Gaussian 09 GINC-KIMIK2027 CBGUSER 000209805 EM64L-G09RevD.01 11-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 138.124 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14SOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23371.inp" -scrdir="/scratch/" chk=000209805.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 000209805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 5 6 7 7 7 8 6 8 9 14 9 5 8 6 7 9 10 11 12 13 1.7278 1.7568 1.3849 0.9943 1.2094 1.4121 1.3199 1.386 1.4742 1.4415 1.1047 1.1047 1.1024 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 5 4 4 6 1 1 5 5 5 5 10 10 11 1 1 4 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 14 8 6 7 7 5 9 9 10 11 12 11 12 12 4 13 13 3 6 6 89.9258 112.4739 112.1588 113.471 119.8171 126.7119 110.9052 119.6068 129.488 111.3566 111.3558 112.6332 105.7777 107.6921 107.6898 113.5392 122.1561 124.3047 119.817 108.7338 131.4492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 14 14 8 8 5 5 4 4 7 7 4 4 4 6 6 6 1 1 5 5 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 9 9 5 5 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 9 5 9 4 13 3 6 6 7 1 13 1 9 1 9 10 11 12 10 11 12 2 3 2 3 -0.0035 179.9961 0.0054 179.9958 0.0002 -179.9993 0.0029 -179.9986 -0.0057 -179.9958 0.0012 -179.9984 -179.9971 0.0033 121.134 -121.0672 0.0316 -58.8678 58.931 -179.9702 0.0117 -179.9877 -179.9888 0.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69 100 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2248 LenP2D= 8042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.47D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 69 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01108 0.01483 0.01540 0.01650 0.01694 0.01789 0.01889 0.01891 0.02084 0.07461 0.07563 0.13406 0.16000 0.16002 0.16057 0.16444 0.19994 0.24857 0.25000 0.25292 0.25645 0.26944 0.29447 0.30779 0.33167 0.33230 0.33514 0.35114 0.35373 0.39475 0.44427 0.47061 0.47880 0.49392 0.58099 0.91576 RFO step: Lambda=-7.55005992D-06. 1 2 3 0.00132229 0.00000169 0.00000000 0.00000110 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.41783 3.41759 2.65948 1.88044 2.37649 2.65417 2.50720 2.65619 2.84129 2.76317 2.08604 2.08606 2.08036 2.06019 1.51057 1.90107 1.95475 1.99419 2.08056 2.20844 1.94217 2.13811 2.20290 1.94108 1.94106 1.90232 1.84836 1.91531 1.91523 2.02309 2.09618 2.16391 2.13188 1.95253 2.19877 0.00013 -3.14153 -0.00018 -3.14159 0.00002 3.14159 -0.00006 3.14151 0.00017 3.14158 -0.00008 3.14159 3.14154 0.00002 2.11443 -2.11322 0.00055 -1.02720 1.02834 -3.14107 0.00008 -3.14154 -3.14159 -0.00003 -0.00011 0.00009 -0.00109 -0.00027 -0.00001 0.00043 -0.00075 -0.00073 -0.00001 -0.00040 0.00011 0.00011 -0.00018 -0.00002 0.00018 0.00026 0.00047 -0.00022 0.00024 -0.00003 0.00001 -0.00051 0.00050 0.00004 0.00004 0.00025 -0.00005 -0.00014 -0.00014 -0.00044 -0.00005 0.00049 -0.00025 0.00020 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00088 0.00082 -0.00048 0.00019 0.00044 -0.00035 -0.00046 -0.00011 0.00031 -0.00060 -0.00008 -0.00008 -0.00004 -0.00005 -0.00054 -0.00015 0.00002 0.00014 -0.00040 0.00026 0.00007 -0.00030 0.00022 -0.00030 -0.00030 -0.00023 0.00006 0.00040 0.00040 0.00030 -0.00057 0.00027 -0.00047 0.00066 -0.00019 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00016 -0.00016 0.00000 0.00016 -0.00016 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00047 -0.00221 -0.00064 0.00011 0.00104 -0.00118 -0.00151 0.00008 -0.00085 0.00036 0.00036 -0.00060 -0.00003 0.00081 0.00154 0.00197 -0.00096 0.00111 -0.00015 0.00009 -0.00196 0.00187 0.00028 0.00028 0.00156 -0.00047 -0.00088 -0.00088 -0.00192 -0.00082 0.00274 -0.00085 0.00091 -0.00006 -0.00043 -0.00026 0.00057 0.00000 -0.00005 0.00005 0.00018 0.00024 -0.00054 0.00005 0.00025 0.00007 0.00019 0.00001 0.00009 -0.00014 -0.00003 0.00015 -0.00008 0.00003 -0.00019 -0.00009 0.00001 0.00011 0.00080 0.00129 -0.00269 -0.00044 0.00055 0.00069 -0.00163 -0.00162 0.00039 -0.00145 0.00028 0.00028 -0.00063 -0.00007 0.00028 0.00139 0.00199 -0.00082 0.00071 0.00011 0.00016 -0.00226 0.00210 -0.00002 -0.00003 0.00133 -0.00041 -0.00047 -0.00047 -0.00162 -0.00139 0.00301 -0.00132 0.00157 -0.00025 -0.00042 -0.00025 0.00055 0.00000 -0.00005 0.00005 0.00017 0.00023 -0.00052 0.00005 0.00024 0.00006 0.00018 0.00000 0.00025 -0.00030 -0.00003 0.00031 -0.00024 0.00003 -0.00019 -0.00009 0.00000 0.00010 3.41863 3.41888 2.65679 1.88000 2.37704 2.65486 2.50557 2.65457 2.84169 2.76172 2.08632 2.08633 2.07973 2.06012 1.51085 1.90246 1.95674 1.99338 2.08127 2.20854 1.94234 2.13585 2.20500 1.94106 1.94103 1.90365 1.84795 1.91483 1.91475 2.02147 2.09479 2.16692 2.13057 1.95410 2.19852 -0.00028 3.14141 0.00037 3.14159 -0.00003 -3.14155 0.00012 -3.14145 -0.00035 -3.14156 0.00016 -3.14154 -3.14146 0.00003 2.11467 -2.11352 0.00052 -1.02689 1.02811 -3.14104 -0.00011 3.14155 -3.14159 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001092 0.000272 0.004523 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.917900e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 4 5 5 6 7 7 7 8 6 8 9 14 9 5 8 6 7 9 10 11 12 13 1.8086 1.8085 1.4073 0.9951 1.2576 1.4045 1.3268 1.4056 1.5035 1.4622 1.1039 1.1039 1.1009 1.0902 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 6 9 5 4 4 6 1 1 5 5 5 5 10 10 11 1 1 4 2 2 3 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 14 8 6 7 7 5 9 9 10 11 12 11 12 12 4 13 13 3 6 6 86.5494 108.9235 111.9989 114.2588 119.2072 126.534 111.2783 122.5046 126.2171 111.2155 111.2144 108.995 105.9032 109.7389 109.7344 115.9146 120.1023 123.9831 122.148 111.8719 125.9801 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 8 8 6 6 14 14 8 8 5 5 4 4 7 7 4 4 4 6 6 6 1 1 5 1 1 1 1 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 8 8 9 9 5 5 8 8 6 6 6 6 7 7 7 7 7 7 9 9 9 5 9 4 13 3 6 6 7 1 13 1 9 1 9 10 11 12 10 11 12 2 3 2 0.0076 180.0038 -0.0101 180.0001 0.0012 -180.0004 -0.0033 -180.0048 0.0097 -180.001 -0.0044 -180.0004 -180.0027 0.0013 121.1478 -121.0786 0.0314 -58.854 58.9197 -179.9703 0.0045 180.0029 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.124 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14SOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.746500 0.000000 3.922359 2.246381 0.000000 2.584702 4.580566 4.486441 0.000000 2.572039 3.651038 3.127689 1.412112 0.000000 1.727802 2.297412 2.418357 2.339698 1.386024 0.000000 4.016591 4.513846 3.197842 2.497487 1.474177 2.556781 0.000000 1.756793 4.319900 4.871368 1.319921 2.267656 2.462470 3.639028 0.000000 2.742998 1.384905 1.209396 3.742461 2.557323 1.441468 3.184682 3.873333 0.000000 4.456746 4.543949 2.981911 3.242283 2.140028 2.903144 1.104710 4.287521 3.204261 0.000000 4.456839 4.544547 2.983094 3.241885 2.140016 2.903502 1.104709 4.287269 3.205046 1.761937 0.000000 4.692135 5.555944 4.294957 2.608847 2.153914 3.459400 1.102419 3.908846 4.257879 1.782114 1.782087 0.000000 2.509642 5.226624 5.944956 2.130471 3.307357 3.528671 4.602248 1.086429 4.914444 5.269258 5.268874 4.710586 0.000000 3.734198 0.994323 2.369943 5.514907 4.485512 3.190615 5.162601 5.310758 1.989830 5.073828 5.074565 6.244290 6.220481 0.000000 2.0794604 1.4195119 0.8480537 -9.97344 -9.96938 -9.95508 -9.90064 -7.74515 -5.76650 -5.76119 -5.75731 -1.04401 -0.95661 -0.91815 -0.77576 -0.73504 -0.65896 -0.61763 -0.56273 -0.50932 -0.47515 -0.43652 -0.43192 -0.40970 -0.40006 -0.39454 -0.36156 -0.35633 -0.34888 -0.33339 -0.28736 -0.27245 -0.24826 -0.24079 -0.23451 -0.10438 -0.03621 -0.00241 0.03182 0.03466 0.06051 0.10003 0.12455 0.13891 0.16227 0.16877 0.18283 0.18823 0.22733 0.23649 0.24869 0.26166 0.27700 0.28440 0.28618 0.29856 0.32815 0.34020 0.36842 0.38023 0.42274 0.42812 0.43823 0.44137 0.44978 0.49725 0.53993 0.54953 0.55357 0.57592 0.59681 0.63810 0.65630 0.67870 0.69546 0.73823 0.78467 0.78523 0.79735 0.81679 0.86852 0.89869 0.94144 0.99088 1.06158 1.06552 1.10845 1.11805 1.16967 1.26974 1.36628 1.57267 1.70881 5.06415 5.11148 5.21382 7.41779 22.29800 22.44842 22.53222 22.62293 22.68820 31.49119 41.45132 41.53627 191.68208 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 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 -88.14098 -18.81192 -18.77529 -14.02162 -10.05267 -9.97344 -9.96938 -9.95508 -9.90064 -7.74515 -5.76650 -5.76119 -5.75731 -1.04401 -0.95661 -0.91815 -0.77576 -0.73504 -0.65896 -0.61763 -0.56273 -0.50932 -0.47515 -0.43652 -0.43192 -0.40970 -0.40006 -0.39454 -0.36156 -0.35633 -0.34888 -0.33339 -0.28736 -0.27245 -0.24826 -0.24079 -0.23451 -0.10438 -0.03621 -0.00241 0.03182 0.03466 0.06051 0.10003 0.12455 0.13891 0.16227 0.16877 0.18283 0.18823 0.22733 0.23649 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-0.48221 -0.38765 -0.24740 0.00018 -0.38772 0.00002 -0.96608 -0.67387 -0.00037 -0.29870 -0.86283 -0.56086 -1.19282 0.06053 -1.78518 0.14661 -0.49640 0.50465 -0.17814 -0.17335 0.00659 -1.24251 1.47509 -0.78833 -3.37403 -1.39005 -1.53291 -0.51172 -0.06945 -0.00006 0.01515 0.35958 -0.11793 -0.08935 0.01750 -0.05053 -0.00954 -0.00148 -0.08515 0.02717 0.01562 -0.02262 -0.00001 0.00038 -0.00006 -0.00004 0.00010 0.00002 0.00014 -0.00012 0.00003 -0.00012 -0.00029 0.00021 0.00000 0.07481 0.09971 -0.01021 -0.04530 -0.01585 0.09589 -0.10729 -0.11451 -0.10974 -0.08203 -0.04703 0.00000 0.08190 -0.00132 0.00001 -0.10341 0.00002 -0.08953 -0.01473 0.00000 0.00001 0.00430 0.00001 -0.03536 0.00000 -0.00001 0.03080 0.19312 0.00047 0.05507 0.00466 -0.00505 -0.03795 -0.08629 0.00880 0.00025 0.06193 -0.03708 -0.00005 0.04291 0.03215 0.00000 0.00001 -0.00603 0.03531 -0.07665 -0.03472 0.00004 -0.03372 0.02888 0.07308 0.00008 0.00900 -0.17215 -0.05122 -0.02719 0.00006 -0.06180 -0.00002 -0.02044 0.32060 -0.00009 0.15041 -0.01184 0.17286 -0.40594 0.02129 0.31736 -0.52493 -0.37090 0.14028 -0.03284 -0.61372 -0.00025 -0.01861 -0.20609 0.72085 -0.26484 0.06797 -0.09380 0.51577 0.47833 0.00000 -0.02613 0.04071 0.01287 -0.00351 -0.00202 0.00170 -0.00225 0.00909 0.00337 -0.02649 0.01562 0.00229 0.00012 0.00044 -0.00001 0.00007 -0.00140 0.00049 0.00029 0.00146 0.00014 0.00149 -0.00053 0.00003 0.00000 0.01003 -0.00492 -0.00414 -0.01186 -0.00348 0.03580 -0.04534 -0.05511 -0.06769 -0.05159 -0.02123 -0.00001 0.04425 -0.00510 0.00001 -0.06300 0.00002 -0.06026 -0.00695 0.00000 0.00002 -0.02506 0.00000 -0.04407 -0.00001 -0.00003 0.12400 1.25509 0.00320 0.60110 -0.03221 -0.15737 -0.19343 -0.82442 -0.15393 0.00173 0.44498 -0.13669 -0.00025 0.52270 0.00042 -0.00005 0.00065 -0.19521 0.44413 -0.25621 0.39543 0.00031 -0.45663 0.23622 0.18903 0.00063 -0.25228 -0.22792 -0.22749 0.03425 -0.00009 0.17150 0.00016 0.15959 0.07008 -0.00010 0.26594 -0.08332 -0.18697 0.82193 -0.04335 -1.01172 1.06422 0.92620 -0.22561 0.00845 1.10521 -0.00352 0.65258 -0.00188 0.51637 -0.32033 0.01466 0.14120 -0.13518 -0.32523 0.00002 0.00819 0.05446 -0.12225 -0.00499 -0.01079 0.07310 0.03921 -0.05272 -0.00152 -0.01073 -0.00312 -0.02478 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74108 1.22729 0.97832 1.00655 1.10175 0.83346 1.79310 1.79865 1.80474 0.21039 0.20976 0.20945 0.64710 0.71633 0.78528 0.29955 0.42646 0.79369 1.13230 0.85945 0.94763 0.88416 1.04383 1.15076 1.27342 0.26924 0.36350 0.52554 1.13245 0.85922 0.97411 0.83629 1.22388 1.15520 1.03045 0.34871 0.27843 0.36420 1.15982 0.83028 0.89472 0.74077 1.07253 0.98725 0.85048 0.23663 -0.02562 0.28550 1.17446 0.81399 0.77671 0.28015 0.84185 0.94085 0.76648 0.07108 -0.21133 0.17814 1.17420 0.81399 0.73987 0.64054 0.92533 0.86179 0.89429 0.12012 -0.01742 0.32327 1.17413 0.81435 0.72545 0.70708 0.95846 0.86446 0.93646 0.22295 0.13315 0.21375 1.17446 0.81410 0.78567 0.58168 0.91224 0.89508 0.78962 0.15897 0.09886 0.26165 1.17451 0.81385 0.80530 0.16341 0.91969 0.82005 0.75964 0.13461 0.07692 0.14716 0.50380 0.24968 0.50380 0.24970 0.50547 0.24162 0.50658 0.21455 0.46946 0.14120 -0.2781 1.3578 -0.0007 1.3860 -56.9084 -57.2072 -59.3177 -0.9042 0.0011 0.0007 0.9027 0.6039 -1.5066 -0.9042 0.0011 0.0007 -44.2056 -35.4317 0.0167 13.2272 27.7276 -0.0039 -6.9817 -12.3288 0.0041 -0.0068 -790.9339 -678.3961 -67.7056 -44.0432 0.0367 -12.2236 0.0641 0.0154 0.0708 -243.9650 -165.0794 -127.4260 0.0142 0.0049 -4.4422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14SOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.966502 0.000000 4.066242 2.333582 0.000000 2.669880 4.709880 4.409043 0.000000 2.663082 3.726816 3.033766 1.404527 0.000000 1.808639 2.377358 2.424919 2.360218 1.405595 0.000000 4.137142 4.543727 3.015857 2.508847 1.503548 2.598566 0.000000 1.808512 4.501888 4.867696 1.326754 2.264737 2.479546 3.661802 0.000000 2.872537 1.407334 1.257586 3.762399 2.557819 1.462205 3.164725 3.925509 0.000000 4.571930 4.541543 2.786943 3.250661 2.163437 2.939150 1.103883 4.307650 3.173099 0.000000 4.572091 4.542293 2.788012 3.250255 2.163431 2.939526 1.103894 4.307338 3.173905 1.762086 0.000000 4.755627 5.577935 4.113329 2.553945 2.133095 3.463075 1.100878 3.863546 4.225200 1.803149 1.803108 0.000000 2.537126 5.433487 5.952642 2.136771 3.306093 3.549779 4.622668 1.090206 4.977577 5.288015 5.287594 4.657664 0.000000 3.961397 0.995085 2.402391 5.593118 4.497600 3.233657 5.094271 5.473617 1.969545 4.966197 4.967077 6.173941 6.421987 0.000000 1.9787506 1.3790315 0.8167772 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= 106 106 107 107 107 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 11831 LenC2= 2242 LenP2D= 7981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.68D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -795.961608245805 -795.813407493397 0.148200752408 -796.109618862306 -0.296211368909 -796.128526159706 -0.018907297400 -796.199601868305 -0.071075708599 -796.207967143227 -0.008365274922 -796.209234872396 -0.001267729169 -796.209298953326 -0.000064080930 -796.209311480008 -0.000012526683 -796.209311919495 -0.000000439487 -796.209321084286 -0.000009164791 -796.209321138542 -0.000000054255 -796.209321091363 0.000000047178 -796.209321186966 -0.000000095603 -796.209321192191 -0.000000005225 -796.209321192381 -0.000000000190 -796.209321192404 -0.000000000022 -796.209321192394 0.000000000010 -796.209321192396 -0.000000000001 -796.209321192 19 7.940078859004e+02 -2.900814772017e+03 7.989435760841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18313652. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09415341e-01 5.34201487e-01 -2.63141606e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 7 6 6 6 6 6 1 1 1 1 1 -0.004425554 0.054331319 -0.000005396 -0.011016724 0.028178885 -0.000010868 -0.026596624 -0.068231906 0.000026170 0.004008585 -0.019038333 0.000010221 0.020089426 0.002238542 0.000001967 0.001279301 -0.016869258 0.000001929 -0.003799383 -0.021174800 0.000008894 0.005548290 -0.004691724 -0.000012138 0.012798268 0.042165979 -0.000017184 -0.001278565 -0.000025388 -0.000003636 -0.001279231 -0.000028135 -0.000002939 0.001129968 0.005047068 -0.000001384 0.001013130 0.001631456 0.000002655 0.002529114 -0.003533706 0.000001710 0.068231906 0.017480032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.221471155552 -796.221507037075 -0.000035881523 -796.221491289595 0.000015747479 -796.221535021449 -0.000043731854 -796.221538191894 -0.000003170445 -796.221538289729 -0.000000097835 -796.221538349847 -0.000000060117 -796.221538350781 -0.000000000934 -796.221538351233 -0.000000000452 -796.221538351296 -0.000000000064 -796.221538351293 0.000000000003 -796.221538351 11 7.934266076443e+02 -2.880144590332e+03 7.889921240483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18312909. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -88.145733 -18.820169 -18.776571 -14.028926 -10.055862 -9.981482 -9.974832 -9.964202 -9.901703 -7.746833 -5.768271 -5.763924 -5.759015 -1.024990 -0.945549 -0.911371 -0.761543 -0.728967 -0.653996 -0.612224 -0.561522 -0.502893 -0.470614 -0.431796 -0.420064 -0.407312 -0.399287 -0.387798 -0.359222 -0.352837 -0.352718 -0.335061 -0.285567 -0.271532 -0.246495 -0.243303 -0.240653 -0.112733 -0.043876 -0.028761 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-0.04728 -0.00169 -0.01523 -0.00450 -0.02184 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74111 1.22724 0.97904 1.00633 1.10296 0.85225 1.79217 1.79686 1.80512 0.21085 0.21031 0.20969 0.62968 0.68925 0.78518 0.33394 0.45915 0.81815 1.13237 0.85937 0.95323 0.89515 1.02448 1.14493 1.27333 0.24599 0.38231 0.52178 1.13255 0.85914 0.97749 0.85960 1.24789 1.09155 1.03067 0.39374 0.26181 0.38244 1.15985 0.83025 0.89742 0.74308 1.06266 0.98910 0.85301 0.21245 -0.01206 0.28720 1.17451 0.81402 0.77733 0.30743 0.83756 0.93442 0.75627 0.06612 -0.21613 0.18188 1.17434 0.81401 0.73716 0.66735 0.90643 0.82597 0.87802 0.09137 0.00069 0.31954 1.17417 0.81434 0.72723 0.70902 0.95977 0.84638 0.93814 0.20721 0.13221 0.21890 1.17455 0.81408 0.78495 0.59688 0.90231 0.87887 0.77439 0.17044 0.09478 0.26073 1.17461 0.81389 0.80317 0.23553 0.89575 0.81145 0.74281 0.13430 0.06183 0.16263 0.50335 0.24727 0.50334 0.24729 0.50687 0.24860 0.50578 0.22008 0.47164 0.14012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C H H H H H 0.350721 -0.432946 -0.236883 -0.022954 0.366575 -0.414871 -0.727373 -0.451984 0.164041 0.249383 0.249362 0.244536 0.274149 0.388244 0.00000 -3.96028006e-02 5.21875248e-01 -9.57875833e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1007 1.3265 -0.0002 1.3303 -55.3749 -58.3334 -59.8252 0.0604 -0.0002 -0.0001 2.4696 -0.4889 -1.9807 0.0604 -0.0002 -0.0001 -48.5704 -39.4219 0.0179 13.6093 23.4963 0.0003 -8.0312 -14.2080 0.0054 -0.0046 -779.1427 -719.5959 -68.7305 -39.8730 0.0158 -18.2784 0.0584 0.0107 0.0636 -262.5816 -169.7288 -134.3780 0.0083 0.0008 -8.0764 0 -796.2215384 8.315E-9 4.642E-4 1.8360829,-0.3634896,-1.4725933,0.0449161,-0.0001489,-0.0000543 C01 [X(C5H5N1O2S1)] -0.0396028 0.5218752 -0.0000958 @ -0.000283360 -0.000176030 -0.000013301 0.000108451 -0.001264702 0.000001564 -0.000109020 0.000066706 0.000000565 -0.000287791 0.001241031 -0.000012748 -0.000699731 0.000090474 -0.000001143 0.000252519 -0.001001343 0.000009355 0.000301485 0.000294471 0.000000038 0.000866921 -0.000851151 0.000018624 0.000086528 0.001481690 -0.000002409 -0.000030788 -0.000097351 0.000079113 -0.000030311 -0.000096727 -0.000078693 -0.000251456 -0.000091092 -0.000000038 -0.000160522 0.000210691 -0.000000917 0.000237075 0.000193331 -0.000000007 138.124 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14SOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000209805 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H5NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.124 0 1 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14SOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23691.inp" -scrdir="/scratch/" chk=000209805-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 000209805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 14 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 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 (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| 0.001508 0.000471 0.005815 0.001922 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.159768e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.5042965881 108 248 108 37 37 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14SOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.966502 0.000000 4.066243 2.333582 0.000000 2.669881 4.709880 4.409043 0.000000 2.663082 3.726816 3.033766 1.404527 0.000000 1.808639 2.377358 2.424919 2.360218 1.405596 0.000000 4.137143 4.543727 3.015857 2.508847 1.503548 2.598567 0.000000 1.808511 4.501888 4.867696 1.326754 2.264737 2.479546 3.661802 0.000000 2.872537 1.407334 1.257586 3.762399 2.557820 1.462205 3.164724 3.925509 0.000000 4.571930 4.541543 2.786943 3.250660 2.163437 2.939151 1.103882 4.307650 3.173099 0.000000 4.572092 4.542293 2.788012 3.250255 2.163430 2.939526 1.103894 4.307337 3.173904 1.762085 0.000000 4.755628 5.577935 4.113329 2.553946 2.133095 3.463076 1.100878 3.863547 4.225200 1.803149 1.803108 0.000000 2.537126 5.433487 5.952642 2.136770 3.306093 3.549778 4.622668 1.090206 4.977577 5.288015 5.287593 4.657664 0.000000 3.961398 0.995085 2.402392 5.593119 4.497601 3.233657 5.094271 5.473617 1.969545 4.966197 4.967077 6.173941 6.421988 0.000000 C5H5NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.124 AuxInfo=1/0/N:7,8,5,6,9,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.2,8.1/rA:14SOO1N2C3C3CC3C3HHHHH/rB:;;;s4;s1s5;s5;s1s4;s2s3s6;s7;s7;s7;s8;s2;/rC:;;;;;;;;;;;;;; 1.9787503 1.3790313 0.8167771 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= 2346 NPrTT= 11831 LenC2= 2242 LenP2D= 7981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.68D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -795.968762688855 -795.670117483102 0.298645205753 -796.082660193199 -0.412542710097 -796.134382386336 -0.051722193136 -796.204687665173 -0.070305278838 -796.218838187102 -0.014150521928 -796.221325156960 -0.002486969858 -796.221430844103 -0.000105687143 -796.221451856179 -0.000021012076 -796.221452484983 -0.000000628804 -796.221560091064 -0.000107606081 -796.221559871846 0.000000219218 -796.221560155346 -0.000000283501 -796.221560221007 -0.000000065661 -796.221560242339 -0.000000021332 -796.221560243314 -0.000000000975 -796.221560243584 -0.000000000270 -796.221560243590 -0.000000000006 -796.221560243597 -0.000000000007 -796.221560244 19 7.934264891010e+02 -2.880144195653e+03 7.889918497204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18313085. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18301478. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.84D-15 2.22D-09 XBig12= 2.78D+02 1.27D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.84D-15 2.22D-09 XBig12= 1.38D+02 3.16D+00. 42 vectors produced by pass 2 Test12= 5.84D-15 2.22D-09 XBig12= 5.90D-01 1.39D-01. 42 vectors produced by pass 3 Test12= 5.84D-15 2.22D-09 XBig12= 6.99D-04 4.37D-03. 36 vectors produced by pass 4 Test12= 5.84D-15 2.22D-09 XBig12= 1.63D-07 5.86D-05. 9 vectors produced by pass 5 Test12= 5.84D-15 2.22D-09 XBig12= 1.34D-11 6.51D-07. 2 vectors produced by pass 6 Test12= 5.84D-15 2.22D-09 XBig12= 2.41D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 215 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.784 0.604 97.830 0.004 0.009 37.483 230.500 -5.129 227.950 0.012 0.025 55.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.900S 2017-11-11T19:13:43.000+01:00 -88.14574 -18.82017 -18.77657 -14.02893 -10.05587 -9.98149 -9.97484 -9.96422 -9.90170 -7.74684 -5.76827 -5.76393 -5.75902 -1.02499 -0.94555 -0.91138 -0.76155 -0.72897 -0.65400 -0.61223 -0.56153 -0.50290 -0.47062 -0.43180 -0.42007 -0.40731 -0.39929 -0.38780 -0.35922 -0.35284 -0.35272 -0.33506 -0.28557 -0.27153 -0.24650 -0.24331 -0.24065 -0.11274 -0.04388 -0.02878 0.02294 0.02452 0.04236 0.09960 0.12358 0.13066 0.14367 0.16512 0.18209 0.18722 0.22079 0.23913 0.24192 0.25135 0.27671 0.28621 0.28810 0.30393 0.32066 0.33055 0.36830 0.36942 0.41835 0.42518 0.43127 0.43402 0.45203 0.47946 0.51681 0.53749 0.55190 0.57086 0.57801 0.61740 0.64872 0.65498 0.69862 0.73673 0.77633 0.78030 0.78738 0.82572 0.88323 0.89914 0.92494 0.97121 1.06593 1.07050 1.08290 1.12009 1.15876 1.27940 1.36518 1.57905 1.69854 5.06090 5.09663 5.18465 7.39786 22.29090 22.43825 22.51366 22.61621 22.66873 31.48370 41.44648 41.52797 191.65346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O N C C C C C H H H H H 0.350745 -0.432938 -0.236881 -0.022926 0.366566 -0.414976 -0.727268 -0.451993 0.164071 0.249368 0.249348 0.244505 0.274146 0.388234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O O N C C C C C 0.350745 -0.044703 -0.236881 -0.022926 0.366566 -0.414976 0.015953 -0.177848 0.164071 0.00000 -5.50768475e-02 -5.20416504e-01 -9.61988412e-05 1.07783950e+02 6.04356417e-01 9.78298559e+01 4.24787498e-03 8.60094877e-03 3.74831023e+01 -29.4974 0.0003 0.0013 0.0025 9.6454 9.7259 13.5724 77.0839 147.6631 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 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 -28.7393 77.0538 147.6613 168.4641 239.3187 298.5611 385.7083 445.5779 464.9871 540.9529 581.1735 624.0591 647.0602 656.5494 723.1403 768.1246 784.5834 911.6087 987.8773 1019.6344 1042.8315 1134.0948 1225.8119 1288.7553 1331.5340 1393.6069 1407.9145 1454.0553 1455.5436 1510.2975 1627.6251 3002.9390 3082.8455 3125.6449 3219.6982 3526.8810 1.0357 8.1621 6.0033 6.1692 4.0558 4.0399 8.4041 7.5200 3.6453 6.0353 1.2856 5.7613 4.8453 6.5981 6.2807 6.0813 1.3189 3.0485 7.4875 2.1491 1.5280 1.8221 1.3664 2.8300 4.5007 2.1455 2.2075 1.0441 1.1101 8.6123 8.2579 1.0367 1.0962 1.1011 1.0955 1.0644 0.0005 0.0286 0.0771 0.1032 0.1369 0.2122 0.7366 0.8797 0.4644 1.0406 0.2558 1.3220 1.1952 1.6757 1.9351 2.1140 0.4783 1.4926 4.3052 1.3164 0.9790 1.3808 1.2097 2.7693 4.7015 2.4550 2.5782 1.3006 1.3857 11.5743 12.8892 5.5083 6.1383 6.3383 6.6913 7.8005 0.2569 1.1170 0.1071 0.3580 12.0094 6.4241 2.1208 2.7593 3.3224 24.3941 133.4109 29.6693 13.1531 7.3657 10.9091 6.6810 46.4865 46.6197 194.9445 26.5596 8.4571 132.5330 2.0183 15.6419 64.7193 84.2439 6.4543 16.8908 18.7930 131.0718 256.9382 5.2038 7.5154 11.0181 0.3128 45.0042 16 8 8 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 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