Gaussian 09 GINC-KIMIK2023 CBGUSER 000283167 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.22359999999986 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,7,18,11,8,6,10,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:29SON2N2N2C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s4s6;s2s5s6;s2s3;s8;s8;s11;s12;s13;s15s16;s4s5;s7;s7;s12;s13;s14;s14;s14;s15;s16;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-765.inp" -scrdir="/scratch/" chk=000283167.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 000283167 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 11 12 12 13 13 14 14 14 15 15 16 16 17 18 7 9 10 11 6 11 9 18 10 18 9 10 8 19 20 12 13 14 15 21 16 22 23 24 25 17 26 17 27 29 28 1.823 1.7353 1.3764 1.4583 1.4114 1.3165 1.3628 1.3697 1.3518 1.371 1.4025 1.4459 1.4918 1.1091 1.1091 1.4044 1.4044 1.4635 1.3971 1.0891 1.3971 1.0891 1.1049 1.1059 1.1049 1.3986 1.0891 1.3986 1.0891 1.0883 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 6 9 10 3 3 9 1 1 1 8 8 19 7 7 12 1 1 4 2 2 5 2 2 3 8 8 15 8 8 16 11 11 11 23 23 24 12 12 17 13 13 17 15 15 16 4 4 5 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 18 18 9 10 10 8 19 20 19 20 20 12 13 13 4 6 6 5 6 6 3 14 14 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 29 29 5 28 28 104.067 103.6683 106.0678 119.2973 112.8656 135.5341 108.1654 116.3006 103.9074 110.6399 110.6396 113.172 113.1724 105.4306 120.1733 120.1732 119.6535 119.905 120.5831 119.5118 126.0653 108.5048 125.4299 113.5937 113.1492 133.2571 120.0201 120.1257 119.8539 120.0201 120.1256 119.854 111.6221 111.2866 111.6221 107.5813 106.9103 107.5814 120.2195 119.8113 119.9692 120.2194 119.8112 119.9693 119.8672 120.0665 120.0664 126.5947 116.8269 116.5783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 11 11 10 10 11 11 6 6 18 18 9 9 18 18 10 10 3 3 10 10 3 3 9 9 1 1 19 19 20 20 7 7 13 13 7 7 12 12 2 2 2 3 3 3 8 8 21 21 8 8 22 22 12 12 26 26 13 13 27 27 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 9 9 10 10 11 11 6 6 11 11 9 9 18 18 10 10 18 18 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 19 20 4 6 5 6 3 14 9 10 2 14 1 6 5 28 2 6 4 28 1 4 1 4 2 5 2 5 12 13 12 13 12 13 15 21 15 21 16 22 16 22 23 24 25 23 24 25 17 26 17 26 17 27 17 27 16 29 16 29 15 29 15 29 -179.9997 58.2345 -58.2335 -0.0108 179.9893 -179.9975 0.0023 -0.0042 179.9983 -179.9973 -0.0026 0.0042 -179.999 -179.9894 0.0105 -0.0312 -179.9582 179.9875 -0.0122 0.0307 179.9579 -0.0003 179.9998 -179.9947 0.0054 0.0 179.9998 179.9959 -0.0044 90.0315 -90.0163 -149.9031 30.0491 -30.0338 149.9184 179.7882 -0.4079 -0.1642 179.6396 -179.789 0.4084 0.1635 -179.6391 59.7941 -179.9975 -59.7891 -120.2027 0.0057 120.2141 0.0518 179.9729 -179.7526 0.1685 -0.0502 -179.9726 179.7529 -0.1694 0.0622 -179.9953 -179.8588 0.0837 -0.063 179.9945 179.8592 -0.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7626 LenP2D= 24463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.06D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00874 0.01226 0.01249 0.01530 0.01566 0.01619 0.01741 0.01856 0.01920 0.02022 0.02040 0.02074 0.02085 0.02103 0.02107 0.02111 0.02114 0.02118 0.02119 0.02142 0.02731 0.05599 0.06354 0.07577 0.07705 0.09978 0.13766 0.14359 0.14856 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16025 0.16126 0.18860 0.22000 0.22003 0.23031 0.23520 0.24091 0.24988 0.25000 0.25000 0.25044 0.25192 0.25613 0.26135 0.31565 0.32562 0.32692 0.32888 0.33081 0.33148 0.33154 0.33563 0.34913 0.34914 0.34918 0.34984 0.35263 0.35684 0.36440 0.37586 0.41542 0.41632 0.42558 0.44047 0.45135 0.45718 0.45909 0.46793 0.48782 0.49502 0.50987 0.53560 0.54101 0.58720 RFO step: Lambda=-1.08340475D-06. 1 2 3 0.00100580 0.00000146 0.00000000 0.00000168 0.00000116 0.00000116 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 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 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 3.64259 3.41003 2.66181 2.73238 2.67574 2.50562 2.58814 2.58451 2.54192 2.59155 2.67983 2.68463 2.84917 2.07864 2.07864 2.68201 2.68201 2.80864 2.66867 2.07237 2.66867 2.07238 2.08716 2.07849 2.08715 2.67297 2.07038 2.67297 2.07038 2.07052 2.06553 1.74219 1.80685 1.82975 2.07822 1.94628 2.33637 1.92001 2.02681 1.89819 1.84964 1.84964 1.97882 1.97881 1.89982 2.10427 2.10427 2.07464 2.10229 2.11115 2.06974 2.18555 1.87554 2.22209 1.99264 2.02892 2.26163 2.10515 2.08437 2.09366 2.10515 2.08437 2.09366 1.93581 1.90404 1.93580 1.90659 1.87454 1.90659 2.09589 2.09229 2.09501 2.09589 2.09229 2.09501 2.08964 2.09677 2.09677 2.22323 2.03008 2.02986 3.14130 1.00822 -1.00881 0.00026 3.14156 3.14122 -0.00069 0.00070 -3.14112 3.14127 -0.00008 -0.00039 3.14147 3.14070 -0.00061 0.00216 3.13879 -3.14113 0.00084 -0.00218 -3.13881 0.00003 3.14133 3.14136 -0.00052 0.00051 -3.14140 -3.14088 0.00039 1.57256 -1.57245 -2.65790 0.48028 -0.48016 2.65801 3.13488 -0.00695 -0.00335 3.13801 -3.13488 0.00694 0.00335 -3.13801 1.04094 -3.14141 -1.04057 -2.10093 -0.00009 2.10075 0.00150 -3.13840 -3.13986 0.00343 -0.00150 3.13840 3.13986 -0.00342 0.00040 -3.13974 3.14030 0.00016 -0.00040 3.13974 -3.14030 -0.00016 -0.00014 -0.00022 -0.00006 -0.00020 -0.00008 0.00013 0.00017 -0.00009 -0.00009 -0.00003 0.00015 0.00000 0.00016 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00008 0.00002 0.00008 0.00002 0.00001 -0.00001 0.00001 0.00006 0.00002 0.00006 0.00002 0.00002 -0.00003 0.00004 0.00008 -0.00005 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00009 -0.00002 -0.00005 0.00007 -0.00001 0.00007 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00005 0.00003 -0.00012 0.00015 -0.00003 -0.00005 0.00012 -0.00015 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00040 -0.00032 0.00000 -0.00011 0.00000 -0.00007 -0.00029 0.00003 0.00002 0.00003 -0.00008 0.00022 -0.00028 0.00008 0.00008 0.00006 0.00006 -0.00006 0.00002 -0.00005 0.00002 -0.00005 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00004 -0.00090 -0.00017 -0.00030 -0.00015 0.00005 0.00012 0.00012 -0.00024 -0.00041 0.00007 0.00007 0.00015 0.00015 -0.00006 0.00001 0.00001 -0.00002 -0.00034 -0.00004 0.00037 0.00007 -0.00005 -0.00003 0.00039 -0.00018 -0.00022 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00008 0.00004 0.00008 -0.00009 -0.00002 -0.00009 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00013 0.00014 0.00013 -0.00013 0.00001 0.00019 0.00033 -0.00034 -0.00022 0.00017 0.00003 0.00019 0.00006 0.00046 0.00032 -0.00113 0.00146 -0.00027 -0.00044 0.00114 -0.00146 -0.00002 0.00013 0.00013 0.00027 -0.00024 -0.00010 -0.00035 -0.00021 -0.00010 0.00011 -0.00020 0.00001 0.00000 0.00021 -0.00019 0.00004 -0.00040 -0.00017 0.00019 -0.00003 0.00040 0.00018 -0.00003 -0.00007 -0.00010 0.00011 0.00007 0.00003 0.00021 0.00021 -0.00002 -0.00002 -0.00021 -0.00021 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00060 -0.00104 -0.00003 -0.00116 -0.00018 0.00043 0.00050 -0.00016 -0.00028 -0.00015 0.00047 -0.00004 0.00042 -0.00002 -0.00002 -0.00002 -0.00002 -0.00013 0.00005 0.00008 0.00005 0.00008 0.00006 -0.00002 0.00006 0.00007 0.00006 0.00007 0.00006 0.00006 0.00000 0.00145 0.00057 0.00015 0.00040 -0.00008 0.00011 -0.00011 0.00000 0.00011 0.00012 0.00012 0.00007 0.00007 -0.00047 -0.00002 -0.00002 0.00003 0.00042 0.00018 -0.00059 -0.00006 -0.00028 0.00034 -0.00033 0.00048 -0.00015 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00011 0.00027 0.00011 -0.00020 -0.00010 -0.00020 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00006 -0.00003 0.00010 0.00025 0.00004 0.00046 -0.00025 0.00006 0.00038 0.00077 -0.00077 -0.00052 0.00029 0.00010 0.00042 0.00013 0.00085 0.00055 -0.00199 0.00259 -0.00034 -0.00080 0.00202 -0.00256 -0.00002 0.00028 0.00018 0.00048 -0.00058 -0.00019 -0.00073 -0.00034 -0.00001 0.00000 0.00026 0.00027 -0.00028 -0.00027 0.00049 0.00028 0.00048 0.00027 -0.00049 -0.00028 -0.00048 -0.00027 -0.00014 -0.00015 -0.00016 0.00016 0.00015 0.00014 -0.00024 -0.00024 -0.00003 -0.00003 0.00024 0.00024 0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00020 -0.00136 -0.00003 -0.00127 -0.00018 0.00036 0.00021 -0.00013 -0.00026 -0.00012 0.00039 0.00017 0.00014 0.00005 0.00006 0.00003 0.00003 -0.00019 0.00007 0.00003 0.00007 0.00003 0.00006 0.00001 0.00006 0.00007 0.00003 0.00007 0.00003 0.00003 -0.00005 0.00055 0.00040 -0.00015 0.00025 -0.00003 0.00023 0.00001 -0.00025 -0.00030 0.00019 0.00019 0.00022 0.00022 -0.00052 -0.00001 -0.00001 0.00002 0.00008 0.00014 -0.00022 0.00001 -0.00033 0.00031 0.00006 0.00030 -0.00037 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00031 0.00019 -0.00029 -0.00012 -0.00029 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00007 -0.00002 0.00009 0.00038 0.00017 0.00059 -0.00038 0.00007 0.00057 0.00110 -0.00110 -0.00074 0.00046 0.00014 0.00061 0.00019 0.00131 0.00087 -0.00312 0.00406 -0.00061 -0.00124 0.00316 -0.00402 -0.00004 0.00041 0.00030 0.00075 -0.00082 -0.00028 -0.00108 -0.00054 -0.00011 0.00011 0.00006 0.00028 -0.00028 -0.00006 0.00030 0.00032 0.00008 0.00010 -0.00030 -0.00031 -0.00008 -0.00009 -0.00017 -0.00021 -0.00026 0.00026 0.00022 0.00017 -0.00003 -0.00004 -0.00005 -0.00006 0.00003 0.00004 0.00004 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00001 3.64238 3.40868 2.66178 2.73111 2.67556 2.50598 2.58834 2.58438 2.54166 2.59144 2.68023 2.68480 2.84930 2.07869 2.07869 2.68204 2.68204 2.80844 2.66874 2.07241 2.66874 2.07241 2.08721 2.07850 2.08721 2.67304 2.07041 2.67304 2.07041 2.07055 2.06548 1.74275 1.80724 1.82960 2.07847 1.94625 2.33660 1.92002 2.02656 1.89788 1.84983 1.84983 1.97904 1.97903 1.89929 2.10426 2.10426 2.07466 2.10237 2.11130 2.06952 2.18557 1.87522 2.22240 1.99270 2.02922 2.26127 2.10515 2.08438 2.09366 2.10515 2.08438 2.09366 1.93599 1.90435 1.93600 1.90630 1.87442 1.90630 2.09590 2.09228 2.09501 2.09590 2.09228 2.09501 2.08962 2.09678 2.09678 2.22317 2.03006 2.02996 -3.14151 1.00839 -1.00822 -0.00013 -3.14156 -3.14140 0.00041 -0.00040 3.14132 -3.14145 0.00006 0.00022 -3.14153 -3.14118 0.00026 -0.00096 -3.14034 3.14145 -0.00040 0.00098 3.14036 -0.00001 -3.14145 -3.14152 0.00023 -0.00031 3.14150 3.14122 -0.00016 1.57246 -1.57234 -2.65783 0.48056 -0.48044 2.65795 3.13518 -0.00663 -0.00327 3.13811 -3.13518 0.00663 0.00327 -3.13811 1.04077 3.14156 -1.04083 -2.10066 0.00013 2.10092 0.00147 -3.13844 -3.13990 0.00337 -0.00147 3.13844 3.13990 -0.00337 0.00038 -3.13976 3.14029 0.00015 -0.00038 3.13976 -3.14029 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000052 0.003920 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.060462e-06 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 11 12 12 13 13 14 14 14 15 15 16 16 17 18 7 9 10 11 6 11 9 18 10 18 9 10 8 19 20 12 13 14 15 21 16 22 23 24 25 17 26 17 27 29 28 1.9276 1.8045 1.4086 1.4459 1.4159 1.3259 1.3696 1.3677 1.3451 1.3714 1.4181 1.4206 1.5077 1.1 1.1 1.4193 1.4193 1.4863 1.4122 1.0967 1.4122 1.0967 1.1045 1.0999 1.1045 1.4145 1.0956 1.4145 1.0956 1.0957 1.093 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 6 9 10 3 3 9 1 1 1 8 8 19 7 7 12 1 1 4 2 2 5 2 2 3 8 8 15 8 8 16 11 11 11 23 23 24 12 12 17 13 13 17 15 15 16 4 4 5 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 11 18 18 9 10 10 8 19 20 19 20 20 12 13 13 4 6 6 5 6 6 3 14 14 15 21 21 16 22 22 23 24 25 24 25 25 17 26 26 17 27 27 16 29 29 5 28 28 99.8203 103.5246 104.8367 119.0731 111.5136 133.8642 110.0083 116.1275 108.7581 105.9767 105.9767 113.3779 113.3775 108.8514 120.5659 120.5657 118.8681 120.4521 120.9603 118.5876 125.223 107.4607 127.3163 114.1696 116.2484 129.582 120.6162 119.4259 119.9579 120.6162 119.4259 119.9579 110.9136 109.0935 110.9133 109.2394 107.4034 109.2396 120.0858 119.8792 120.035 120.0858 119.8792 120.0349 119.7275 120.1362 120.1362 127.3818 116.3149 116.3027 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 11 11 10 10 11 11 6 6 18 18 9 9 18 18 10 10 3 3 10 10 3 3 9 9 1 1 19 19 20 20 7 7 13 13 7 7 12 12 2 2 2 3 3 3 8 8 21 21 8 8 22 22 12 12 26 26 13 13 27 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 9 9 10 10 11 11 6 6 11 11 9 9 18 18 10 10 18 18 9 9 9 9 10 10 10 10 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 19 20 4 6 5 6 3 14 9 10 2 14 1 6 5 28 2 6 4 28 1 4 1 4 2 5 2 5 12 13 12 13 12 13 15 21 15 21 16 22 16 22 23 24 25 23 24 25 17 26 17 26 17 27 17 27 16 29 16 29 15 29 15 -180.0168 57.7666 -57.8007 0.0147 -180.0022 -180.0216 -0.0396 0.0401 180.0269 -180.0185 -0.0046 -0.0224 -180.0071 -180.0512 -0.0347 0.1238 -180.1603 180.0268 0.0483 -0.1248 180.1593 0.0015 -180.0151 -180.0131 -0.0296 0.0295 180.011 180.0406 0.0222 90.1012 -90.0948 -152.2862 27.5177 -27.5111 152.2928 179.6154 -0.398 -0.1918 179.7947 -179.6155 0.3979 0.1918 -179.7949 59.6414 180.0105 -59.6203 -120.3742 -0.0051 120.3641 0.086 -179.8172 -179.9005 0.1963 -0.0859 179.8173 179.9007 -0.1961 0.0231 -179.8938 179.9262 0.0093 -0.0231 179.8937 -179.9261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.22359999999986 AuxInfo=1/0/N:14,17,15,16,12,13,7,18,11,8,6,10,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:29SON2N2N2C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s4s6;s2s5s6;s2s3;s8;s8;s11;s12;s13;s15s16;s4s5;s7;s7;s12;s13;s14;s14;s14;s15;s16;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.017952 0.000000 3.331228 2.323068 0.000000 2.688252 4.078900 3.771291 0.000000 4.590364 2.431548 3.618403 2.448446 0.000000 2.730370 2.290932 1.411383 2.389066 2.486850 0.000000 1.823040 6.387498 5.040529 2.917511 5.315947 4.149577 0.000000 2.618464 7.583699 5.934185 4.388539 6.744442 5.296072 1.491819 0.000000 1.735286 3.582975 2.604719 1.362846 2.855297 1.402540 2.805799 4.072202 0.000000 4.043148 1.376352 2.314137 2.716789 1.351818 1.445945 5.196831 6.491490 2.419711 0.000000 4.586202 1.458254 1.316547 4.494738 3.554245 2.180338 6.219218 7.203079 3.572358 2.229214 0.000000 3.399387 8.273434 6.548688 5.231769 7.527734 6.016761 2.510785 1.404424 4.871562 7.233819 7.820704 0.000000 3.399220 8.273466 6.548657 5.231637 7.527712 6.016697 2.510786 1.404426 4.871450 7.233807 7.820708 2.428278 0.000000 5.880387 2.438468 2.552571 5.957066 4.821826 3.634654 7.586816 8.471043 5.013827 3.572455 1.463451 9.028221 9.028250 0.000000 4.569423 9.494072 7.622894 6.590988 8.877831 7.236660 3.793109 2.426443 6.156674 8.516151 8.920470 1.397104 2.798269 10.043056 0.000000 4.569293 9.494093 7.622858 6.590882 8.877809 7.236601 3.793109 2.426444 6.156581 8.516136 8.920465 2.798270 1.397103 10.043071 2.420815 0.000000 5.056380 10.051351 8.109153 7.177059 9.483458 7.777592 4.295499 2.803685 6.709981 9.092156 9.424688 2.423819 2.423819 10.516076 1.398595 1.398596 0.000000 3.960185 3.592618 4.101664 1.369702 1.371043 2.724120 4.270056 5.750401 2.358036 2.268816 4.433942 6.566073 6.565889 5.829217 7.937887 7.937733 8.543887 0.000000 2.445227 6.483328 5.372822 2.802930 5.182949 4.356721 1.109134 2.181254 3.003073 5.234902 6.466835 3.405103 2.703573 7.865557 4.570195 4.076083 4.839718 4.049793 0.000000 2.445224 6.483141 5.372653 2.803052 5.182885 4.356618 1.109134 2.181259 3.003060 5.234777 6.466643 2.703520 3.405157 7.865335 4.076049 4.570240 4.839725 4.049967 1.764932 0.000000 3.488932 8.016768 6.418687 5.039200 7.233948 5.844953 2.723168 2.166571 4.740894 6.981032 7.631512 1.089133 3.417195 8.843526 2.157085 3.887388 3.409170 6.297421 3.729789 2.507235 0.000000 3.488637 8.016820 6.418624 5.038950 7.233903 5.844830 2.723167 2.166572 4.740683 6.981004 7.631513 3.417194 1.089134 8.843570 3.887388 2.157086 3.409172 6.297075 2.507345 3.729870 4.320349 0.000000 6.531752 2.727550 3.263973 6.430071 5.088277 4.207664 8.194712 9.117539 5.581496 3.949130 2.134032 9.568977 9.791694 1.104885 10.610994 10.811645 11.193910 6.180398 8.531836 8.345954 9.270295 9.675223 0.000000 5.926209 3.401152 2.768047 6.473623 5.676305 4.085866 7.714570 8.425673 5.370194 4.359698 2.130672 8.913775 8.913771 1.105890 9.811551 9.811536 10.233108 6.548010 8.078167 8.077960 8.782442 8.782426 1.783796 0.000000 6.531844 2.727512 3.264024 6.430057 5.088210 4.207667 8.194861 9.117717 5.581522 3.949090 2.134032 9.791828 9.569219 1.104884 10.811812 10.611237 11.194122 6.180263 8.346342 8.531749 9.675311 9.270562 1.775308 1.783795 0.000000 5.360741 10.139032 8.261582 7.343700 9.574299 7.930157 4.665694 3.412576 6.902926 9.198465 9.537231 2.156592 3.887355 10.611726 1.089087 3.408020 2.159618 8.659633 5.514318 4.775429 2.480699 4.976470 11.104584 10.345053 11.443960 0.000000 5.360545 10.139068 8.261527 7.343529 9.574263 7.930061 4.665693 3.412576 6.902778 9.198439 9.537225 3.887354 2.156590 10.611754 3.408020 1.089086 2.159619 8.659381 4.775483 5.514378 4.976469 2.480699 11.443818 10.345031 11.104859 4.307843 0.000000 4.799578 4.516703 5.203864 2.111554 2.109963 3.827359 4.751048 6.239513 3.338924 3.270688 5.481237 7.049598 7.049659 6.841889 8.426939 8.426990 9.039561 1.103682 4.392640 4.392580 6.760204 6.760315 7.138926 7.606840 7.138964 9.140434 9.140516 0.000000 6.088335 11.052710 9.047390 8.262321 10.555937 8.793379 5.383847 3.892033 7.765429 10.131059 10.363656 3.409644 3.409644 11.397506 2.160042 2.160042 1.088348 9.629904 5.907935 5.907944 4.306720 4.306721 12.079636 11.047663 12.079857 2.487899 2.487900 10.127021 0.000000 0.9659770 0.1647740 0.1484064 -10.02088 -10.01507 -9.99127 -9.98278 -9.96782 -9.93453 -9.92630 -9.92239 -9.90886 -9.90883 -9.90834 -9.90819 -9.90778 -7.71071 -5.73390 -5.72715 -5.72072 -1.06012 -0.92517 -0.88695 -0.84063 -0.79782 -0.76637 -0.74421 -0.70753 -0.68490 -0.67778 -0.62619 -0.61602 -0.58593 -0.55575 -0.54600 -0.52927 -0.50884 -0.50552 -0.46949 -0.45535 -0.44664 -0.42771 -0.42088 -0.41315 -0.40268 -0.40091 -0.38311 -0.37928 -0.37542 -0.37267 -0.36240 -0.35656 -0.33358 -0.33080 -0.30972 -0.30596 -0.30533 -0.28428 -0.27593 -0.25849 -0.25374 -0.23497 -0.23101 -0.21458 -0.21026 -0.09078 -0.06915 -0.04816 -0.04019 -0.03481 0.01038 0.05222 0.05774 0.07345 0.07816 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6.359566 8.732260 9.305085 2.823816 1.412198 10.446944 2.446572 0.000000 5.301107 10.386347 8.534768 7.262088 9.641220 8.108193 4.351778 2.844078 6.931898 9.333795 9.851396 2.449029 2.449029 10.967525 1.414475 1.414475 0.000000 4.032688 3.600837 4.100510 1.367665 1.371390 2.713191 4.261476 5.768937 2.359378 2.245675 4.428403 6.604626 6.604690 5.867201 7.996864 7.996917 8.612907 0.000000 2.468331 6.433617 5.341587 2.727183 5.109558 4.322398 1.099969 2.190718 2.952294 5.151555 6.428309 3.435769 2.726045 7.830688 4.617999 4.116829 4.892133 3.966902 0.000000 2.468331 6.434256 5.341732 2.727504 5.110092 4.322661 1.099967 2.190713 2.952614 5.152025 6.428618 2.726017 3.435783 7.830945 4.116809 4.618008 4.892128 3.966825 1.789344 0.000000 3.651205 8.210094 6.666177 5.081240 7.320850 6.047026 2.746273 2.178595 4.875554 7.112528 7.875488 1.096654 3.437768 9.093454 2.177998 3.920468 3.442307 6.326509 3.756041 2.517144 0.000000 3.651082 8.208779 6.665750 5.080814 7.319916 6.046467 2.746271 2.178596 4.875008 7.111629 7.874742 3.437768 1.096654 9.092761 3.920469 2.177998 3.442307 6.326629 2.517192 3.756067 4.343382 0.000000 6.561709 2.782826 3.256157 6.468973 5.157099 4.217421 8.278720 9.346548 5.601333 4.021290 2.144944 9.865311 10.082980 1.104475 11.009786 11.205441 11.636838 6.230824 8.502271 8.313151 9.520221 9.917209 0.000000 5.845787 3.411111 2.690958 6.420337 5.671868 4.023362 7.713312 8.591709 5.298062 4.358935 2.118543 9.154521 9.154327 1.099891 10.173133 10.172956 10.649105 6.512237 7.961876 7.961956 8.968598 8.968247 1.797281 0.000000 6.561446 2.782667 3.256103 6.469110 5.157419 4.217471 8.278505 9.346156 5.601277 4.021489 2.144940 10.082976 9.864388 1.104474 11.205281 11.008797 11.636217 6.231440 8.312698 8.502466 9.917627 9.518969 1.780294 1.797283 0.000000 5.586844 10.460007 8.667068 7.422613 9.723550 8.244252 4.717270 3.449864 7.111642 9.428236 9.945868 2.176278 3.919409 11.045454 1.095597 3.440454 2.180001 8.722873 5.567106 4.818041 2.505626 5.016061 11.535094 10.742621 11.865249 0.000000 5.586762 10.458972 8.666737 7.422320 9.722845 8.243840 4.717269 3.449864 7.111267 9.427556 9.945274 3.919408 2.176277 11.044880 3.440453 1.095597 2.180001 8.722960 4.818068 5.567122 5.016061 2.505626 11.865160 10.742325 11.533786 4.347466 0.000000 4.858656 4.516550 5.192224 2.095381 2.098537 3.805875 4.707629 6.192093 3.328257 3.239824 5.465620 7.013700 7.012828 6.875470 8.396219 8.395490 9.011794 1.093032 4.296222 4.297291 6.724997 6.723379 7.188236 7.566966 7.188209 9.111194 9.110000 0.000000 6.342412 11.425894 9.516556 8.357274 10.731526 9.153125 5.447442 3.939747 8.004831 10.400708 10.839345 3.442240 3.442240 11.907335 2.181149 2.181149 1.095671 9.708567 5.968120 5.968115 4.347716 4.347716 12.580813 11.532683 12.580130 2.512942 2.512942 10.101482 0.000000 1.0055551 0.1547966 0.1411915 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 46163 LenC2= 7569 LenP2D= 24207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.16D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1138.19197042204 -1138.22814244800 -0.036172025958 -1138.39557243743 -0.167429989428 -1138.40780203542 -0.012229597989 -1138.44584611023 -0.038044074816 -1138.44990626740 -0.004060157174 -1138.45036634944 -0.000460082037 -1138.45041262028 -0.000046270835 -1138.45041717506 -0.000004554787 -1138.45049125162 -0.000074076560 -1138.45049126199 -0.000000010368 -1138.45049151268 -0.000000250690 -1138.45049175772 -0.000000245038 -1138.45049176804 -0.000000010319 -1138.45049176860 -0.000000000564 -1138.45049176869 -0.000000000085 -1138.45049176868 0.000000000006 -1138.45049176870 -0.000000000015 -1138.45049177 18 1.134483691401e+03 -5.249171222478e+03 1.686502680196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66366343e-01 6.07806499e-01 -2.36778819e-04 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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004039340 0.035327356 -0.000000612 0.006913076 0.005197222 0.000002079 -0.007266994 0.006929909 0.000006633 0.004311890 -0.013296305 0.000034798 0.005007775 0.000911223 0.000034208 0.032066714 -0.005004465 -0.000007032 -0.004929560 -0.030098271 -0.000000634 -0.004081346 -0.008444362 -0.000001793 0.011249604 -0.009767181 0.000007012 -0.028492919 -0.013281191 0.000012199 0.001295234 -0.011504885 -0.000009011 0.002268839 -0.001037879 -0.004313872 0.002270334 -0.001036765 0.004313986 0.006071285 0.020891818 -0.000000485 -0.004753651 0.002942878 -0.009748166 -0.004753253 0.002940542 0.009747179 -0.008941203 0.004806117 0.000000360 -0.001222682 0.001875803 -0.000123752 0.000864841 0.005650004 -0.001457615 0.000863359 0.005649811 0.001458994 0.002778651 -0.001728110 -0.003691706 0.002778221 -0.001728457 0.003691324 -0.000164843 -0.001837445 -0.000118021 -0.001076132 -0.004064981 -0.000000292 -0.000164814 -0.001837901 0.000118171 -0.002159767 0.001024387 -0.003887472 -0.002160010 0.001024895 0.003888234 -0.000070367 0.007181886 0.000045295 -0.004462940 0.002314349 -0.000000011 0.035327356 0.008456712 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1138.46127946773 -1138.46130515858 -0.000025690851 -1138.46129951007 0.000005648509 -1138.46130634487 -0.000006834799 -1138.46130657756 -0.000000232692 -1138.46130658721 -0.000000009653 -1138.46130659150 -0.000000004286 -1138.46130659169 -0.000000000193 -1138.46130659171 -0.000000000016 -1138.46130659 9 1.133922649941e+03 -5.210874995500e+03 1.667710045785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -88.108092 -18.852498 -14.032111 -14.029033 -14.024084 -10.021473 -10.015698 -9.997593 -9.983887 -9.969502 -9.938663 -9.927716 -9.926303 -9.914105 -9.914038 -9.913933 -9.913648 -9.913551 -7.708924 -5.732048 -5.726526 -5.719051 -1.054136 -0.928745 -0.882536 -0.841103 -0.788466 -0.756896 -0.734289 -0.701529 -0.681749 -0.675086 -0.623312 -0.614718 -0.586660 -0.553995 -0.546944 -0.528915 -0.509609 -0.499728 -0.465983 -0.453119 -0.438996 -0.425062 -0.415864 -0.410926 -0.402109 -0.394714 -0.381365 -0.379752 -0.376696 -0.371003 -0.361662 -0.358473 -0.331700 -0.330876 -0.311486 -0.306267 -0.303765 -0.284079 -0.278272 -0.259722 -0.255455 -0.233958 -0.230343 -0.219118 -0.211615 -0.092942 -0.071051 -0.058820 -0.044552 -0.037339 -0.007236 0.029680 0.054143 0.071484 0.079296 0.090073 0.092832 0.115816 0.116547 0.125033 0.126679 0.132380 0.136336 0.139294 0.148361 0.156856 0.158386 0.161835 0.174488 0.177393 0.187377 0.208885 0.209597 0.225682 0.228657 0.230701 0.237754 0.245246 0.256582 0.256740 0.264795 0.267888 0.282876 0.286901 0.290783 0.294817 0.301351 0.312186 0.321893 0.328759 0.334145 0.338156 0.346108 0.352390 0.356219 0.362479 0.363432 0.367830 0.370237 0.382826 0.392401 0.393585 0.398998 0.409755 0.412856 0.429617 0.429683 0.444661 0.457028 0.473990 0.475070 0.482797 0.494442 0.513954 0.526566 0.554795 0.555594 0.562995 0.596564 0.600264 0.603868 0.611032 0.614598 0.619892 0.627700 0.641235 0.660996 0.668269 0.689833 0.721529 0.722091 0.740319 0.747935 0.757477 0.787692 0.809655 0.844729 0.861310 0.877273 0.883674 0.903979 0.908388 0.920524 0.941226 0.956859 1.010078 1.020334 1.022137 1.041831 1.070534 1.087376 1.095422 1.112304 1.113515 1.148551 1.175157 1.179485 1.216992 1.257009 1.292200 1.321387 1.386750 1.408262 1.425325 1.477535 1.691160 5.117797 5.142053 5.257434 7.461233 22.317016 22.349932 22.400127 22.460134 22.516857 22.538211 22.544077 22.602559 22.606936 22.655998 22.660174 22.686653 22.767827 31.492600 31.503950 31.512618 41.478378 191.719142 121.095952 29.115333 22.046172 22.045872 22.045642 15.955962 15.952946 15.954645 15.956157 15.951590 15.956058 15.955618 15.955089 15.956730 15.953522 15.955603 15.956405 15.956113 18.393021 17.452987 17.461739 17.472311 2.348364 1.859073 2.185215 2.155660 1.501052 1.827672 1.707349 1.642802 1.606983 1.822620 1.739417 1.781988 1.906327 1.432764 1.845598 1.579470 1.739689 1.696835 1.032436 1.264610 1.543178 1.207667 1.352689 1.603158 1.062441 1.482257 1.195425 1.404183 1.358478 1.339263 1.957801 1.368636 1.422194 1.240090 1.466894 1.369873 1.719970 1.910137 2.061848 1.482941 1.965770 1.140691 1.404078 1.860421 1.819851 1.796475 1.987140 1.645548 1.395259 2.029842 1.855499 2.431423 2.375975 2.247921 1.595920 1.468410 1.253154 1.907354 1.655405 1.456507 1.236636 1.194471 1.685085 1.041833 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74110 1.22725 0.97908 1.00641 1.09123 0.86577 1.78825 1.79640 1.80928 0.21239 0.21111 0.20931 0.56976 0.67477 0.83605 0.28947 0.53420 0.88428 1.13248 0.85915 0.96588 0.89815 1.17027 1.00454 1.22265 0.33768 0.17065 0.45241 1.15985 0.83020 0.89560 0.76648 0.98351 1.04169 0.87768 0.00513 0.20025 0.28632 1.15972 0.83035 0.88165 0.75347 1.10501 0.96451 0.86629 0.16503 -0.04666 0.30696 1.15978 0.83029 0.89297 0.74555 1.07502 0.98344 0.86421 0.13835 0.01651 0.28541 1.17425 0.81398 0.75928 0.35101 0.92586 0.84795 0.85440 -0.15704 0.06240 0.22720 1.17434 0.81408 0.72011 0.86119 0.82821 0.83677 0.97669 0.08366 0.14066 0.36215 1.17439 0.81401 0.75208 0.40010 0.86841 0.79578 0.92105 -0.11829 0.14363 -0.22517 1.17440 0.81390 0.74298 0.74003 0.90413 0.88011 0.77522 0.08317 0.04066 0.24897 1.17433 0.81402 0.77820 0.26623 0.81588 0.90247 0.83706 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0.273900 -0.213857 -0.046714 0.013685 0.008457 0.140719 -0.797871 0.474024 -0.403577 0.116447 0.227984 -0.375541 -0.375532 -0.755672 -0.220236 -0.220235 -0.234321 -0.392601 0.293498 0.293501 0.238102 0.238100 0.254488 0.263270 0.254487 0.229051 0.229050 0.256169 0.231222 0.00000 -3.98864570e-01 5.20884631e-01 4.02349687e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0138 1.3240 0.0010 1.6675 -97.3375 -111.9219 -105.2466 12.1846 -0.0017 -0.0022 7.4978 -7.0866 -0.4112 12.1846 -0.0017 -0.0022 -38.7480 -15.7405 0.0314 35.4957 117.8654 -0.0209 -14.0806 -4.4084 0.0351 -0.0023 -7789.8304 -1124.7714 -351.9546 188.7482 -0.1835 40.5314 -0.1259 -0.0193 -0.0251 -1555.2849 -1332.4770 -272.5672 0.0232 0.0394 -18.4303 0 -1138.4613066 9.17E-9 1.157E-4 5.5744516,-5.2687132,-0.3057384,9.0589758,-0.0012766,-0.0016399 C01 [X(C13H11N3O1S1)] -0.3988646 0.5208846 0.0004023 @ 0.000087210 -0.000259067 0.000019891 -0.000202310 0.000159530 -0.000066942 -0.000186374 -0.000029371 -0.000014205 0.000104318 -0.000228122 -0.000127429 0.000014554 0.000061841 -0.000133581 0.000256212 0.000137951 -0.000001583 0.000288203 0.000170833 -0.000002205 -0.000129905 -0.000004206 0.000000389 -0.000363675 0.000300277 -0.000060600 -0.000007253 -0.000151769 0.000029482 0.000299364 -0.000231365 0.000055439 0.000048105 -0.000005895 -0.000008465 0.000046764 -0.000005587 0.000008610 -0.000077727 0.000009858 0.000002441 -0.000034330 0.000018301 -0.000035509 -0.000033816 0.000017882 0.000036048 -0.000038045 0.000016885 -0.000000583 -0.000036775 0.000055012 0.000462210 -0.000025071 -0.000035999 -0.000019114 -0.000023830 -0.000038287 0.000018462 0.000010647 -0.000009149 -0.000017820 0.000010787 -0.000008810 0.000017573 0.000010066 0.000003291 -0.000006879 0.000022570 -0.000004516 0.000000183 0.000011388 0.000004315 0.000007325 -0.000009352 0.000006086 -0.000018876 -0.000009351 0.000006063 0.000018956 -0.000010875 0.000028362 -0.000163166 -0.000021500 0.000015657 -0.000000051 246.22359999999986 AuxInfo=1/0/N:14,17,15,16,12,13,7,18,11,8,6,10,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:29SON2N2N2C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s4s6;s2s5s6;s2s3;s8;s8;s11;s12;s13;s15s16;s4s5;s7;s7;s12;s13;s14;s14;s14;s15;s16;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000283167 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H11N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.22359999999986 0 1 AuxInfo=1/0/N:14,17,15,16,12,13,7,18,11,8,6,10,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:29SON2N2N2C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s4s6;s2s5s6;s2s3;s8;s8;s11;s12;s13;s15s16;s4s5;s7;s7;s12;s13;s14;s14;s14;s15;s16;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6632.inp" -scrdir="/scratch/" chk=000283167-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 000283167 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000462 0.000116 0.002939 0.000659 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.676575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1270.7809463481 210 488 210 67 67 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 29 29 29 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 0 246.22359999999986 AuxInfo=1/0/N:14,17,15,16,12,13,7,18,11,8,6,10,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:29SON2N2N2C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s4s6;s2s5s6;s2s3;s8;s8;s11;s12;s13;s15s16;s4s5;s7;s7;s12;s13;s14;s14;s14;s15;s16;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.085711 0.000000 3.369005 2.327797 0.000000 2.763540 4.093922 3.778180 0.000000 4.672208 2.445202 3.628035 2.455335 0.000000 2.810731 2.281040 1.415938 2.396976 2.478806 0.000000 1.927573 6.453201 5.128228 2.917313 5.335875 4.230999 0.000000 2.803189 7.763200 6.172139 4.420736 6.820051 5.491979 1.507713 0.000000 1.804514 3.596931 2.607438 1.369582 2.867793 1.418107 2.856277 4.204278 0.000000 4.098988 1.408569 2.323712 2.700047 1.345127 1.420644 5.222929 6.610611 2.409068 0.000000 4.636978 1.445913 1.325915 4.500498 3.554790 2.173571 6.302722 7.433145 3.578612 2.242172 0.000000 3.598765 8.503256 6.845669 5.284765 7.632837 6.256693 2.542404 1.419256 5.034122 7.394359 8.112283 0.000000 3.598694 8.502541 6.845434 5.284534 7.632332 6.256388 2.542402 1.419256 5.033824 7.393871 8.111874 2.444085 0.000000 5.904329 2.490083 2.545266 5.986646 4.878474 3.642415 7.669000 8.704225 5.027349 3.636122 1.486267 9.327817 9.327436 0.000000 4.798510 9.796468 8.008942 6.665676 9.018913 7.539080 3.841605 2.459693 6.359803 8.732674 9.305442 1.412199 2.823816 10.447285 0.000000 4.798456 9.795847 8.008740 6.665492 9.018485 7.538826 3.841603 2.459692 6.359566 8.732261 9.305085 2.823816 1.412199 10.446944 2.446572 0.000000 5.301107 10.386347 8.534768 7.262088 9.641220 8.108193 4.351778 2.844078 6.931899 9.333795 9.851396 2.449029 2.449029 10.967526 1.414475 1.414475 0.000000 4.032688 3.600837 4.100510 1.367666 1.371390 2.713191 4.261477 5.768937 2.359378 2.245674 4.428403 6.604626 6.604691 5.867201 7.996865 7.996918 8.612908 0.000000 2.468332 6.433617 5.341587 2.727183 5.109559 4.322399 1.099969 2.190718 2.952294 5.151556 6.428309 3.435769 2.726045 7.830688 4.617999 4.116829 4.892133 3.966902 0.000000 2.468331 6.434255 5.341732 2.727503 5.110092 4.322661 1.099968 2.190713 2.952614 5.152025 6.428617 2.726018 3.435783 7.830944 4.116810 4.618009 4.892129 3.966825 1.789344 0.000000 3.651205 8.210093 6.666177 5.081240 7.320850 6.047026 2.746273 2.178596 4.875554 7.112528 7.875488 1.096654 3.437768 9.093453 2.177999 3.920469 3.442308 6.326510 3.756041 2.517144 0.000000 3.651081 8.208779 6.665750 5.080813 7.319916 6.046467 2.746270 2.178595 4.875008 7.111629 7.874741 3.437767 1.096654 9.092761 3.920468 2.177998 3.442307 6.326629 2.517192 3.756066 4.343382 0.000000 6.561709 2.782826 3.256157 6.468974 5.157099 4.217421 8.278721 9.346548 5.601333 4.021290 2.144945 9.865312 10.082980 1.104476 11.009786 11.205441 11.636838 6.230824 8.502271 8.313151 9.520221 9.917209 0.000000 5.845787 3.411111 2.690958 6.420337 5.671868 4.023362 7.713312 8.591709 5.298062 4.358935 2.118543 9.154521 9.154327 1.099892 10.173132 10.172956 10.649105 6.512237 7.961876 7.961956 8.968597 8.968247 1.797282 0.000000 6.561446 2.782668 3.256103 6.469111 5.157419 4.217471 8.278505 9.346156 5.601277 4.021489 2.144940 10.082977 9.864388 1.104474 11.205281 11.008797 11.636217 6.231440 8.312698 8.502466 9.917627 9.518969 1.780294 1.797284 0.000000 5.586844 10.460006 8.667068 7.422613 9.723550 8.244252 4.717270 3.449864 7.111642 9.428236 9.945868 2.176277 3.919408 11.045453 1.095597 3.440454 2.180001 8.722873 5.567106 4.818041 2.505626 5.016061 11.535094 10.742620 11.865249 0.000000 5.586761 10.458972 8.666737 7.422319 9.722845 8.243840 4.717268 3.449863 7.111266 9.427556 9.945273 3.919407 2.176277 11.044880 3.440453 1.095596 2.180000 8.722959 4.818068 5.567122 5.016060 2.505626 11.865160 10.742324 11.533786 4.347465 0.000000 4.858657 4.516550 5.192225 2.095381 2.098538 3.805876 4.707629 6.192093 3.328257 3.239824 5.465620 7.013700 7.012828 6.875470 8.396220 8.395490 9.011795 1.093032 4.296223 4.297291 6.724997 6.723379 7.188236 7.566966 7.188210 9.111194 9.109999 0.000000 6.342412 11.425893 9.516555 8.357273 10.731526 9.153125 5.447441 3.939747 8.004831 10.400707 10.839345 3.442240 3.442240 11.907335 2.181148 2.181148 1.095671 9.708567 5.968119 5.968115 4.347716 4.347716 12.580813 11.532682 12.580129 2.512942 2.512941 10.101482 0.000000 C13H11N3OS 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 0 246.22359999999986 AuxInfo=1/0/N:14,17,15,16,12,13,7,18,11,8,6,10,9,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2/rA:29SON2N2N2C3CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s1;s7;s1s4s6;s2s5s6;s2s3;s8;s8;s11;s12;s13;s15s16;s4s5;s7;s7;s12;s13;s14;s14;s14;s15;s16;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0055550 0.1547966 0.1411915 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= 9045 NPrTT= 46163 LenC2= 7569 LenP2D= 24207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.16D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1138.20805333635 -1138.23146430859 -0.023410972244 -1138.40974717655 -0.178282867957 -1138.42232512724 -0.012577950692 -1138.45726203978 -0.034936912541 -1138.46064374260 -0.003381702818 -1138.46115286467 -0.000509122073 -1138.46119669591 -0.000043831235 -1138.46120166792 -0.000004972011 -1138.46131337683 -0.000111708910 -1138.46131327723 0.000000099602 -1138.46131360954 -0.000000332316 -1138.46131378882 -0.000000179276 -1138.46131379939 -0.000000010569 -1138.46131380020 -0.000000000815 -1138.46131380035 -0.000000000146 -1138.46131380038 -0.000000000028 -1138.46131380 17 1.133922605230e+03 -5.210874810519e+03 1.667709945141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 939524096 MDV= 693937235 LenX= 693937235 LenY= 693892694 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138776. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.06D-14 1.11D-09 XBig12= 6.46D+02 1.59D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.06D-14 1.11D-09 XBig12= 2.88D+02 3.38D+00. 87 vectors produced by pass 2 Test12= 1.06D-14 1.11D-09 XBig12= 1.38D+00 1.10D-01. 87 vectors produced by pass 3 Test12= 1.06D-14 1.11D-09 XBig12= 1.32D-03 3.66D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.11D-09 XBig12= 3.15D-07 5.56D-05. 19 vectors produced by pass 5 Test12= 1.06D-14 1.11D-09 XBig12= 3.62D-11 5.33D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.11D-09 XBig12= 4.66D-15 7.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 444 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.935 -7.986 160.927 -0.017 -0.010 119.446 515.643 -41.429 329.963 -0.072 -0.031 229.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1576.500S 2018-03-30T13:14:25.000+02:00 -88.10809 -18.85250 -14.03211 -14.02903 -14.02408 -10.02147 -10.01570 -9.99759 -9.98389 -9.96950 -9.93866 -9.92772 -9.92630 -9.91411 -9.91404 -9.91393 -9.91365 -9.91355 -7.70893 -5.73205 -5.72653 -5.71905 -1.05414 -0.92874 -0.88254 -0.84110 -0.78847 -0.75690 -0.73429 -0.70153 -0.68175 -0.67509 -0.62331 -0.61472 -0.58666 -0.55399 -0.54694 -0.52892 -0.50961 -0.49973 -0.46598 -0.45312 -0.43900 -0.42506 -0.41586 -0.41093 -0.40211 -0.39471 -0.38137 -0.37975 -0.37670 -0.37100 -0.36166 -0.35847 -0.33170 -0.33088 -0.31149 -0.30627 -0.30377 -0.28408 -0.27827 -0.25972 -0.25545 -0.23396 -0.23034 -0.21912 -0.21162 -0.09294 -0.07105 -0.05882 -0.04455 -0.03734 -0.00724 0.02968 0.05414 0.07148 0.07930 0.09007 0.09283 0.11581 0.11654 0.12503 0.12668 0.13238 0.13634 0.13929 0.14836 0.15685 0.15839 0.16183 0.17449 0.17739 0.18738 0.20888 0.20960 0.22569 0.22865 0.23070 0.23775 0.24524 0.25658 0.25674 0.26480 0.26788 0.28288 0.28690 0.29078 0.29482 0.30135 0.31219 0.32189 0.32875 0.33415 0.33815 0.34610 0.35239 0.35622 0.36248 0.36343 0.36783 0.37023 0.38283 0.39240 0.39358 0.39899 0.40976 0.41285 0.42961 0.42968 0.44467 0.45703 0.47399 0.47507 0.48280 0.49444 0.51395 0.52657 0.55479 0.55559 0.56299 0.59656 0.60026 0.60387 0.61104 0.61460 0.61989 0.62770 0.64124 0.66097 0.66827 0.68983 0.72153 0.72211 0.74031 0.74793 0.75749 0.78769 0.80965 0.84473 0.86131 0.87727 0.88367 0.90398 0.90839 0.92052 0.94123 0.95685 1.01008 1.02033 1.02213 1.04183 1.07053 1.08737 1.09542 1.11230 1.11352 1.14855 1.17516 1.17949 1.21699 1.25701 1.29220 1.32140 1.38675 1.40827 1.42532 1.47753 1.69115 5.11781 5.14206 5.25744 7.46123 22.31702 22.34993 22.40013 22.46014 22.51686 22.53821 22.54408 22.60256 22.60694 22.65600 22.66017 22.68665 22.76783 31.49260 31.50395 31.51262 41.47838 191.71914 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 S O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.273894 -0.213861 -0.046718 0.013671 0.008455 0.140708 -0.797894 0.474056 -0.403553 0.116454 0.227990 -0.375562 -0.375553 -0.755680 -0.220234 -0.220233 -0.234308 -0.392597 0.293502 0.293505 0.238108 0.238106 0.254491 0.263274 0.254490 0.229050 0.229050 0.256170 0.231219 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 S O N N N C C C C C C C C C C C C C 0.273894 -0.213861 -0.046718 0.013671 0.008455 0.140708 -0.210887 0.474056 -0.403553 0.116454 0.227990 -0.137455 -0.137448 0.016575 0.008817 0.008817 -0.003089 -0.136427 0.00000 3.89406632e-01 -5.27994163e-01 4.01971936e-04 2.95934827e+02 -7.98638025e+00 1.60926957e+02 -1.68850449e-02 -9.51909382e-03 1.19446374e+02 -1.1947 -0.0013 0.0015 0.0024 7.2787 8.9044 14.7246 26.0734 46.4847 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 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 14.3943 25.4334 46.4839 61.6876 98.3161 120.9824 129.2349 142.1617 155.9281 242.1987 267.2113 301.3756 321.1542 323.4865 402.4024 407.1061 471.0907 515.1983 525.6219 536.7253 559.4326 617.0513 618.4311 622.5724 640.3967 645.2338 702.0021 714.2640 775.6838 788.3333 799.4009 810.2774 832.8897 852.5530 883.1712 922.8470 923.5905 928.2567 978.3288 989.9916 996.5626 997.6678 1026.8079 1047.4641 1074.6726 1117.4438 1123.3548 1138.3021 1173.7134 1188.1509 1196.0718 1219.5243 1246.0287 1252.1558 1276.3426 1314.9687 1325.5440 1385.1778 1386.1477 1401.0367 1440.8645 1441.8121 1452.8052 1454.8480 1484.5007 1508.5303 1529.0432 1580.2894 1593.7954 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