Gaussian 09 GINC-KIMIK2021 CBGUSER 000219181 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 265.67389999999983 0 1 AuxInfo=1/0/N:15,17,13,14,12,11,9,18,10,7,5,16,8,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s5;s9;s6;s10s11;s7;s8;s13;s3s10;s14s15;s1s16;s4;s9;s11;s12;s13;s14;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22891.inp" -scrdir="/scratch/" chk=000219181.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 000219181 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 6 8 16 5 7 19 6 9 11 8 13 14 10 20 12 16 12 21 22 15 23 17 24 17 25 18 26 27 28 1.7692 1.749 1.7505 1.2078 1.4114 1.4133 1.0198 1.4094 1.4097 1.3933 1.4062 1.4127 1.3951 1.4006 1.0941 1.3998 1.502 1.3998 1.0929 1.0877 1.3946 1.0871 1.3981 1.0923 1.3993 1.0908 1.5184 1.0877 1.1095 1.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 4 4 6 2 2 5 4 4 8 2 2 7 5 5 10 9 9 12 6 6 12 10 10 11 7 7 15 8 8 17 13 13 17 3 3 10 14 14 15 1 1 1 16 16 27 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 7 19 19 6 9 9 5 11 11 8 13 13 7 14 14 10 20 20 12 16 16 12 21 21 11 22 22 15 23 23 17 24 24 17 25 25 10 18 18 15 26 26 16 27 28 27 28 28 104.2123 125.2426 117.2967 117.4605 122.6039 118.3525 119.0436 122.6463 116.8006 120.5531 122.4788 118.1573 119.3639 122.8154 116.5719 120.6127 120.1053 121.0026 118.8921 120.2924 116.7011 123.0065 120.1923 120.3496 119.4581 119.8132 121.3665 118.8204 119.5276 120.5947 119.8777 119.8379 120.4477 119.7144 120.7701 119.4468 119.7831 121.7915 121.7609 116.4476 119.8878 119.9576 120.1546 109.9585 108.3372 108.3353 111.0703 111.0644 107.9799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 6 6 7 7 19 19 5 5 19 19 4 4 9 9 4 4 6 6 2 2 5 5 4 4 13 13 4 4 8 8 2 2 7 7 5 5 20 20 9 9 16 16 9 9 12 12 6 6 21 21 7 7 23 23 8 8 24 24 13 13 25 25 3 3 3 10 10 10 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 6 6 8 8 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 11 7 14 6 9 6 9 8 13 8 13 2 11 2 11 10 20 10 20 12 21 12 21 2 14 2 14 15 23 15 23 17 24 17 24 12 16 12 16 11 22 11 22 3 18 3 18 10 22 10 22 17 25 17 25 15 26 15 26 14 26 14 26 1 27 28 1 27 28 -0.22 179.8218 0.2257 -179.814 0.1955 -179.8157 -179.9743 0.0145 -0.1896 179.8156 179.9805 -0.0144 0.043 179.9997 -179.9458 0.0109 -179.9958 -0.0079 -0.0065 179.9813 179.9494 -0.047 -0.0097 179.9939 -0.0541 179.9871 179.9408 -0.0181 179.9995 0.0016 0.0044 -179.9935 -179.943 0.0535 0.0183 -179.9852 0.001 179.9957 -179.9871 0.0076 0.0003 179.9909 -179.994 -0.0034 -0.2736 179.7121 179.721 -0.2933 0.004 -179.9868 -179.9995 0.0096 0.0089 -179.9947 -179.9932 0.0032 -0.0048 179.9937 179.9986 -0.0029 -0.0088 179.9927 179.9949 -0.0037 0.1028 120.0106 -119.7988 -179.8829 -59.9751 60.2155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7856 LenP2D= 25350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.57D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00523 0.00609 0.00740 0.01301 0.01529 0.01656 0.01690 0.01766 0.01839 0.01873 0.01896 0.01912 0.02017 0.02034 0.02070 0.02085 0.02092 0.02105 0.02108 0.02120 0.02132 0.02136 0.02137 0.06753 0.06953 0.14835 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16057 0.19102 0.22004 0.22474 0.22570 0.23250 0.23487 0.23830 0.24574 0.24870 0.25000 0.25000 0.25177 0.25681 0.26282 0.29756 0.30258 0.31638 0.32649 0.32655 0.33128 0.34350 0.34481 0.34560 0.34740 0.35089 0.35090 0.35161 0.38757 0.40920 0.41265 0.41458 0.42420 0.43414 0.44309 0.44384 0.44795 0.44959 0.45643 0.45876 0.46030 0.46406 0.47786 0.96286 RFO step: Lambda=-5.67011138D-06. 1 2 3 0.00112481 0.00000175 0.00000000 0.00000269 0.00000215 0.00000215 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.50639 3.45446 3.48213 2.38285 2.65634 2.66492 1.92875 2.69786 2.66791 2.66564 2.68475 2.68146 2.66145 2.68175 2.07279 2.68228 2.83232 2.66365 2.07028 2.06759 2.66585 2.07378 2.67304 2.07120 2.66789 2.06892 2.90732 2.06772 2.08335 2.08338 1.77252 2.23123 2.02495 2.02700 2.13479 2.08116 2.06723 2.14784 2.04192 2.09342 2.13849 2.07676 2.06794 2.14149 2.03995 2.10174 2.12636 2.10456 2.05227 2.07729 2.05007 2.15582 2.11455 2.07870 2.08993 2.08752 2.12284 2.07282 2.11269 2.07592 2.09458 2.10632 2.08469 2.09218 2.09532 2.08683 2.10103 2.12228 2.13448 2.02643 2.08236 2.09259 2.10823 1.97121 1.86283 1.86276 1.92810 1.92802 1.90822 -0.00451 3.13804 0.00450 -3.13798 0.00380 -3.13783 -3.14095 0.00061 -0.00379 3.13775 3.14095 -0.00069 0.00119 -3.14138 -3.14037 0.00025 -3.14147 0.00000 0.00009 3.14157 3.14030 -0.00110 -0.00037 3.14142 -0.00118 3.14133 3.14046 -0.00021 3.14152 -0.00008 -0.00011 3.14146 -3.14037 0.00104 0.00036 -3.14142 -0.00030 3.14136 3.14141 -0.00012 0.00018 -3.14146 -3.14148 0.00007 0.00009 -3.14138 -3.14144 0.00028 0.00015 -3.14140 3.14155 0.00000 0.00030 -3.14143 -3.14128 0.00017 -0.00018 3.14140 -3.14158 0.00000 -0.00015 3.14146 3.14158 0.00001 0.00064 2.08551 -2.08409 -3.14109 -1.05621 1.05737 0.00061 -0.00037 0.00002 -0.00069 -0.00001 -0.00011 -0.00008 -0.00028 0.00013 -0.00023 -0.00032 0.00026 -0.00021 -0.00025 0.00000 0.00011 0.00011 0.00000 -0.00005 -0.00012 -0.00018 -0.00008 0.00005 -0.00010 -0.00007 0.00000 -0.00040 -0.00005 -0.00002 -0.00002 0.00018 -0.00019 0.00009 0.00010 0.00017 -0.00012 -0.00005 -0.00014 -0.00012 0.00026 0.00022 -0.00004 -0.00018 -0.00025 -0.00011 0.00036 -0.00007 0.00008 -0.00002 0.00001 0.00012 -0.00013 -0.00021 0.00012 0.00009 0.00006 -0.00008 0.00002 -0.00009 0.00013 -0.00005 -0.00020 0.00016 0.00004 0.00013 -0.00008 -0.00005 -0.00002 -0.00036 0.00038 -0.00003 0.00005 -0.00002 -0.00007 -0.00017 -0.00017 0.00026 0.00026 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00021 0.00023 0.00025 0.00027 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00127 0.00111 -0.00008 -0.00128 0.00109 0.00179 -0.00161 -0.00052 -0.00089 0.00014 -0.00007 -0.00025 -0.00047 0.00030 -0.00030 -0.00052 0.00062 -0.00018 -0.00052 0.00001 0.00052 0.00111 0.00019 -0.00012 -0.00037 -0.00023 -0.00015 0.00025 -0.00024 0.00007 0.00008 -0.00091 -0.00006 0.00001 0.00000 0.00087 -0.00080 0.00033 0.00047 0.00055 -0.00066 0.00011 -0.00049 -0.00023 0.00072 0.00072 -0.00032 -0.00041 -0.00085 -0.00026 0.00111 -0.00037 0.00039 -0.00002 0.00001 0.00014 -0.00015 -0.00094 0.00055 0.00038 0.00046 -0.00045 -0.00001 -0.00045 0.00080 -0.00034 -0.00078 0.00071 0.00006 0.00060 -0.00034 -0.00026 0.00005 -0.00166 0.00161 -0.00007 0.00035 -0.00028 -0.00039 -0.00094 -0.00088 0.00135 0.00135 -0.00066 -0.00028 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0.00055 -0.00042 0.00004 0.00068 -0.00072 -0.00104 0.00059 0.00045 0.00034 -0.00057 0.00023 -0.00027 0.00068 -0.00042 -0.00106 0.00094 0.00012 0.00072 -0.00052 -0.00020 -0.00013 -0.00160 0.00173 -0.00017 0.00028 -0.00011 -0.00070 -0.00222 -0.00214 0.00226 0.00226 0.00026 -0.00033 -0.00022 0.00031 0.00024 0.00023 0.00021 0.00005 0.00003 -0.00024 -0.00023 -0.00007 -0.00005 0.00011 0.00000 0.00013 0.00002 0.00005 0.00008 0.00003 0.00006 -0.00017 -0.00014 -0.00006 -0.00004 -0.00008 0.00000 -0.00010 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00011 0.00008 0.00003 0.00001 -0.00004 -0.00001 -0.00006 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00006 -0.00002 0.00009 0.00001 0.00005 0.00001 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00198 0.00137 -0.00017 -0.00189 0.00145 3.50975 3.45394 3.48338 2.38255 2.65615 2.66447 1.92858 2.69712 2.66820 2.66503 2.68392 2.68215 2.66081 2.68122 2.07280 2.68261 2.83227 2.66363 2.07011 2.06723 2.66541 2.07356 2.67320 2.07088 2.66771 2.06891 2.90566 2.06757 2.08322 2.08323 1.77304 2.23043 2.02532 2.02743 2.13568 2.08075 2.06675 2.14724 2.04125 2.09469 2.13967 2.07665 2.06687 2.14029 2.03930 2.10360 2.12623 2.10511 2.05185 2.07733 2.05075 2.15510 2.11352 2.07929 2.09038 2.08786 2.12227 2.07306 2.11242 2.07661 2.09416 2.10526 2.08563 2.09230 2.09604 2.08631 2.10084 2.12215 2.13287 2.02816 2.08219 2.09287 2.10812 1.97051 1.86061 1.86062 1.93037 1.93029 1.90848 -0.00483 3.13782 0.00481 -3.13774 0.00403 -3.13762 -3.14089 0.00064 -0.00404 3.13752 3.14089 -0.00074 0.00130 -3.14138 -3.14023 0.00027 -3.14142 0.00008 0.00012 -3.14156 3.14014 -0.00124 -0.00043 3.14138 -0.00126 3.14133 3.14036 -0.00023 3.14151 -0.00009 -0.00012 3.14147 -3.14026 0.00112 0.00039 -3.14142 -0.00034 3.14135 3.14134 -0.00016 0.00017 -3.14142 -3.14152 0.00007 0.00015 -3.14140 -3.14135 0.00029 0.00021 -3.14138 3.14158 -0.00001 0.00031 -3.14142 -3.14128 0.00017 -0.00020 3.14138 -3.14157 0.00000 -0.00015 3.14146 3.14158 0.00000 0.00038 2.08354 -2.08272 -3.14126 -1.05810 1.05882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000688 0.000141 0.006554 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.064730e-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 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 18 18 18 6 8 16 5 7 19 6 9 11 8 13 14 10 20 12 16 12 21 22 15 23 17 24 17 25 18 26 27 28 1.8555 1.828 1.8427 1.261 1.4057 1.4102 1.0206 1.4276 1.4118 1.4106 1.4207 1.419 1.4084 1.4191 1.0969 1.4194 1.4988 1.4095 1.0955 1.0941 1.4107 1.0974 1.4145 1.096 1.4118 1.0948 1.5385 1.0942 1.1025 1.1025 -DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-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 6 5 5 7 4 4 6 2 2 5 4 4 8 2 2 7 5 5 10 9 9 12 6 6 12 10 10 11 7 7 15 8 8 17 13 13 17 3 3 10 14 14 15 1 1 1 16 16 27 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 7 19 19 6 9 9 5 11 11 8 13 13 7 14 14 10 20 20 12 16 16 12 21 21 11 22 22 15 23 23 17 24 24 17 25 25 10 18 18 15 26 26 16 27 28 27 28 28 101.5578 127.8399 116.0213 116.1385 122.3147 119.2419 118.4434 123.0622 116.9936 119.9442 122.5262 118.9896 118.4842 122.6982 116.8807 120.4211 121.8316 120.5822 117.5863 119.02 117.4605 123.5196 121.1549 119.101 119.7441 119.606 121.63 118.7641 121.0481 118.9416 120.0104 120.6832 119.444 119.8728 120.053 119.5668 120.3802 121.5975 122.2965 116.106 119.3105 119.8966 120.7929 112.942 106.7325 106.7283 110.4721 110.4676 109.3328 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-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 = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 6 6 7 7 19 19 5 5 19 19 4 4 9 9 4 4 6 6 2 2 5 5 4 4 13 13 4 4 8 8 2 2 7 7 5 5 20 20 9 9 16 16 9 9 12 12 6 6 21 21 7 7 23 23 8 8 24 24 13 13 25 25 3 3 3 10 10 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 6 6 8 8 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 5 11 7 14 6 9 6 9 8 13 8 13 2 11 2 11 10 20 10 20 12 21 12 21 2 14 2 14 15 23 15 23 17 24 17 24 12 16 12 16 11 22 11 22 3 18 3 18 10 22 10 22 17 25 17 25 15 26 15 26 14 26 14 26 1 27 28 1 27 -0.2583 179.7964 0.2577 -179.7931 0.2176 -179.7843 -179.963 0.0351 -0.2174 179.7798 179.9634 -0.0394 0.0683 -179.9879 -179.9298 0.014 -179.9931 0.0003 0.005 -180.0016 179.926 -0.0629 -0.0211 179.99 -0.0675 179.985 179.9353 -0.0122 179.9961 -0.0046 -0.0066 179.9927 -179.9297 0.0593 0.0208 -179.9903 -0.0171 179.9865 179.9893 -0.0071 0.0101 -179.9924 -179.9937 0.0038 0.0052 -179.9876 -179.9911 0.0162 0.0088 -179.9887 179.9976 0.0001 0.0169 -179.9909 -179.9823 0.0099 -0.0103 179.9888 -179.9992 -0.0001 -0.0084 179.9925 179.9995 0.0004 0.0364 119.491 -119.4096 -179.9709 -60.5164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 265.67389999999983 AuxInfo=1/0/N:15,17,13,14,12,11,9,18,10,7,5,16,8,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s5;s9;s6;s10s11;s7;s8;s13;s3s10;s14s15;s1s16;s4;s9;s11;s12;s13;s14;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.576685 0.000000 2.830409 6.738569 0.000000 7.575026 3.126240 5.027482 0.000000 6.472553 2.775741 4.186154 1.411359 0.000000 6.854149 1.748997 5.009028 2.474228 1.409359 0.000000 8.919126 2.776615 6.429722 1.413308 2.508266 2.986480 0.000000 9.402935 1.750497 7.161362 2.471681 2.983015 2.761627 1.406190 0.000000 5.162818 4.067192 2.776722 2.422535 1.409651 2.429486 3.758176 4.386980 0.000000 4.103320 4.543794 2.371949 3.709790 2.435031 2.796457 4.939640 5.304776 1.400586 0.000000 6.096546 2.682891 4.793865 3.740328 2.433946 1.393327 4.378764 4.065249 2.802179 2.422206 0.000000 4.698602 4.000880 3.640933 4.224530 2.813729 2.421269 5.191968 5.178567 2.428728 1.399752 1.399809 0.000000 9.963522 4.073109 7.322955 2.424337 3.758788 4.393077 1.412676 2.433351 4.837931 6.131221 5.782760 6.530253 0.000000 10.790459 2.682439 8.550754 3.740992 4.377229 4.065076 2.433472 1.395127 5.778821 6.688935 5.280108 6.482971 2.809511 0.000000 11.276916 4.538376 8.682115 3.702056 4.929920 5.299047 2.425396 2.789561 6.121456 7.354131 6.681995 7.597020 1.394616 2.421285 0.000000 2.696176 6.045239 1.207799 4.891249 3.781912 4.297109 6.224064 6.734106 2.471451 1.501978 3.822558 2.550634 7.296058 8.126883 8.592245 0.000000 11.656589 3.997277 9.230753 4.219628 5.185092 5.174601 2.806847 2.417063 6.522089 7.599518 6.478878 7.584175 2.428938 1.398140 1.399301 8.962833 0.000000 1.769182 6.885050 2.386398 6.239362 5.002373 5.193753 7.504111 7.836198 3.833817 2.567656 4.346367 2.946586 8.662966 9.205847 9.912368 1.518381 10.160208 0.000000 7.503662 4.146008 4.787423 1.019770 2.086133 3.368077 2.089641 3.366802 2.570297 3.966364 4.519316 4.760378 2.572843 4.522210 3.962101 4.900833 4.758435 6.353830 0.000000 5.153544 4.958213 2.427078 2.660908 2.184743 3.430837 4.074199 4.976462 1.094135 2.153972 3.896113 3.411568 4.897862 6.330098 6.263823 2.632263 6.879893 4.139696 2.364416 0.000000 6.740523 2.803120 5.757693 4.632178 3.426085 2.162107 5.046336 4.448854 3.895076 3.409678 1.092923 2.158403 6.457229 5.484349 7.198107 4.705538 6.791567 4.971581 5.487390 4.988948 0.000000 4.343644 4.829299 4.003271 5.312195 3.901247 3.397630 6.255643 6.153697 3.422455 2.174265 2.147227 1.087719 7.606954 7.412085 8.647220 2.803684 8.569838 2.595093 5.833345 4.317658 2.461647 0.000000 9.853645 4.952050 7.105137 2.651127 4.062464 4.969909 2.177325 3.423881 4.887528 6.261227 6.320556 6.874951 1.087115 3.896582 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0.000000 2.365605 6.825560 3.114619 6.490082 5.200059 5.211413 7.682533 7.896612 4.172821 2.860976 4.238656 2.908005 8.894142 9.234752 10.093594 2.178891 10.251935 1.109536 6.698353 4.611644 4.729817 2.369823 9.008716 9.596732 11.027346 11.278518 1.795026 0.000000 1.1944710 0.1371959 0.1231590 -9.97655 -9.97150 -9.95842 -9.95808 -9.94861 -9.92705 -9.92664 -9.92368 -9.91983 -9.91939 -9.91784 -9.91445 -9.91037 -9.17023 -7.72065 -6.99629 -6.98170 -6.98153 -5.74361 -5.73757 -5.72984 -0.99379 -0.90247 -0.81422 -0.80709 -0.79776 -0.76563 -0.71631 -0.71387 -0.68057 -0.66414 -0.63495 -0.59928 -0.59595 -0.56470 -0.54148 -0.51938 -0.50397 -0.48379 -0.45636 -0.44756 -0.44083 -0.43915 -0.42873 -0.40719 -0.40462 -0.40381 -0.40112 -0.38530 -0.37458 -0.36221 -0.35994 -0.34559 -0.34406 -0.33380 -0.32477 -0.31824 -0.30669 -0.29268 -0.25643 -0.25281 -0.25125 -0.24975 -0.21787 -0.21531 -0.16628 -0.09657 -0.05811 -0.04891 -0.03496 0.00539 0.00587 0.00968 0.03439 0.05221 0.07837 0.09129 0.09533 0.10861 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0.000000 2.834664 6.164625 1.260950 4.921458 3.814214 4.337785 6.268476 6.827771 2.494388 1.498801 3.845745 2.571128 7.328422 8.235671 8.659323 0.000000 11.897746 4.118394 9.315990 4.259261 5.260638 5.290416 2.849582 2.453069 6.591963 7.720889 6.626732 7.728687 2.445005 1.414514 1.411788 9.065654 0.000000 1.855500 7.010926 2.455603 6.285692 5.051057 5.245344 7.570874 7.953808 3.870870 2.577341 4.375784 2.966240 8.719447 9.344743 10.008110 1.538488 10.293862 0.000000 7.659725 4.215577 4.790646 1.020649 2.067962 3.369995 2.073309 3.369514 2.562496 3.978846 4.524876 4.777374 2.568195 4.528120 3.975139 4.909302 4.778735 6.380205 0.000000 5.315463 5.050300 2.439643 2.671477 2.184498 3.443816 4.080786 5.018578 1.096873 2.158404 3.900747 3.426452 4.897295 6.376968 6.287112 2.642546 6.927071 4.168683 2.358400 0.000000 6.863585 2.853309 5.832059 4.643411 3.445220 2.166376 5.108037 4.552936 3.899760 3.438145 1.095544 2.172392 6.526269 5.631781 7.322998 4.738390 6.946469 5.011244 5.489976 4.996290 0.000000 4.443956 4.928174 4.090405 5.351784 3.946360 3.435012 6.331046 6.275233 3.451246 2.200157 2.160593 1.094124 7.681307 7.564576 8.769581 2.838727 8.724935 2.623065 5.857998 4.344647 2.479582 0.000000 9.975600 5.043328 7.060910 2.647611 4.052083 4.996537 2.173669 3.432811 4.864696 6.265609 6.353373 6.901270 1.097397 3.908154 2.177835 7.240401 3.439405 8.708483 2.331425 4.660673 7.147161 7.995372 0.000000 11.548875 2.864412 9.340635 4.646631 5.110252 4.547986 3.443975 2.168504 6.521120 7.334279 5.633186 6.944799 3.906780 1.096030 3.433578 8.805016 2.178650 9.793233 5.493759 7.169208 5.629540 7.792428 5.004166 0.000000 12.291693 5.759859 9.452377 4.607389 5.928717 6.443657 3.449239 3.919165 7.023618 8.349863 7.852921 8.708872 2.170931 3.436277 1.094824 9.493226 2.180637 10.890365 4.661766 7.018021 8.404720 9.780260 2.499806 4.345368 0.000000 12.975441 4.955476 10.409563 5.353449 6.335212 6.281433 3.943725 3.440853 7.678407 8.785440 7.578133 8.733916 3.441488 2.177384 2.184499 10.145757 1.094188 11.353224 5.855937 8.020934 7.808508 9.704869 4.350079 2.505805 2.525639 0.000000 2.415820 6.943079 3.167854 6.522545 5.237512 5.255513 7.740631 8.009059 4.193596 2.860914 4.265427 2.922610 8.941566 9.372088 10.183990 2.183760 10.382869 1.102462 6.709235 4.622325 4.771879 2.398956 9.005015 9.751243 11.099422 11.420601 0.000000 2.415771 6.943127 3.167383 6.522611 5.237761 5.256037 7.741717 8.010400 4.193754 2.861343 4.266375 2.923684 8.943181 9.374154 10.186184 2.183715 10.385278 1.102477 6.708989 4.622218 4.773022 2.400566 9.006448 9.753431 11.101821 11.423347 1.798785 0.000000 1.1351487 0.1326457 0.1188585 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= 202 202 202 202 202 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 7817 LenP2D= 25093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1526.19298942145 -1525.90885658244 0.284132839013 -1526.26760802761 -0.358751445166 -1526.40248038378 -0.134872356175 -1526.51243807665 -0.109957692865 -1526.52567777780 -0.013239701154 -1526.52997153522 -0.004293757416 -1526.53066829827 -0.000696763056 -1526.53075730476 -0.000089006485 -1526.53077121665 -0.000013911893 -1526.53077251230 -0.000001295654 -1526.53096266206 -0.000190149752 -1526.53096288715 -0.000000225097 -1526.53096270867 0.000000178479 -1526.53096306729 -0.000000358615 -1526.53096307272 -0.000000005431 -1526.53096307315 -0.000000000432 -1526.53096307328 -0.000000000126 -1526.53096307326 0.000000000023 -1526.53096307 19 1.521905901428e+03 -6.382961664815e+03 1.940497600929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52443770e+00 6.69733589e-01 5.47614592e-03 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 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.036687133 -0.015420298 0.000060242 0.006364450 0.047437119 -0.000155185 -0.005452240 -0.078449290 -0.000323539 0.000770102 0.010760484 0.000003559 -0.003534460 -0.022505183 -0.000021253 -0.008626869 -0.008403719 0.000029747 -0.006949721 -0.017448108 -0.000028298 0.009884286 -0.016058155 0.000070703 0.011718131 -0.000677811 -0.000006363 -0.015940761 -0.008181739 -0.000006616 -0.009121466 0.007124561 0.000009911 -0.003157434 0.009733496 0.000024143 -0.003825785 0.003989197 -0.000004403 0.005294653 0.004268834 0.000025858 0.011079335 -0.008236291 0.000029253 0.019630077 0.069981672 0.000245493 0.010979957 0.000831500 0.000028801 0.013697071 0.025940670 0.000040871 0.000051978 0.000782207 -0.000000670 -0.000676636 -0.001010732 0.000000857 0.001792558 0.001241193 -0.000003508 -0.003255474 0.002557296 0.000001391 -0.003489231 -0.005340858 -0.000005420 -0.000687095 0.002462787 -0.000004340 0.002174891 -0.002167679 0.000006789 0.004378005 0.001253311 0.000012653 0.001790390 -0.002221807 -0.003220351 0.001798420 -0.002242659 0.003189675 0.078449290 0.015006040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1526.54759299718 -1526.54763860661 -0.000045609431 -1526.54761579581 0.000022810797 -1526.54765839260 -0.000042596782 -1526.54766093754 -0.000002544947 -1526.54766101089 -0.000000073347 -1526.54766105651 -0.000000045618 -1526.54766105915 -0.000000002643 -1526.54766105937 -0.000000000216 -1526.54766105945 -0.000000000078 -1526.54766105946 -0.000000000015 -1526.54766106 11 1.520874558647e+03 -6.332980589287e+03 1.916098496201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.690653 -88.120880 -18.766039 -14.053290 -10.004578 -9.982845 -9.977239 -9.967481 -9.966680 -9.957069 -9.937125 -9.932954 -9.931416 -9.926114 -9.925208 -9.923878 -9.921399 -9.916993 -9.169270 -7.722359 -6.995715 -6.980904 -6.980860 -5.745535 -5.740431 -5.731570 -0.962682 -0.903868 -0.809185 -0.796167 -0.777344 -0.753746 -0.717541 -0.709190 -0.679083 -0.666191 -0.636938 -0.598417 -0.594739 -0.564921 -0.546195 -0.518434 -0.502634 -0.482155 -0.454803 -0.445012 -0.440470 -0.435169 -0.424677 -0.406733 -0.403661 -0.402802 -0.398379 -0.381119 -0.372234 -0.358387 -0.358038 -0.345091 -0.336188 -0.334266 -0.327398 -0.314912 -0.308295 -0.287269 -0.255818 -0.253638 -0.251959 -0.250326 -0.217289 -0.217271 -0.172627 -0.106935 -0.062502 -0.053181 -0.040427 -0.026821 -0.018049 -0.003205 0.009172 0.042840 0.075573 0.082782 0.092487 0.101060 0.101853 0.120412 0.123789 0.133121 0.136503 0.144454 0.151968 0.163128 0.164252 0.176548 0.197624 0.200900 0.211323 0.221639 0.228110 0.238906 0.246576 0.254331 0.260255 0.261863 0.275780 0.278446 0.283904 0.299163 0.300871 0.306947 0.310456 0.311810 0.320268 0.320661 0.340309 0.347987 0.351477 0.358136 0.364644 0.367086 0.372526 0.382659 0.384100 0.392211 0.396758 0.400481 0.407348 0.409452 0.422219 0.426555 0.432971 0.448241 0.461890 0.463477 0.469050 0.469205 0.483706 0.519940 0.523764 0.555722 0.563964 0.568580 0.585017 0.591985 0.603504 0.609737 0.621673 0.629434 0.645113 0.654610 0.665400 0.680674 0.692464 0.693259 0.731639 0.739819 0.761782 0.784261 0.808752 0.818653 0.832525 0.860724 0.884547 0.898733 0.914058 0.925782 0.938111 0.941949 0.953088 0.972755 1.005463 1.021150 1.038486 1.043457 1.056720 1.059519 1.073359 1.106235 1.127995 1.156977 1.165541 1.177495 1.206840 1.270622 1.292299 1.332963 1.426167 1.462127 1.472153 1.656110 5.097528 5.138105 5.276450 5.899180 5.913297 5.921857 7.514808 8.720023 22.257148 22.298323 22.489389 22.530385 22.552387 22.559241 22.566047 22.602917 22.642509 22.654424 22.668595 22.712822 22.761618 22.770367 31.510431 41.530398 191.789806 217.602218 137.017081 121.095825 29.117049 22.045089 15.955892 15.955327 15.955895 15.954280 15.955735 15.954342 15.953816 15.954335 15.954488 15.953083 15.954946 15.954747 15.956154 15.956132 21.398457 18.392252 20.478907 20.498180 20.498339 17.451775 17.460077 17.472897 2.621991 1.842075 1.557293 1.665717 2.409047 1.821229 1.697542 1.700266 1.724927 1.974357 2.067619 1.638603 1.454516 1.601568 1.689277 1.457832 1.343777 1.632405 1.389795 1.501072 1.379874 1.025225 1.497986 1.519685 1.296445 1.355991 1.075521 1.951250 1.754584 1.904291 1.112012 1.636367 1.451656 1.454936 1.698312 1.321372 1.781920 1.389359 1.740042 2.406938 1.404463 1.631236 1.722105 2.109798 1.729904 1.794448 1.469424 1.430767 1.609730 2.539398 2.005524 1.849403 2.541057 1.308434 1.248278 1.787554 1.199511 1.880712 1.500566 1.197222 1.318962 1.422498 1.253490 1.536971 1.523319 1.911047 1.484803 1.671106 1.531742 1.108993 1.250867 1.442347 1.239753 1.915841 1.284516 1.584206 1.258621 1.413533 1.238854 1.586830 1.729845 1.584034 1.326125 1.362289 1.479064 1.851529 1.369520 1.818037 1.804828 1.421007 2.361153 1.748375 1.948525 1.537662 1.990610 1.723482 1.561340 2.080280 1.504578 1.897759 2.337641 2.318409 2.261544 1.509431 2.344542 2.696793 2.232343 1.499788 1.542783 2.283488 2.649198 2.502136 1.555900 2.406024 2.111395 2.409301 2.778720 2.517664 3.381165 3.121670 2.759617 2.748937 2.181622 2.257809 2.574672 2.395930 3.100143 2.468599 2.665550 2.353474 2.418063 2.775974 2.810470 2.748461 2.602292 2.804626 2.720170 2.920518 2.890879 2.712727 2.866146 2.880033 3.005684 3.073506 3.121775 2.909386 3.020996 2.985296 3.036920 2.569310 3.200665 2.992178 2.659452 2.697418 2.748498 2.852614 2.880746 2.685952 2.734060 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0.08648 0.09750 -0.20467 -0.26698 0.01100 0.16716 -0.42002 0.17945 -0.17313 -0.00623 0.16302 -0.23419 -0.12463 0.07319 -0.05385 0.36147 -0.35282 -0.33014 -0.05662 -0.00835 0.43721 -0.60839 -0.13698 -0.11559 0.76908 -0.07964 -0.06293 1.11804 0.09024 1.00959 -0.07538 -0.34462 -0.10542 -0.11482 0.19594 -0.04553 -0.22469 -0.21874 0.04555 2.24150 0.12320 -0.20634 0.15046 -0.58686 -0.09212 0.38761 0.27260 -0.32447 -0.50309 -0.14841 -0.07319 0.04112 0.03433 -0.06323 0.00660 -0.00702 0.03489 -0.16968 -0.00472 -0.05490 -0.02424 -0.00587 -0.06624 0.04470 -0.04794 -0.00350 0.01275 -0.13074 -0.01254 0.02863 0.01358 -0.00178 -0.01291 0.00099 0.00430 0.00608 0.00314 -0.01386 -0.00478 -0.00044 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 0.74384 1.22403 0.97428 1.01151 1.08732 0.92288 1.78599 1.79785 1.80341 0.22895 0.22792 0.22771 0.70680 0.85880 0.92708 0.64956 0.85900 0.98312 0.74106 1.22731 0.97848 1.00625 1.08647 0.86556 1.78869 1.79562 1.81086 0.21187 0.21122 0.20908 0.58175 0.66592 0.85686 0.28162 0.52799 0.92213 1.13256 0.85912 0.97981 0.86679 1.34921 1.05811 0.95109 0.44330 0.20775 0.34944 1.15902 0.83125 0.80974 0.76821 0.95446 0.97853 1.21130 0.09740 0.21861 0.48763 1.17433 0.81396 0.76201 0.28344 0.88422 0.88996 0.81425 -0.15217 -0.26437 0.18236 1.17437 0.81390 0.73875 0.69498 0.86435 0.90528 0.81781 0.06050 0.02447 0.27185 1.17434 0.81403 0.76370 0.28274 0.83517 0.93246 0.81753 -0.04618 -0.32679 0.17995 1.17434 0.81395 0.73622 0.67460 0.89916 0.85144 0.84660 0.06943 -0.03173 0.27705 1.17429 0.81399 0.74260 0.60070 0.90048 0.95102 0.78490 0.12757 0.23952 0.23562 1.17435 0.81391 0.75265 0.45400 0.89715 0.91610 0.79615 -0.10505 -0.28281 0.23323 1.17434 0.81405 0.74897 0.54921 0.90419 0.94353 0.77767 -0.02240 0.16809 0.22985 1.17435 0.81403 0.74836 0.57491 0.93011 0.91990 0.76928 0.13239 0.06064 0.25345 1.17432 0.81413 0.74647 0.54335 0.91489 0.91456 0.80366 0.07216 0.16338 0.26521 1.17437 0.81409 0.75195 0.54301 0.90006 0.94633 0.77209 -0.01841 0.16072 0.23266 1.17441 0.81417 0.75662 0.51760 0.91894 0.93063 0.75541 0.03998 0.06170 0.24153 1.17461 0.81381 0.78967 0.32613 0.92126 0.86448 0.67839 0.00809 0.06363 0.17649 1.17439 0.81420 0.75290 0.52407 0.93471 0.90382 0.77381 0.14768 -0.02066 0.24896 1.17436 0.81405 0.72231 0.85982 0.76194 0.89157 0.97184 0.09654 0.18302 0.23991 0.49605 0.19134 0.50759 0.21609 0.51361 0.24347 0.51708 0.24205 0.51464 0.25716 0.51388 0.24578 0.51512 0.25196 0.51481 0.24985 0.50524 0.21683 0.50523 0.21680 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 Cl S O N C C C C C C C C C C C C C C H H H H H H H H H H -0.020035 0.231258 -0.197182 -0.516146 0.612003 -0.366269 0.573052 -0.311056 -0.570685 0.350331 -0.287498 -0.377410 -0.412118 -0.276857 -0.211001 0.183425 -0.253887 -0.715355 0.312605 0.276325 0.242922 0.240868 0.228198 0.240344 0.232919 0.235340 0.277929 0.277978 0.00000 1.68653559e+00 7.47051634e-01 1.45742485e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2867 1.8988 0.0037 4.6885 -129.5950 -110.6673 -123.7503 -21.2499 0.0255 0.0032 -8.2575 10.6702 -2.4128 -21.2499 0.0255 0.0032 339.3626 -31.2015 0.4688 66.2039 66.5176 0.4192 14.1659 -12.7197 0.1673 0.0449 -10103.4405 -1206.8966 -143.1174 -492.7789 -0.6141 -251.1958 0.4653 -2.1275 0.5234 -1788.0914 -1692.5418 -257.4828 -0.1331 -0.6100 -41.2824 0 -1526.5476611 5.738E-9 2.82E-4 -6.1392161,7.9330657,-1.7938497,-15.7987757,0.0189892,0.0023564 C01 [X(C14H10Cl1N1O1S1)] 1.6865356 0.7470516 0.0014574 @ -0.000539245 -0.000283037 0.000002581 -0.000390567 -0.000261954 -0.000008730 -0.000091742 0.000695212 0.000001634 0.000009429 -0.000424556 -0.000007636 0.000478783 0.000553938 0.000004755 -0.000295762 -0.000118507 0.000003978 -0.000569924 0.000808632 0.000001947 0.000618531 -0.000645708 0.000004541 -0.000225556 0.000027463 0.000000026 0.000375221 -0.000423543 -0.000001881 0.000322538 0.000248268 0.000001298 -0.000003762 0.000106389 -0.000003280 0.000246840 -0.000313196 0.000002132 -0.000292207 0.000451425 0.000000523 -0.000238348 0.000152903 -0.000000709 -0.000364709 -0.000227691 -0.000001847 0.000073777 -0.000114551 -0.000001070 0.001244016 -0.000063766 -0.000007515 0.000011427 0.000083382 -0.000001286 -0.000048862 0.000009693 0.000002028 -0.000024997 -0.000050451 0.000001933 0.000066180 -0.000118608 -0.000000043 0.000107758 0.000052049 0.000000187 0.000026794 -0.000110002 0.000000756 -0.000008122 -0.000008554 -0.000000224 -0.000036716 -0.000044706 -0.000000150 -0.000228441 0.000009392 -0.000028288 -0.000222333 0.000010085 0.000034339 265.67389999999983 AuxInfo=1/0/N:15,17,13,14,12,11,9,18,10,7,5,16,8,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s5;s9;s6;s10s11;s7;s8;s13;s3s10;s14s15;s1s16;s4;s9;s11;s12;s13;s14;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000219181 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.67389999999983 0 1 AuxInfo=1/0/N:15,17,13,14,12,11,9,18,10,7,5,16,8,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s5;s9;s6;s10s11;s7;s8;s13;s3s10;s14s15;s1s16;s4;s9;s11;s12;s13;s14;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23993.inp" -scrdir="/scratch/" chk=000219181-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 000219181 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 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001215 0.000286 0.016438 0.004656 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.640561e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1369.4598042158 216 496 216 71 71 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 28 28 28 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 0 265.67389999999983 AuxInfo=1/0/N:15,17,13,14,12,11,9,18,10,7,5,16,8,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s5;s9;s6;s10s11;s7;s8;s13;s3s10;s14s15;s1s16;s4;s9;s11;s12;s13;s14;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.810410 0.000000 3.005055 6.884312 0.000000 7.747389 3.194930 5.061787 0.000000 6.640478 2.868334 4.231714 1.405675 0.000000 7.014904 1.828021 5.076921 2.481862 1.427645 0.000000 9.102606 2.870936 6.467669 1.410216 2.529180 3.035380 0.000000 9.631239 1.842665 7.254888 2.482264 3.037704 2.843738 1.420709 0.000000 5.326582 4.157557 2.819972 2.430629 1.411795 2.439528 3.777022 4.442425 0.000000 4.226658 4.666484 2.411812 3.744442 2.473959 2.840681 4.997447 5.409421 1.419123 0.000000 6.221504 2.769883 4.856877 3.757944 2.457313 1.410598 4.443483 4.174735 2.804241 2.445066 0.000000 4.813237 4.105623 3.709274 4.257849 2.852614 2.456402 5.260953 5.293360 2.446006 1.419402 1.409544 0.000000 10.136060 4.170593 7.336931 2.437582 3.780416 4.446932 1.418969 2.440237 4.853523 6.181635 5.850885 6.597706 0.000000 11.035661 2.779509 8.651667 3.760455 4.444007 4.169306 2.455249 1.408377 5.845012 6.811255 5.422136 6.624654 2.810762 0.000000 11.482450 4.665097 8.724863 3.738043 4.986643 5.396279 2.463412 2.824395 6.168167 7.443562 6.801058 7.710614 1.410707 2.439102 0.000000 2.834665 6.164625 1.260951 4.921458 3.814213 4.337785 6.268476 6.827771 2.494388 1.498801 3.845744 2.571128 7.328423 8.235671 8.659324 0.000000 11.897746 4.118393 9.315991 4.259262 5.260638 5.290416 2.849581 2.453069 6.591963 7.720890 6.626733 7.728688 2.445005 1.414514 1.411788 9.065654 0.000000 1.855500 7.010927 2.455603 6.285692 5.051057 5.245345 7.570874 7.953808 3.870871 2.577341 4.375784 2.966241 8.719448 9.344743 10.008111 1.538488 10.293862 0.000000 7.659726 4.215577 4.790647 1.020649 2.067962 3.369996 2.073309 3.369514 2.562496 3.978846 4.524876 4.777374 2.568195 4.528120 3.975139 4.909302 4.778735 6.380206 0.000000 5.315463 5.050300 2.439643 2.671477 2.184497 3.443816 4.080786 5.018578 1.096873 2.158403 3.900747 3.426452 4.897295 6.376968 6.287112 2.642546 6.927071 4.168683 2.358401 0.000000 6.863585 2.853309 5.832059 4.643411 3.445220 2.166376 5.108037 4.552936 3.899760 3.438145 1.095544 2.172392 6.526270 5.631782 7.322999 4.738390 6.946469 5.011244 5.489977 4.996290 0.000000 4.443957 4.928174 4.090405 5.351783 3.946359 3.435011 6.331046 6.275232 3.451246 2.200157 2.160592 1.094123 7.681307 7.564576 8.769581 2.838727 8.724935 2.623065 5.857998 4.344647 2.479582 0.000000 9.975600 5.043327 7.060910 2.647611 4.052082 4.996537 2.173669 3.432810 4.864695 6.265609 6.353373 6.901270 1.097397 3.908154 2.177835 7.240400 3.439405 8.708483 2.331425 4.660672 7.147161 7.995372 0.000000 11.548876 2.864412 9.340636 4.646632 5.110253 4.547987 3.443975 2.168505 6.521120 7.334280 5.633187 6.944800 3.906781 1.096031 3.433579 8.805016 2.178651 9.793234 5.493759 7.169208 5.629540 7.792428 5.004167 0.000000 12.291694 5.759859 9.452377 4.607390 5.928718 6.443658 3.449239 3.919166 7.023618 8.349863 7.852922 8.708872 2.170931 3.436277 1.094824 9.493226 2.180636 10.890365 4.661766 7.018022 8.404721 9.780260 2.499807 4.345369 0.000000 12.975441 4.955476 10.409564 5.353450 6.335213 6.281433 3.943725 3.440853 7.678407 8.785441 7.578133 8.733917 3.441488 2.177384 2.184499 10.145757 1.094188 11.353225 5.855937 8.020935 7.808508 9.704869 4.350079 2.505805 2.525640 0.000000 2.415820 6.943079 3.167854 6.522544 5.237512 5.255513 7.740631 8.009058 4.193596 2.860913 4.265426 2.922610 8.941566 9.372088 10.183990 2.183760 10.382869 1.102461 6.709235 4.622324 4.771879 2.398956 9.005014 9.751243 11.099422 11.420601 0.000000 2.415771 6.943128 3.167384 6.522611 5.237761 5.256037 7.741717 8.010401 4.193755 2.861344 4.266375 2.923685 8.943182 9.374154 10.186185 2.183715 10.385279 1.102477 6.708989 4.622218 4.773022 2.400567 9.006448 9.753432 11.101822 11.423347 1.798785 0.000000 C14H10ClNOS 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 0 265.67389999999983 AuxInfo=1/0/N:15,17,13,14,12,11,9,18,10,7,5,16,8,6,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1/rA:28ClSO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s5;s4;s2s7;s5;s9;s6;s10s11;s7;s8;s13;s3s10;s14s15;s1s16;s4;s9;s11;s12;s13;s14;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1351487 0.1326457 0.1188585 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= 9316 NPrTT= 46766 LenC2= 7817 LenP2D= 25093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.98D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 201 201 201 201 201 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1526.21999426500 -1525.42540506926 0.794589195738 -1526.15440824050 -0.729003171234 -1526.51566390493 -0.361255664427 -1526.51927090374 -0.003606998811 -1526.54475835953 -0.025487455790 -1526.54663260200 -0.001874242475 -1526.54722840033 -0.000595798332 -1526.54736049649 -0.000132096156 -1526.54739368516 -0.000033188675 -1526.54740128604 -0.000007600874 -1526.54764679998 -0.000245513940 -1526.54764552574 0.000001274238 -1526.54764725556 -0.000001729823 -1526.54764721140 0.000000044161 -1526.54764732355 -0.000000112148 -1526.54764732859 -0.000000005045 -1526.54764732871 -0.000000000120 -1526.54764732882 -0.000000000101 -1526.54764732883 -0.000000000013 -1526.54764733 20 1.520874602762e+03 -6.332980438801e+03 1.916098384495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752396. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.18D-14 1.15D-09 XBig12= 1.20D+03 1.61D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.18D-14 1.15D-09 XBig12= 1.89D+02 3.33D+00. 84 vectors produced by pass 2 Test12= 1.18D-14 1.15D-09 XBig12= 1.47D+00 1.95D-01. 84 vectors produced by pass 3 Test12= 1.18D-14 1.15D-09 XBig12= 1.33D-03 3.83D-03. 78 vectors produced by pass 4 Test12= 1.18D-14 1.15D-09 XBig12= 3.84D-07 5.11D-05. 19 vectors produced by pass 5 Test12= 1.18D-14 1.15D-09 XBig12= 4.50D-11 8.77D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.15D-09 XBig12= 5.66D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 435 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.840 -1.202 189.569 0.087 0.043 71.948 691.713 48.606 469.239 0.203 0.168 108.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1733.100S 2017-11-28T07:55:04.000+01:00 -100.69066 -88.12089 -18.76604 -14.05329 -10.00458 -9.98284 -9.97724 -9.96748 -9.96668 -9.95707 -9.93713 -9.93295 -9.93142 -9.92611 -9.92520 -9.92387 -9.92139 -9.91699 -9.16927 -7.72236 -6.99572 -6.98091 -6.98086 -5.74554 -5.74044 -5.73158 -0.96268 -0.90387 -0.80918 -0.79616 -0.77734 -0.75375 -0.71754 -0.70919 -0.67908 -0.66619 -0.63694 -0.59842 -0.59474 -0.56492 -0.54619 -0.51843 -0.50263 -0.48215 -0.45480 -0.44501 -0.44047 -0.43517 -0.42468 -0.40673 -0.40366 -0.40280 -0.39838 -0.38112 -0.37223 -0.35839 -0.35804 -0.34509 -0.33619 -0.33427 -0.32740 -0.31491 -0.30829 -0.28727 -0.25582 -0.25364 -0.25196 -0.25033 -0.21729 -0.21727 -0.17263 -0.10693 -0.06250 -0.05318 -0.04042 -0.02682 -0.01805 -0.00321 0.00918 0.04284 0.07557 0.08278 0.09249 0.10106 0.10186 0.12041 0.12379 0.13312 0.13650 0.14446 0.15197 0.16313 0.16425 0.17655 0.19763 0.20090 0.21133 0.22164 0.22812 0.23890 0.24657 0.25433 0.26029 0.26187 0.27579 0.27846 0.28390 0.29917 0.30089 0.30695 0.31045 0.31181 0.32026 0.32067 0.34031 0.34799 0.35148 0.35813 0.36464 0.36710 0.37252 0.38278 0.38410 0.39222 0.39675 0.40049 0.40737 0.40947 0.42222 0.42655 0.43296 0.44824 0.46190 0.46346 0.46907 0.46921 0.48370 0.51993 0.52378 0.55573 0.56397 0.56858 0.58500 0.59198 0.60350 0.60974 0.62169 0.62943 0.64510 0.65460 0.66539 0.68069 0.69247 0.69326 0.73166 0.73981 0.76176 0.78426 0.80875 0.81865 0.83253 0.86072 0.88455 0.89873 0.91406 0.92580 0.93811 0.94195 0.95310 0.97277 1.00547 1.02115 1.03848 1.04347 1.05673 1.05952 1.07335 1.10624 1.12799 1.15696 1.16555 1.17749 1.20684 1.27062 1.29230 1.33297 1.42617 1.46214 1.47215 1.65611 5.09752 5.13809 5.27644 5.89921 5.91334 5.92186 7.51480 8.72003 22.25715 22.29833 22.48939 22.53039 22.55239 22.55924 22.56605 22.60292 22.64251 22.65443 22.66859 22.71282 22.76162 22.77037 31.51043 41.53040 191.78980 217.60222 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 Cl S O N C C C C C C C C C C C C C C H H H H H H H H H H -0.020043 0.231317 -0.197185 -0.516210 0.612142 -0.366288 0.573184 -0.311228 -0.570606 0.349953 -0.287496 -0.377207 -0.412113 -0.276881 -0.210993 0.183493 -0.253906 -0.715356 0.312617 0.276301 0.242928 0.240862 0.228199 0.240340 0.232908 0.235346 0.277937 0.277986 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 Cl S O N C C C C C C C C C C C C C C -0.020043 0.231317 -0.197185 -0.203593 0.612142 -0.366288 0.573184 -0.311228 -0.294305 0.349953 -0.044568 -0.136345 -0.183914 -0.036541 0.021916 0.183493 -0.018560 -0.159433 0.00000 1.71727084e+00 6.73561170e-01 1.37476475e-03 3.74839832e+02 -1.20245516e+00 1.89568561e+02 8.65432545e-02 4.30715773e-02 7.19480254e+01 -21.1807 -2.3936 -0.0020 0.0005 0.0011 3.7438 9.2147 34.5238 62.2020 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 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 -21.0258 34.4477 62.1522 79.9236 81.8194 131.5608 192.0152 197.7077 203.0694 252.0878 257.7528 270.8578 351.0599 372.5842 424.7319 436.8016 438.7064 462.9834 501.4913 504.7643 523.9459 561.6014 595.7895 631.9866 651.6360 660.0679 664.7620 713.2952 727.0352 744.2127 752.1323 755.2983 801.0542 837.8278 848.9181 900.4454 912.8753 928.2174 930.6341 946.2398 969.4065 1022.3549 1031.9220 1052.5336 1055.9856 1127.3613 1150.8410 1158.2899 1173.6532 1182.9960 1241.2907 1253.1748 1281.8101 1287.1699 1298.3430 1364.0582 1397.8504 1402.3525 1418.7164 1426.7917 1485.1510 1487.3655 1517.8359 1565.8386 1588.0766 1594.6570 1603.6466 1621.4482 3033.1757 3107.0852 3117.8859 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