000000002126 -1290.94003990855 -0.000000000251 -1290.94003990856 -0.000000000015 -1290.94003990858 -0.000000000015 -1290.94003991 19 1.285577345781e+03 -6.214978541074e+03 2.044508187935e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084249. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 8.54D+02 1.79D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 4.59D+02 4.93D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.69D+00 1.69D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.51D-03 5.90D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 4.30D-07 5.55D-05. 20 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.15D-11 5.01D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.86D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.807 -7.357 231.132 -0.161 -0.267 83.039 638.014 -18.127 502.670 -0.596 -0.837 123.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2473.500S 2017-10-18T03:28:39.000+02:00 -88.12535 -18.80544 -18.74681 -14.05648 -14.05417 -14.01974 -10.04812 -9.99637 -9.96986 -9.96198 -9.94629 -9.94568 -9.93195 -9.92984 -9.92898 -9.91461 -9.91401 -9.91243 -9.90766 -9.90470 -9.90118 -7.72506 -5.74861 -5.74337 -5.73438 -0.98859 -0.97871 -0.88693 -0.86823 -0.86114 -0.78850 -0.77227 -0.71430 -0.70800 -0.68398 -0.67945 -0.66595 -0.63861 -0.60688 -0.58633 -0.56753 -0.54898 -0.53790 -0.52577 -0.51223 -0.49324 -0.47896 -0.45335 -0.44225 -0.43026 -0.41886 -0.41713 -0.41277 -0.40685 -0.39871 -0.39165 -0.38709 -0.38027 -0.37347 -0.37171 -0.36429 -0.34826 -0.33624 -0.32647 -0.32285 -0.31586 -0.30668 -0.29692 -0.29432 -0.27676 -0.26280 -0.24649 -0.24396 -0.22943 -0.22563 -0.21662 -0.20124 -0.18630 -0.07468 -0.05572 -0.04883 -0.04081 -0.03046 0.00126 0.00711 0.01876 0.02381 0.05463 0.07065 0.08539 0.09915 0.10152 0.10478 0.10571 0.12303 0.12766 0.13465 0.13964 0.14754 0.15581 0.16839 0.17415 0.17887 0.18105 0.18575 0.20263 0.21567 0.21677 0.22207 0.23347 0.23363 0.24003 0.24458 0.24661 0.26269 0.26850 0.26863 0.27625 0.28217 0.28606 0.28759 0.29603 0.30577 0.30737 0.31225 0.31890 0.32787 0.33221 0.33365 0.34708 0.35102 0.35464 0.35904 0.36370 0.37214 0.37820 0.37875 0.38771 0.39049 0.39126 0.39765 0.40169 0.40445 0.40989 0.41554 0.41767 0.43286 0.43788 0.45283 0.46382 0.47156 0.47460 0.47820 0.48065 0.49486 0.50126 0.51658 0.52328 0.54113 0.54789 0.55650 0.57834 0.58715 0.59815 0.60615 0.61861 0.62115 0.62517 0.62784 0.65254 0.65324 0.67351 0.68229 0.69756 0.71115 0.72696 0.76148 0.77334 0.77515 0.79132 0.79625 0.80997 0.81676 0.85844 0.86694 0.87596 0.90551 0.90934 0.91628 0.93858 0.95384 0.95885 0.96925 0.98428 1.01335 1.01911 1.04807 1.05280 1.06410 1.07736 1.10345 1.10883 1.12791 1.14342 1.15745 1.17306 1.19376 1.19819 1.23352 1.27698 1.29691 1.35841 1.37640 1.39562 1.44766 1.48551 1.50939 1.72982 1.76726 5.07988 5.12401 5.17338 7.40772 22.26059 22.31005 22.39739 22.51203 22.51814 22.54269 22.55458 22.56436 22.60789 22.62969 22.67197 22.67231 22.70795 22.76737 22.78338 31.46022 31.50017 31.51523 41.54100 41.54740 191.66010 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.362356 -0.261493 -0.279745 -0.519516 -0.503837 -0.411712 0.467913 0.529752 -0.434255 -0.463658 -0.479121 -0.244858 0.143534 0.266883 0.479079 -0.449064 -0.332368 -0.197497 -0.214627 -0.257615 -0.503291 0.337641 0.220280 0.245148 0.291265 0.287944 0.212838 0.307252 0.225958 0.226735 0.229344 0.242104 0.234347 0.242283 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N N C C C C C C C C C C C C C C C 0.362356 -0.261493 -0.279745 -0.228250 -0.215893 -0.411712 0.467913 0.529752 -0.434255 -0.126017 -0.258841 0.000290 0.143534 0.266883 0.479079 -0.236225 -0.025116 0.028461 0.012108 -0.028271 0.215442 0.00000 -1.17407786e+00 -1.56968552e+00 6.97080432e-03 3.66806804e+02 -7.35657752e+00 2.31131868e+02 -1.60908691e-01 -2.67287837e-01 8.30388030e+01 -11.4618 -3.9952 0.0008 0.0010 0.0015 2.1791 8.3640 25.2919 48.8526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3662 25.2551 48.8519 61.5102 73.8062 94.5079 122.5580 129.5035 154.8978 191.5916 194.2395 205.9910 228.0643 268.7169 277.6409 325.1963 348.2211 357.5829 406.7263 408.3296 422.0489 447.8429 487.5087 507.5180 518.9781 538.2552 561.4296 573.7945 613.8195 614.2342 667.2860 674.8375 695.1658 698.4430 699.1600 736.6626 757.3197 764.8773 765.9787 810.9527 837.6637 839.3152 912.6411 913.1437 939.5221 945.2358 956.2539 970.0025 982.9287 997.9229 998.7345 1026.6539 1032.2577 1090.3317 1105.4995 1115.7864 1160.5654 1163.1021 1172.3869 1179.3888 1188.8422 1233.5256 1256.1605 1274.9858 1315.6344 1326.3017 1384.3516 1384.7734 1404.3700 1428.9285 1436.6226 1448.6455 1455.8444 1465.3571 1480.4033 1488.3896 1510.7395 1516.0288 1582.2091 1602.1765 1616.4441 1619.4618 1652.3219 2998.8895 3098.4181 3103.7330 3114.0374 3132.7970 3144.8433 3147.8188 3161.4324 3166.2495 3198.9456 3199.2340 3519.3046 3533.1498 3.9265 8.1004 5.8722 7.2464 5.3710 3.3905 4.9747 2.9536 1.2712 6.3822 4.8445 6.0616 3.1518 6.7129 5.4560 4.5611 7.2194 6.2837 2.9300 7.8966 2.9178 1.7324 7.1097 9.2579 2.8071 4.3642 8.9592 7.4356 1.1908 6.2600 4.0809 7.1299 1.9862 8.2510 10.1108 5.7631 7.0074 1.7036 6.8969 1.5004 5.9599 1.2720 7.3681 1.4316 1.4040 1.3769 4.5450 1.3507 6.0416 5.5136 1.3061 3.7588 2.8104 1.5619 2.3081 1.2556 1.4905 1.5539 1.0518 2.2398 1.1137 1.9629 1.7141 1.9575 2.0399 2.2229 5.8640 3.2352 4.5469 2.5003 2.7226 1.0499 2.1130 1.1078 3.1930 2.6137 2.1655 2.1277 5.4224 5.4592 6.0852 6.4969 3.8342 1.0295 1.1045 1.0890 1.0894 1.0865 1.0932 1.1048 1.0951 1.0999 1.0942 1.0938 1.0765 1.0757 0.0001 0.0030 0.0083 0.0162 0.0172 0.0178 0.0440 0.0292 0.0180 0.1380 0.1077 0.1515 0.0966 0.2856 0.2478 0.2842 0.5158 0.4734 0.2856 0.7757 0.3062 0.2047 0.9956 1.4050 0.4455 0.7450 1.6638 1.4424 0.2644 1.3915 1.0706 1.9131 0.5655 2.3715 2.9120 1.8427 2.3679 0.5872 2.3842 0.5814 2.4639 0.5280 3.6158 0.7033 0.7302 0.7248 2.4486 0.7488 3.4391 3.2351 0.7676 2.3342 1.7644 1.0940 1.6620 0.9210 1.1828 1.2385 0.8518 1.8355 0.9274 1.7597 1.5936 1.8748 2.0803 2.3039 6.6212 3.6552 5.2836 3.0078 3.3107 1.2981 2.6386 1.4015 4.1229 3.4114 2.9120 2.8813 7.9978 8.2565 9.3680 10.0391 6.1676 5.4550 6.2472 6.1806 6.2240 6.2828 6.3699 6.4497 6.4488 6.4968 6.5974 6.5961 7.8557 7.9114 0.8945 0.0151 0.2848 6.8153 6.3045 5.3424 4.1949 0.9634 0.3467 1.7491 2.6255 2.2800 1.5871 0.2238 8.4102 0.0304 2.0615 4.0504 0.0131 12.7443 3.1756 1.2759 6.5960 5.5744 45.9239 14.1899 5.1765 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