Gaussian 09 GINC-KIMIK2098 CBGUSER 000144308 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.17809999999997 0 1 AuxInfo=1/0/N:13,4,11,6,12,5,8,9,7,10,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:22SO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s1s7;s1s2s3;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24444.inp" -scrdir="/scratch/" chk=000144308.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 11 11 12 12 13 9 10 10 5 7 10 5 6 14 15 16 17 8 18 19 8 9 11 12 13 20 13 21 22 1.7705 1.7873 1.2218 1.4563 1.4047 1.3873 1.5303 1.5351 1.0981 1.0955 1.0955 1.0966 1.5024 1.0958 1.0964 1.3901 1.389 1.3971 1.3832 1.4062 1.0868 1.4 1.085 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 7 5 5 5 6 6 14 3 3 3 4 4 16 4 4 4 8 8 18 3 3 8 6 6 7 1 1 7 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 7 10 10 6 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 8 9 9 7 11 11 7 12 12 2 3 3 13 20 20 13 21 21 12 22 22 91.8814 119.2793 125.4064 115.1856 111.5703 108.8987 110.1141 109.0572 109.9604 107.1236 112.0227 108.8628 107.1917 110.7619 110.5748 107.2433 110.9074 109.0665 109.8449 110.2546 108.7057 108.0121 123.6972 113.8421 122.4602 119.6821 122.8295 117.4567 110.1365 129.5106 120.3518 122.5595 108.9386 128.5012 120.3887 120.3556 119.2555 118.3296 121.4666 120.2032 121.0008 119.4299 119.5693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 7 7 7 10 10 10 5 5 10 10 5 5 7 7 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 18 18 19 19 3 3 9 9 3 3 8 8 6 6 7 7 1 1 7 7 8 8 20 20 9 9 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 9 9 10 10 5 5 5 5 5 5 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 7 12 2 3 4 16 17 4 16 17 8 9 8 9 1 2 1 2 3 16 17 3 16 17 3 16 17 8 18 19 8 18 19 8 18 19 7 11 7 11 7 11 6 11 6 11 1 12 1 12 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 0.6771 -178.9453 178.5913 -1.1233 -29.4374 -152.2765 92.0267 154.8947 32.0556 -83.6411 3.314 -176.9618 179.4129 -0.863 177.154 -2.5386 1.3294 -178.3633 52.8566 174.6132 -66.6412 -67.5709 54.1857 172.9313 175.248 -62.9953 55.7503 -49.9035 -171.5137 70.2857 70.431 -51.1792 -169.3798 -172.3832 66.0066 -52.194 24.7528 -157.3489 145.6637 -36.438 -96.112 81.7863 -0.9823 -178.9921 179.3168 1.307 -0.054 179.6084 179.6739 -0.6637 -179.1102 1.0745 -1.1679 179.0168 179.4481 -0.2631 -0.1411 -179.8523 0.4203 -179.6705 -179.7623 0.1468 0.253 -179.656 179.968 0.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4767 LenP2D= 16626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.53D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00608 0.00831 0.01203 0.01512 0.01566 0.01759 0.01979 0.02026 0.02043 0.02086 0.02110 0.02209 0.03304 0.03414 0.04411 0.04718 0.05093 0.05623 0.06110 0.07878 0.08143 0.09157 0.09228 0.10085 0.12118 0.13268 0.15943 0.16001 0.16040 0.18951 0.19886 0.22120 0.22197 0.23985 0.24883 0.25060 0.25408 0.26871 0.28029 0.28384 0.31316 0.33937 0.34057 0.34113 0.34166 0.34217 0.34302 0.35177 0.35189 0.35424 0.36696 0.38518 0.42031 0.42825 0.44348 0.45687 0.45839 0.46985 0.51719 0.86954 RFO step: Lambda=-1.05259096D-06. 1 2 0.00063127 0.00000038 0.00000260 0.00000259 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 3.43978 3.58990 2.35965 2.80220 2.66227 2.63606 2.91929 2.93058 2.08991 2.08809 2.08391 2.09316 2.87704 2.08871 2.09676 2.67079 2.67690 2.67036 2.65668 2.67795 2.07181 2.67757 2.06729 2.06909 1.56819 2.10916 2.12765 2.04622 1.94900 1.90601 1.89211 1.91417 1.92343 1.87756 1.91588 1.88058 1.90208 1.95314 1.92933 1.88138 1.93634 1.92212 1.90639 1.92267 1.91630 1.85838 2.15826 1.99243 2.13248 2.06464 2.17600 2.04253 1.93737 2.24462 2.10119 2.18303 1.88055 2.21961 2.11580 2.07984 2.08754 2.06159 2.11335 2.10824 2.11272 2.08853 2.08191 0.00373 3.14113 -3.14128 -0.00051 -0.50556 -2.63654 1.60971 2.65532 0.52434 -1.51260 0.03129 -3.11699 -3.12872 0.00618 3.11997 -0.02246 -0.00300 3.13775 0.94573 3.03288 -1.15307 -1.17431 0.91284 3.01008 3.06798 -1.12806 0.96919 -0.92423 -3.05756 1.19056 1.19108 -0.94226 -2.97732 -3.02827 1.12158 -0.91349 0.44701 -2.68826 2.58002 -0.55525 -1.66193 1.48598 0.00137 3.13713 -3.13301 0.00275 -0.00621 3.13918 3.12880 -0.00900 -3.14138 0.00290 0.00646 -3.13245 -3.13131 0.00706 0.00575 -3.13906 -0.00968 3.13864 3.12922 -0.00565 0.00333 3.13823 -3.13505 -0.00016 -0.00032 0.00013 -0.00032 0.00002 0.00032 -0.00006 -0.00009 0.00012 0.00004 0.00004 0.00009 0.00005 0.00007 -0.00002 0.00002 -0.00006 0.00012 0.00007 0.00018 0.00016 0.00001 0.00000 0.00004 0.00003 0.00007 -0.00005 0.00011 -0.00007 0.00003 0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00006 0.00010 0.00005 -0.00005 0.00000 0.00006 0.00006 -0.00012 -0.00013 0.00000 0.00013 -0.00002 0.00003 -0.00001 0.00005 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00086 -0.00008 -0.00053 -0.00010 0.00027 -0.00023 -0.00020 -0.00003 0.00004 -0.00015 -0.00006 -0.00001 -0.00021 -0.00012 -0.00008 -0.00011 -0.00019 -0.00012 -0.00006 0.00011 -0.00007 -0.00009 -0.00005 -0.00005 0.00014 -0.00028 0.00041 -0.00013 0.00004 0.00029 -0.00009 -0.00013 0.00007 -0.00019 0.00030 -0.00013 -0.00010 -0.00015 0.00024 -0.00017 -0.00022 0.00000 -0.00006 0.00012 -0.00009 0.00029 -0.00002 -0.00003 0.00005 0.00023 -0.00035 0.00012 0.00009 0.00002 -0.00011 -0.00058 -0.00006 0.00069 -0.00015 0.00020 -0.00004 0.00012 -0.00001 -0.00011 -0.00003 -0.00008 0.00011 -0.00054 0.00001 -0.00011 0.00055 0.00036 0.00044 0.00077 0.00016 0.00025 0.00058 -0.00021 -0.00015 -0.00002 0.00004 -0.00026 0.00043 -0.00045 0.00024 -0.00007 -0.00014 -0.00029 -0.00014 -0.00020 -0.00035 -0.00002 -0.00009 -0.00024 -0.00008 -0.00007 -0.00038 0.00023 0.00023 -0.00007 -0.00003 -0.00003 -0.00034 0.00032 0.00017 0.00025 0.00010 0.00061 0.00046 -0.00022 -0.00009 -0.00029 -0.00015 0.00041 -0.00009 0.00047 -0.00003 0.00035 0.00017 0.00021 0.00003 -0.00044 -0.00044 0.00015 0.00015 -0.00008 -0.00005 0.00010 0.00013 -0.00010 -0.00013 -0.00010 -0.00013 -0.00068 0.00090 -0.00006 0.00017 0.00057 -0.00012 -0.00026 0.00037 0.00005 0.00026 0.00033 0.00013 0.00037 0.00000 0.00010 -0.00007 0.00038 0.00019 0.00041 0.00024 0.00007 -0.00001 0.00015 0.00010 -0.00002 0.00002 0.00000 -0.00003 0.00016 -0.00014 -0.00020 -0.00015 0.00034 -0.00002 0.00022 0.00044 0.00019 -0.00030 -0.00020 -0.00033 -0.00011 0.00001 -0.00008 -0.00002 0.00013 0.00008 -0.00014 -0.00020 0.00034 0.00016 -0.00005 -0.00011 0.00031 0.00013 -0.00044 -0.00014 -0.00005 0.00019 0.00002 0.00002 -0.00004 0.00020 -0.00010 -0.00010 -0.00001 -0.00003 0.00005 0.00084 0.00035 -0.00091 -0.00096 0.00050 0.00046 0.00051 0.00102 0.00097 0.00102 -0.00032 0.00021 -0.00081 -0.00028 0.00040 0.00035 0.00089 0.00084 -0.00038 0.00013 -0.00062 -0.00020 0.00031 -0.00044 0.00002 0.00053 -0.00022 0.00015 0.00024 0.00019 -0.00002 0.00007 0.00001 0.00006 0.00015 0.00009 0.00007 -0.00035 -0.00001 -0.00043 0.00016 -0.00026 -0.00008 0.00031 -0.00065 -0.00026 -0.00053 -0.00009 -0.00001 0.00044 0.00023 0.00052 -0.00018 0.00010 0.00039 0.00007 -0.00014 -0.00046 0.00047 0.00033 0.00019 0.00004 -0.00030 -0.00016 0.00001 0.00016 -0.00153 0.00082 -0.00058 0.00007 0.00084 -0.00035 -0.00046 0.00034 0.00010 0.00010 0.00027 0.00012 0.00016 -0.00012 0.00002 -0.00018 0.00018 0.00006 0.00035 0.00035 0.00000 -0.00010 0.00010 0.00005 0.00012 -0.00026 0.00041 -0.00016 0.00021 0.00014 -0.00029 -0.00028 0.00041 -0.00021 0.00051 0.00031 0.00008 -0.00045 0.00004 -0.00049 -0.00034 0.00001 -0.00015 0.00010 0.00003 0.00037 -0.00016 -0.00023 0.00040 0.00039 -0.00040 0.00001 0.00040 0.00015 -0.00055 -0.00074 -0.00013 0.00087 -0.00014 0.00022 -0.00009 0.00032 -0.00011 -0.00021 -0.00004 -0.00011 0.00016 0.00030 0.00036 -0.00103 -0.00041 0.00086 0.00090 0.00128 0.00118 0.00122 0.00159 -0.00053 0.00006 -0.00083 -0.00024 0.00014 0.00077 0.00044 0.00108 -0.00045 -0.00001 -0.00091 -0.00034 0.00010 -0.00079 0.00000 0.00044 -0.00046 0.00008 0.00017 -0.00019 0.00021 0.00030 -0.00007 0.00003 0.00012 -0.00024 0.00038 -0.00018 0.00024 -0.00033 0.00076 0.00020 -0.00030 0.00022 -0.00094 -0.00042 -0.00012 -0.00017 0.00047 0.00041 0.00058 0.00069 0.00002 0.00013 -0.00006 -0.00037 0.00001 -0.00030 0.00039 0.00028 0.00028 0.00017 -0.00040 -0.00029 -0.00009 0.00002 3.43825 3.59072 2.35907 2.80227 2.66311 2.63572 2.91882 2.93092 2.09001 2.08819 2.08418 2.09328 2.87720 2.08860 2.09677 2.67061 2.67708 2.67043 2.65703 2.67830 2.07181 2.67747 2.06739 2.06914 1.56831 2.10890 2.12807 2.04606 1.94920 1.90616 1.89182 1.91390 1.92384 1.87735 1.91640 1.88088 1.90216 1.95269 1.92937 1.88089 1.93601 1.92213 1.90625 1.92277 1.91633 1.85875 2.15809 1.99220 2.13288 2.06503 2.17560 2.04254 1.93777 2.24477 2.10064 2.18228 1.88042 2.22048 2.11567 2.08006 2.08745 2.06191 2.11324 2.10803 2.11268 2.08842 2.08207 0.00403 3.14149 3.14088 -0.00092 -0.50470 -2.63564 1.61099 2.65649 0.52556 -1.51100 0.03076 -3.11693 -3.12955 0.00595 3.12011 -0.02169 -0.00255 3.13883 0.94528 3.03286 -1.15398 -1.17464 0.91295 3.00929 3.06798 -1.12762 0.96873 -0.92415 -3.05739 1.19036 1.19128 -0.94195 -2.97739 -3.02825 1.12170 -0.91373 0.44739 -2.68844 2.58026 -0.55557 -1.66117 1.48618 0.00107 3.13735 -3.13394 0.00233 -0.00633 3.13900 3.12927 -0.00859 -3.14080 0.00358 0.00649 -3.13232 -3.13137 0.00670 0.00576 -3.13936 -0.00929 3.13892 3.12950 -0.00548 0.00293 3.13794 -3.13514 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000066 0.003276 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.096453e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 11 11 12 12 13 9 10 10 5 7 10 5 6 14 15 16 17 8 18 19 8 9 11 12 13 20 13 21 22 1.8203 1.8997 1.2487 1.4829 1.4088 1.3949 1.5448 1.5508 1.1059 1.105 1.1028 1.1077 1.5225 1.1053 1.1096 1.4133 1.4166 1.4131 1.4059 1.4171 1.0964 1.4169 1.094 1.0949 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 5 5 7 5 5 5 6 6 14 3 3 3 4 4 16 4 4 4 8 8 18 3 3 8 6 6 7 1 1 7 1 1 2 8 8 13 9 9 13 11 11 12 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 7 10 10 6 14 15 14 15 15 4 16 17 16 17 17 8 18 19 18 19 19 8 9 9 7 11 11 7 12 12 2 3 3 13 20 20 13 21 21 12 22 22 89.8504 120.8458 121.9054 117.24 111.6692 109.2066 108.4101 109.674 110.2043 107.5763 109.772 107.7491 108.9809 111.9064 110.5426 107.7954 110.9442 110.1292 109.2283 110.1608 109.7958 106.4772 123.6589 114.158 122.1819 118.2953 124.6756 117.0282 111.0031 128.6071 120.3893 125.0782 107.7473 127.1745 121.2267 119.1662 119.607 118.1205 121.0859 120.7934 121.0502 119.664 119.2847 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 10 10 9 9 7 7 7 10 10 10 5 5 10 10 5 5 7 7 6 6 6 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 4 4 18 18 19 19 3 3 9 9 3 3 8 8 6 6 7 7 1 1 7 7 8 8 20 20 9 9 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 9 9 10 10 5 5 5 5 5 5 7 7 7 7 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 7 12 2 3 4 16 17 4 16 17 8 9 8 9 1 2 1 2 3 16 17 3 16 17 3 16 17 8 18 19 8 18 19 8 18 19 7 11 7 11 7 11 6 11 6 11 1 12 1 12 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 0.2137 179.9737 180.018 -0.029 -28.9667 -151.0628 92.2295 152.1385 30.0423 -86.6654 1.793 -178.5905 -179.2622 0.3544 178.7611 -1.2871 -0.1717 179.78 54.1862 173.771 -66.0659 -67.2828 52.3021 172.4651 175.7823 -64.6329 55.5302 -52.9544 -175.1852 68.2138 68.2436 -53.9872 -170.5882 -173.5074 64.2618 -52.3391 25.6118 -154.0258 147.8243 -31.8134 -95.2217 85.1406 0.0786 179.7441 -179.508 0.1574 -0.3559 179.8615 179.2671 -0.5156 -179.9879 0.1659 0.3703 -179.4759 -179.4109 0.4048 0.3294 -179.8549 -0.5544 179.8308 179.2911 -0.3237 0.1911 179.8073 -179.6252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.17809999999997 AuxInfo=1/0/N:13,4,11,6,12,5,8,9,7,10,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:22SO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s1s7;s1s2s3;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.652842 0.000000 2.593894 2.351135 0.000000 4.978537 4.407093 2.476725 0.000000 4.022125 3.000938 1.456337 1.530316 0.000000 5.064786 5.202107 2.916674 1.535133 2.534929 0.000000 2.599411 3.535420 1.404746 2.805230 2.468863 2.501574 0.000000 3.945934 4.785016 2.464206 2.501998 2.891297 1.502411 1.390066 0.000000 1.770458 3.754950 2.340931 4.171443 3.691183 3.798446 1.388978 2.435998 0.000000 1.787256 1.221823 1.387291 3.771925 2.527168 4.298964 2.357225 3.670113 2.556674 0.000000 4.531468 5.917215 3.703610 3.798060 4.285314 2.546603 2.382264 1.397130 2.780698 4.729928 0.000000 2.857233 5.120762 3.632589 5.064433 4.867746 4.335555 2.405012 2.834090 1.383187 3.934578 2.442442 0.000000 4.101788 6.051482 4.149564 4.900366 5.093206 3.830377 2.749616 2.432540 2.389783 4.830385 1.406247 1.399997 0.000000 5.043077 4.565585 2.783289 1.098089 2.153192 2.159455 3.048917 2.824049 4.279098 3.939772 3.994077 5.132187 5.002306 0.000000 5.983408 5.098992 3.415653 1.095474 2.166783 2.169070 3.856698 3.445864 5.235618 4.639445 4.666571 6.115199 5.865942 1.764719 0.000000 4.380057 2.733475 2.086273 2.174956 1.095464 3.487771 3.325996 3.884169 4.403991 2.683403 5.270921 5.666868 6.015784 2.460816 2.533617 0.000000 4.431178 3.317803 2.065823 2.173482 1.096638 2.842666 2.962795 3.296333 4.129453 2.965119 4.627712 5.262623 5.453696 3.067500 2.485702 1.764901 0.000000 5.916275 6.160449 3.879674 2.157908 3.470486 1.095838 3.342364 2.144305 4.530438 5.248518 2.731064 4.851171 4.102824 2.423240 2.530856 4.301919 3.854683 0.000000 5.513403 5.548940 3.375406 2.168299 2.863454 1.096413 3.044294 2.125074 4.289485 4.709333 2.988010 4.794273 4.252269 3.062541 2.454846 3.866087 2.737570 1.773704 0.000000 5.617256 6.895720 4.611900 4.204652 4.962231 2.779988 3.377637 2.160533 3.867248 5.734127 1.086828 3.417927 2.156977 4.410503 4.903600 5.959474 5.247017 2.589239 3.094352 0.000000 3.107359 5.645528 4.498853 6.112011 5.821207 5.420591 3.397333 3.919071 2.158095 4.538243 3.423827 1.085042 2.160020 6.135942 7.173206 6.555480 6.202158 5.917090 5.857665 4.308497 0.000000 5.002632 7.096636 5.236226 5.875739 6.159005 4.702852 3.836523 3.411386 3.376469 5.878648 2.158954 2.154835 1.086948 5.948294 6.800064 7.090759 6.493402 4.814549 5.066395 2.471467 2.482241 0.000000 1.0122135 0.8244738 0.4616648 -9.95046 -9.94193 -9.92359 -9.91777 -9.91599 -9.91527 -9.91032 -9.90971 -7.71518 -5.73712 -5.73253 -5.72538 -0.98869 -0.91725 -0.80467 -0.78353 -0.72536 -0.70756 -0.67788 -0.63384 -0.59620 -0.57500 -0.54257 -0.51428 -0.47656 -0.46050 -0.45015 -0.43008 -0.41830 -0.40720 -0.39832 -0.39118 -0.36915 -0.36552 -0.35252 -0.34651 -0.33143 -0.32379 -0.31080 -0.30439 -0.27792 -0.26864 -0.23012 -0.21397 -0.19696 -0.04581 -0.03880 -0.00885 -0.00311 0.05382 0.07584 0.09065 0.09688 0.10124 0.11270 0.12338 0.13196 0.14680 0.15189 0.15907 0.16699 0.17074 0.18602 0.18986 0.20339 0.21681 0.22978 0.23387 0.24454 0.24706 0.25900 0.26884 0.27763 0.28514 0.30620 0.31439 0.32727 0.33688 0.34922 0.35511 0.36191 0.37142 0.37457 0.38235 0.39315 0.39698 0.40961 0.42011 0.43062 0.44319 0.45315 0.46801 0.49321 0.50661 0.52891 0.53463 0.54398 0.57649 0.58148 0.60083 0.60945 0.63724 0.64599 0.66687 0.68179 0.70441 0.72539 0.73717 0.76713 0.78024 0.84795 0.85457 0.87238 0.89462 0.92111 0.94169 0.94911 0.97224 1.00584 1.01569 1.06664 1.09033 1.10154 1.12108 1.13371 1.15435 1.17390 1.20071 1.25067 1.30729 1.38881 1.42708 1.50024 1.65216 5.09718 5.12496 5.23574 7.51212 22.28850 22.42871 22.50977 22.55988 22.58255 22.60788 22.65869 22.69269 22.70027 22.81079 31.51783 41.53829 191.79225 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 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 -88.11072 -18.75240 -14.06062 -10.02172 -9.95570 -9.95046 -9.94193 -9.92359 -9.91777 -9.91599 -9.91527 -9.91032 -9.90971 -7.71518 -5.73712 -5.73253 -5.72538 -0.98869 -0.91725 -0.80467 -0.78353 -0.72536 -0.70756 -0.67788 -0.63384 -0.59620 -0.57500 -0.54257 -0.51428 -0.47656 -0.46050 -0.45015 -0.43008 -0.41830 -0.40720 -0.39832 -0.39118 -0.36915 -0.36552 -0.35252 -0.34651 -0.33143 -0.32379 -0.31080 -0.30439 -0.27792 -0.26864 -0.23012 -0.21397 -0.19696 -0.04581 -0.03880 -0.00885 -0.00311 0.05382 0.07584 0.09065 0.09688 0.10124 0.11270 0.12338 0.13196 0.14680 0.15189 0.15907 0.16699 0.17074 0.18602 0.18986 0.20339 0.21681 0.22978 0.23387 0.24454 0.24706 0.25900 0.26884 0.27763 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2.393669 3.721866 2.627566 0.000000 4.614101 5.996036 3.735804 3.843588 4.364027 2.600521 2.410278 1.413096 2.810579 4.796532 0.000000 2.912609 5.254560 3.681559 5.115684 4.957813 4.401087 2.449063 2.880551 1.405855 4.029806 2.467217 0.000000 4.176194 6.168053 4.194666 4.950907 5.182635 3.892866 2.790425 2.466040 2.421116 4.919669 1.417111 1.416910 0.000000 5.085410 4.493169 2.778801 1.105934 2.175695 2.186979 3.044939 2.845399 4.283504 3.902139 4.015391 5.149681 5.021620 0.000000 6.067680 5.020355 3.420891 1.104969 2.164627 2.193069 3.881096 3.487225 5.282850 4.615905 4.731192 6.182669 5.934957 1.783841 0.000000 4.438097 2.604903 2.100466 2.207651 1.102759 3.528564 3.353819 3.943150 4.442391 2.624260 5.338952 5.728510 6.084956 2.492681 2.557520 0.000000 4.582724 3.307500 2.119959 2.194139 1.107653 2.867175 3.039782 3.374191 4.240918 3.002251 4.734357 5.395911 5.580469 3.097101 2.480673 1.785940 0.000000 6.032605 6.175422 3.910132 2.192354 3.516437 1.105299 3.381294 2.167842 4.594530 5.288843 2.776258 4.923876 4.162650 2.489322 2.562549 4.368616 3.882094 0.000000 5.623750 5.535036 3.373516 2.183905 2.868023 1.109555 3.077426 2.166381 4.360598 4.723407 3.088152 4.894949 4.359589 3.093880 2.474951 3.889498 2.731012 1.774398 0.000000 5.709171 6.967952 4.644542 4.246966 5.037160 2.828967 3.408551 2.169995 3.906800 5.800548 1.096356 3.453987 2.178385 4.430171 4.966522 6.029342 5.346828 2.615602 3.200859 0.000000 3.144220 5.798143 4.553398 6.167665 5.914830 5.494948 3.447014 3.974498 2.182051 4.641543 3.459978 1.093964 2.188942 6.154507 7.245113 6.615899 6.343456 6.000208 5.969032 4.357741 0.000000 5.077890 7.226402 5.289355 5.934273 6.256712 4.775316 3.885297 3.450984 3.414132 5.978127 2.177812 2.173522 1.094914 5.973169 6.878671 7.167758 6.630277 4.880417 5.190062 2.500656 2.512581 0.000000 0.9721327 0.8049246 0.4476639 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 25499 LenC2= 4752 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.95D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -913.477626637481 -913.184156401206 0.293470236275 -913.653293066959 -0.469136665753 -913.721750902598 -0.068457835639 -913.768215611078 -0.046464708480 -913.771923172774 -0.003707561696 -913.772394879792 -0.000471707018 -913.772466678985 -0.000071799193 -913.772478482827 -0.000011803842 -913.772488137489 -0.000009654661 -913.772487240412 0.000000897076 -913.772488393690 -0.000001153277 -913.772488469615 -0.000000075925 -913.772488531083 -0.000000061468 -913.772488534116 -0.000000003033 -913.772488534253 -0.000000000137 -913.772488534264 -0.000000000011 -913.772488534231 0.000000000033 -913.772488534 18 9.110634933794e+02 -3.898267432336e+03 1.197640013379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48286272e+00 1.37758322e+00 -4.56155665e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004680262 -0.043450229 0.002550392 -0.047978705 0.008617999 -0.001190712 0.013787876 0.000023715 0.004319187 0.002586003 -0.002663562 0.003143403 -0.012640477 0.006625120 -0.004658024 -0.002793789 0.002189318 0.002796761 -0.011287744 0.012769787 0.001113217 0.008813687 0.010452178 -0.002314513 0.001261900 -0.006730999 0.000350741 0.014716825 0.013439176 0.000082956 0.006040302 -0.003839189 0.001398814 0.008986510 -0.012264072 0.000534556 0.009740248 0.001417973 -0.000661839 -0.000192877 -0.000444232 0.005720068 -0.004246597 0.004426942 -0.002143515 -0.005210839 -0.000684408 0.002044326 -0.001831598 0.005214509 -0.007328729 0.005394054 0.003510963 0.000454911 0.000744423 0.004910435 -0.006868345 0.003759928 0.005114596 0.000185229 0.000622253 -0.006351760 0.000412998 0.005048354 -0.002284261 0.000058117 0.047978705 0.009923207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.783656158784 -913.783752247900 -0.000096089117 -913.783746535585 0.000005712315 -913.783754422439 -0.000007886854 -913.783754729228 -0.000000306789 -913.783754900176 -0.000000170947 -913.783754904138 -0.000000003962 -913.783754904988 -0.000000000851 -913.783754905028 -0.000000000040 -913.783754905026 0.000000000002 -913.783754905 10 9.101898082191e+02 -3.868710515511e+03 1.183425820853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 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 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 -88.112254 -18.761857 -14.067103 -10.029781 -9.962264 -9.956329 -9.949152 -9.930498 -9.922668 -9.921890 -9.921479 -9.915687 -9.915213 -7.713385 -5.735484 -5.731687 -5.723696 -0.977177 -0.907755 -0.793854 -0.769691 -0.714835 -0.703736 -0.669746 -0.630376 -0.593048 -0.571232 -0.535350 -0.512838 -0.474327 -0.454473 -0.440405 -0.427144 -0.413060 -0.403193 -0.397200 -0.386050 -0.370895 -0.364075 -0.352395 -0.340919 -0.328744 -0.322935 -0.312697 -0.305219 -0.278059 -0.265098 -0.234170 -0.213439 -0.197443 -0.051867 -0.045059 -0.024813 -0.016566 0.025829 0.071515 0.082300 0.090134 0.095543 0.105169 0.116755 0.128708 0.139586 0.147812 0.151568 0.159889 0.165545 0.180431 0.181167 0.198191 0.209928 0.219241 0.232007 0.242327 0.243422 0.253754 0.264054 0.276402 0.286103 0.302070 0.306025 0.323163 0.334415 0.345949 0.352465 0.356578 0.360862 0.367673 0.377039 0.386036 0.393355 0.404371 0.415500 0.420122 0.431998 0.446040 0.466890 0.485090 0.489321 0.513397 0.520937 0.540748 0.564092 0.576332 0.594100 0.601828 0.612707 0.633415 0.659249 0.675839 0.702650 0.713150 0.738483 0.752782 0.769720 0.837337 0.851029 0.866519 0.887130 0.913942 0.938601 0.941326 0.961768 1.002427 1.004684 1.060331 1.080896 1.092228 1.117651 1.128008 1.147846 1.173548 1.190412 1.239607 1.299385 1.374895 1.417248 1.490549 1.649173 5.098490 5.120191 5.218447 7.490997 22.284021 22.413015 22.503390 22.553059 22.576587 22.599975 22.646944 22.677404 22.684548 22.783051 31.507493 41.528248 191.759555 121.095808 29.117227 22.044457 15.957246 15.952584 15.958459 15.953222 15.954720 15.957881 15.957058 15.955458 15.956028 15.955338 18.392674 17.454743 17.459483 17.472097 2.458296 2.077760 1.612239 1.542854 1.775426 1.637795 1.867449 1.713863 1.524327 1.674360 1.630679 1.429312 1.386945 1.184546 1.337802 1.562791 1.334532 1.365804 1.382993 1.116388 2.028979 1.384853 1.660952 1.402990 1.430247 1.236388 1.499833 1.661632 1.452524 1.442439 2.405249 1.506217 1.771959 1.702482 1.596765 2.181647 1.986972 2.578912 1.228318 1.485330 1.564562 1.248629 1.449409 1.357760 1.178758 1.367585 0.954071 1.543485 1.454859 1.601939 1.902958 1.259594 1.205991 1.275429 1.470948 1.386037 1.283196 1.322007 1.713942 1.338203 1.321873 1.268151 2.271617 1.358435 1.989705 1.555022 1.746955 1.626424 1.712841 2.216253 1.970815 2.009704 2.019072 1.663812 2.079259 2.129571 2.212967 2.313682 1.982828 1.769352 2.569688 2.291807 2.550681 2.143920 1.675034 2.327863 2.298053 2.119967 2.590781 3.339206 2.260121 2.461699 2.333554 2.427129 2.689600 2.026143 2.331362 2.593637 2.674051 2.717786 2.970843 2.885693 2.950743 3.050915 2.955401 3.037353 3.033250 2.964546 2.828728 2.644990 2.718025 2.685579 2.730447 2.802244 2.819716 3.070254 2.704927 2.911258 2.735656 2.997534 4.020354 5.123041 13.838766 13.885888 13.868839 29.815399 57.408715 57.398214 57.412183 57.408879 57.406149 57.397197 57.384367 57.397119 57.396499 57.385641 80.073247 105.845284 495.341943 9.101898082191D+02 PT678.300S 2017-07-19T03:51:12.000+02:00 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 S O N C C C C C C C C C C H H H H H H H H H 0.281714 -0.163361 -0.209783 -0.427259 -0.396400 -0.538102 0.428672 0.437997 -0.426033 -0.182798 -0.433621 -0.280412 -0.245239 0.229502 0.224820 0.259976 0.239149 0.237264 0.233589 0.244122 0.251752 0.234449 0.00000 -9.95633 -9.94915 -9.93050 -9.92267 -9.92189 -9.92148 -9.91569 -9.91521 -7.71338 -5.73548 -5.73169 -5.72370 -0.97718 -0.90775 -0.79385 -0.76969 -0.71483 -0.70374 -0.66975 -0.63038 -0.59305 -0.57123 -0.53535 -0.51284 -0.47433 -0.45447 -0.44040 -0.42714 -0.41306 -0.40319 -0.39720 -0.38605 -0.37090 -0.36407 -0.35240 -0.34092 -0.32874 -0.32293 -0.31270 -0.30522 -0.27806 -0.26510 -0.23417 -0.21344 -0.19744 -0.05187 -0.04506 -0.02481 -0.01657 0.02583 0.07152 0.08230 0.09013 0.09554 0.10517 0.11675 0.12871 0.13959 0.14781 0.15157 0.15989 0.16554 0.18043 0.18117 0.19819 0.20993 0.21924 0.23201 0.24233 0.24342 0.25375 0.26405 0.27640 0.28610 0.30207 0.30602 0.32316 0.33442 0.34595 0.35246 0.35658 0.36086 0.36767 0.37704 0.38604 0.39335 0.40437 0.41550 0.42012 0.43200 0.44604 0.46689 0.48509 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-0.00502 -0.03670 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74110 1.22725 0.97918 1.00595 1.09070 0.87666 1.78972 1.79593 1.80860 0.21184 0.21095 0.20935 0.59166 0.67007 0.82782 0.30776 0.54744 0.89967 1.13254 0.85915 0.97882 0.84927 1.03868 1.26222 1.07208 0.20120 0.40445 0.38642 1.15916 0.83102 0.82169 0.71191 0.96989 0.96429 1.16076 0.05247 0.12171 0.42196 1.17427 0.81427 0.72173 0.63894 0.85013 0.90456 0.91097 0.04669 0.18140 0.17800 1.17432 0.81425 0.73485 0.63281 0.93699 0.74379 0.95469 0.13629 0.05644 0.19691 1.17424 0.81422 0.72115 0.65639 0.88704 0.87299 0.92006 0.15613 0.12090 0.20791 1.17428 0.81385 0.75660 0.33531 0.83045 0.93546 0.84364 -0.07231 -0.27045 0.19738 1.17434 0.81398 0.75299 0.35906 0.91672 0.89247 0.79212 -0.20355 -0.12820 0.20756 1.17433 0.81391 0.73294 0.71925 0.89243 0.87971 0.83385 0.05009 0.03757 0.28049 1.17453 0.81417 0.77768 0.42378 0.86725 0.84012 0.77965 0.07406 0.16443 0.20081 1.17437 0.81408 0.74907 0.57248 0.92196 0.92363 0.77288 0.11462 0.12808 0.25435 1.17436 0.81412 0.75057 0.54623 0.89494 0.94622 0.77804 -0.00665 0.15640 0.22877 1.17440 0.81418 0.75362 0.51986 0.93158 0.90765 0.76822 0.13333 -0.01368 0.25151 0.51164 0.25804 0.51213 0.26769 0.50996 0.22943 0.51245 0.24934 0.51190 0.25290 0.50945 0.26328 0.51534 0.24748 0.51358 0.23907 0.51522 0.25447 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 S O N C C C C C C C C C C H H H H H H H H H 0.208357 -0.184828 -0.214862 -0.420955 -0.381348 -0.531035 0.455785 0.422499 -0.414568 -0.116484 -0.425528 -0.282996 -0.240679 0.230324 0.220182 0.260606 0.238211 0.235208 0.227269 0.237180 0.247349 0.230310 0.00000 1.45330318e+00 1.41433227e+00 -4.93016665e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6939 3.5949 -0.1253 5.1560 -90.7827 -74.3536 -84.9192 -7.2521 0.2628 -0.6131 -7.4309 8.9983 -1.5673 -7.2521 0.2628 -0.6131 95.6168 47.6842 -2.1135 16.7020 25.9968 0.9655 -1.5904 18.3515 -0.2811 -0.2926 -1749.8695 -1426.0480 -122.7819 -95.2655 0.6111 -72.3627 2.5550 3.3884 6.1271 -488.1996 -309.5476 -276.4832 1.3378 4.6441 -8.9214 0 -913.7837549 7.511E-9 1.585E-4 -5.5247066,6.6899856,-1.165279,-5.3917638,0.195381,-0.4557907 C01 [X(C10H9N1O1S1)] 1.4533032 1.4143323 -0.0493017 @ 0.000322809 0.000067221 -0.000014193 0.000313204 -0.000134033 -0.000014316 -0.000430290 -0.000003521 0.000000174 -0.000157855 -0.000079645 -0.000078898 0.000271911 -0.000013310 0.000062355 0.000214902 0.000106951 -0.000034088 0.000498874 0.000061923 0.000034942 -0.000210238 -0.000084139 0.000027106 -0.000568835 -0.000355820 0.000014842 -0.000313143 0.000278780 0.000005307 0.000032857 0.000186204 -0.000029297 0.000156479 0.000096323 -0.000033276 0.000027026 -0.000197648 0.000007286 0.000020445 0.000009953 0.000043637 -0.000056954 0.000023818 0.000014755 -0.000078188 0.000059519 0.000033822 -0.000062420 0.000032953 -0.000037295 -0.000023689 -0.000019438 0.000009873 -0.000026573 -0.000001558 -0.000018199 0.000019029 -0.000005772 0.000001049 0.000020059 -0.000038816 0.000004446 0.000030591 0.000010055 -0.000000032 182.17809999999997 AuxInfo=1/0/N:13,4,11,6,12,5,8,9,7,10,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:22SO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s1s7;s1s2s3;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000144308 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:13,4,11,6,12,5,8,9,7,10,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:22SO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s1s7;s1s2s3;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9873.inp" -scrdir="/scratch/" chk=000144308-Freq.chk nprocshared=8 mem=21GB #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 000144308 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000596 0.000158 0.008803 0.002754 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.104975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.3110917448 156 360 156 50 50 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 22 22 22 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 0 182.17809999999997 AuxInfo=1/0/N:13,4,11,6,12,5,8,9,7,10,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:22SO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s1s7;s1s2s3;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.809710 0.000000 2.677725 2.368553 0.000000 5.054923 4.350418 2.476929 0.000000 4.125209 2.945124 1.482862 1.544821 0.000000 5.161156 5.195467 2.920654 1.550794 2.561376 0.000000 2.677371 3.585994 1.408812 2.817864 2.515132 2.520966 0.000000 4.042975 4.838965 2.487840 2.531955 2.954280 1.522464 1.413319 0.000000 1.820256 3.860449 2.371673 4.205468 3.759985 3.846787 1.416553 2.477237 0.000000 1.899691 1.248675 1.394943 3.752601 2.516196 4.314129 2.393669 3.721866 2.627565 0.000000 4.614102 5.996036 3.735804 3.843588 4.364027 2.600522 2.410278 1.413096 2.810579 4.796532 0.000000 2.912610 5.254561 3.681559 5.115684 4.957813 4.401088 2.449063 2.880551 1.405856 4.029806 2.467217 0.000000 4.176195 6.168053 4.194667 4.950907 5.182636 3.892867 2.790425 2.466040 2.421117 4.919669 1.417111 1.416910 0.000000 5.085411 4.493169 2.778801 1.105934 2.175695 2.186980 3.044939 2.845399 4.283505 3.902139 4.015391 5.149682 5.021620 0.000000 6.067681 5.020355 3.420891 1.104969 2.164626 2.193069 3.881096 3.487226 5.282850 4.615905 4.731192 6.182669 5.934958 1.783842 0.000000 4.438097 2.604903 2.100466 2.207651 1.102758 3.528564 3.353819 3.943150 4.442391 2.624259 5.338952 5.728510 6.084956 2.492681 2.557520 0.000000 4.582724 3.307500 2.119960 2.194140 1.107653 2.867175 3.039782 3.374191 4.240918 3.002251 4.734357 5.395911 5.580470 3.097101 2.480673 1.785940 0.000000 6.032606 6.175422 3.910132 2.192354 3.516437 1.105299 3.381293 2.167841 4.594530 5.288843 2.776258 4.923876 4.162649 2.489323 2.562549 4.368616 3.882094 0.000000 5.623750 5.535035 3.373516 2.183905 2.868023 1.109555 3.077425 2.166381 4.360598 4.723407 3.088152 4.894949 4.359590 3.093881 2.474952 3.889498 2.731012 1.774398 0.000000 5.709172 6.967952 4.644542 4.246965 5.037160 2.828967 3.408551 2.169994 3.906801 5.800548 1.096356 3.453988 2.178385 4.430171 4.966522 6.029342 5.346828 2.615601 3.200858 0.000000 3.144221 5.798144 4.553399 6.167665 5.914831 5.494949 3.447014 3.974498 2.182052 4.641544 3.459978 1.093964 2.188942 6.154508 7.245113 6.615899 6.343457 6.000208 5.969032 4.357742 0.000000 5.077890 7.226402 5.289355 5.934273 6.256712 4.775316 3.885296 3.450984 3.414132 5.978126 2.177812 2.173522 1.094913 5.973169 6.878671 7.167757 6.630276 4.880417 5.190062 2.500657 2.512580 0.000000 C10H9NOS 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 0 182.17809999999997 AuxInfo=1/0/N:13,4,11,6,12,5,8,9,7,10,3,2,1/CRV:1.3,3.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:22SO1NCCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s3;s6s7;s1s7;s1s2s3;s8;s9;s11s12;s4;s4;s5;s5;s6;s6;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9721326 0.8049245 0.4476639 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= 5050 NPrTT= 25499 LenC2= 4752 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.95D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -913.500388613938 -913.071960054993 0.428428558945 -913.555085816929 -0.483125761936 -913.762324035906 -0.207238218977 -913.775586825122 -0.013262789216 -913.782662181988 -0.007075356865 -913.783521743623 -0.000859561635 -913.783681618255 -0.000159874633 -913.783699198956 -0.000017580701 -913.783702825686 -0.000003626730 -913.783732833365 -0.000030007679 -913.783732560231 0.000000273134 -913.783733015679 -0.000000455448 -913.783733104874 -0.000000089195 -913.783733159171 -0.000000054297 -913.783733160032 -0.000000000861 -913.783733160062 -0.000000000030 -913.783733160078 -0.000000000016 -913.783733160079 -0.000000000001 -913.783733160 19 9.101900167798e+02 -3.868710863923e+03 1.183426022238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929916. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.68D-15 1.45D-09 XBig12= 4.20D+02 1.39D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.68D-15 1.45D-09 XBig12= 1.14D+02 2.18D+00. 66 vectors produced by pass 2 Test12= 7.68D-15 1.45D-09 XBig12= 8.84D-01 1.44D-01. 66 vectors produced by pass 3 Test12= 7.68D-15 1.45D-09 XBig12= 9.15D-04 3.88D-03. 49 vectors produced by pass 4 Test12= 7.68D-15 1.45D-09 XBig12= 2.89D-07 4.50D-05. 9 vectors produced by pass 5 Test12= 7.68D-15 1.45D-09 XBig12= 3.14D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 7.68D-15 1.45D-09 XBig12= 5.91D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 324 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.891 -7.203 150.578 -0.455 -3.268 62.804 368.548 -26.076 302.787 -1.477 -11.329 100.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT709.700S 2017-07-19T03:52:45.000+02:00 -88.11225 -18.76185 -14.06710 -10.02977 -9.96226 -9.95633 -9.94914 -9.93049 -9.92267 -9.92188 -9.92148 -9.91569 -9.91521 -7.71338 -5.73548 -5.73168 -5.72369 -0.97717 -0.90775 -0.79385 -0.76969 -0.71483 -0.70374 -0.66974 -0.63038 -0.59305 -0.57123 -0.53535 -0.51284 -0.47433 -0.45447 -0.44040 -0.42714 -0.41306 -0.40319 -0.39720 -0.38605 -0.37089 -0.36407 -0.35239 -0.34091 -0.32874 -0.32293 -0.31270 -0.30522 -0.27806 -0.26509 -0.23417 -0.21344 -0.19744 -0.05186 -0.04505 -0.02481 -0.01656 0.02583 0.07152 0.08230 0.09014 0.09555 0.10518 0.11676 0.12871 0.13959 0.14784 0.15157 0.15989 0.16555 0.18044 0.18118 0.19822 0.20995 0.21927 0.23201 0.24238 0.24349 0.25375 0.26409 0.27641 0.28614 0.30209 0.30606 0.32321 0.33447 0.34595 0.35248 0.35661 0.36088 0.36768 0.37705 0.38605 0.39338 0.40444 0.41549 0.42013 0.43201 0.44605 0.46694 0.48509 0.48934 0.51340 0.52094 0.54077 0.56411 0.57634 0.59412 0.60184 0.61271 0.63341 0.65926 0.67587 0.70266 0.71316 0.73849 0.75280 0.76971 0.83734 0.85102 0.86652 0.88713 0.91394 0.93861 0.94134 0.96177 1.00246 1.00470 1.06052 1.08091 1.09224 1.11767 1.12802 1.14789 1.17359 1.19044 1.23964 1.29939 1.37489 1.41727 1.49054 1.64918 5.09851 5.12020 5.21845 7.49101 22.28403 22.41302 22.50339 22.55306 22.57659 22.59998 22.64695 22.67741 22.68456 22.78306 31.50749 41.52825 191.75956 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 S O N C C C C C C C C C C H H H H H H H H H 0.208278 -0.184848 -0.214947 -0.421055 -0.381358 -0.530852 0.455943 0.422522 -0.414612 -0.116365 -0.425612 -0.283025 -0.240656 0.230333 0.220194 0.260628 0.238208 0.235188 0.227210 0.237190 0.247337 0.230298 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.208278 -0.184848 -0.214947 0.029473 0.117479 -0.068455 0.455943 0.422522 -0.414612 -0.116365 -0.188422 -0.035687 -0.010358 0.00000 1.82699967e+00 8.81010314e-01 -3.20400048e-02 1.70890856e+02 -7.20254754e+00 1.50578120e+02 -4.55352763e-01 -3.26810177e+00 6.28036918e+01 -9.3984 -4.5190 -0.0012 0.0020 0.0027 8.9096 108.4559 109.0467 154.0547 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 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