Gaussian 09 GINC-KIMIK2023 CBGUSER 000222557 EM64L-G09RevD.01 4-Dec-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 197.5983999999999 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14432.inp" -scrdir="/scratch/" chk=000222557.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 000222557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 6 7 7 7 8 9 10 10 11 12 12 12 9 3 4 5 6 19 20 8 9 8 10 12 13 11 11 14 15 16 17 18 1.7251 1.4503 1.4423 1.7159 1.7405 1.0169 1.0175 1.4013 1.3934 1.4022 1.4066 1.4923 1.0991 1.401 1.3943 1.0911 1.091 1.0996 1.0984 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 19 2 2 8 8 8 10 6 6 7 1 1 6 7 7 11 9 9 10 7 7 7 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 20 20 8 9 9 10 12 12 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 120.9058 105.8269 108.6056 106.787 109.8168 103.4287 118.5082 118.4728 109.5614 117.0456 124.1989 118.7544 119.2201 120.2298 120.5451 120.9258 119.5213 119.5512 121.4922 117.1345 121.3731 120.4152 119.9619 119.6228 119.3113 120.2606 120.428 112.3141 112.6229 110.8174 106.7496 106.9032 107.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 3 3 4 4 5 5 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 6 6 7 7 14 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 19 20 19 20 19 20 8 9 8 9 8 9 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 15 3.4704 140.1904 -126.5565 10.1634 117.5891 -105.6909 6.6874 -172.9184 140.9043 -38.7015 -105.4135 74.9807 -179.684 -0.1536 -0.0558 179.4745 -0.2536 179.5681 -179.8531 -0.0315 0.0905 -179.4397 179.2833 -0.2469 -0.0385 179.8401 -179.2287 0.6499 34.2493 154.8144 -85.2417 -146.5687 -26.0035 93.9403 179.9115 0.0162 0.0824 -179.8129 -0.0463 179.8487 -179.9254 -0.0303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4292 LenP2D= 14159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.95D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00442 0.01089 0.01570 0.01772 0.01807 0.02065 0.02085 0.02089 0.02099 0.02124 0.02205 0.02894 0.07178 0.07304 0.09760 0.11301 0.12573 0.13261 0.13450 0.15984 0.15996 0.16002 0.16008 0.16067 0.16168 0.16278 0.18719 0.19253 0.22920 0.23959 0.24738 0.24992 0.25221 0.26204 0.26466 0.33028 0.33406 0.33608 0.33744 0.33842 0.34013 0.34710 0.34750 0.41539 0.41890 0.44398 0.44784 0.45287 0.46295 0.46601 0.48244 0.50596 0.97309 RFO step: Lambda=-9.03015542D-08. 1 2 3 0.00174103 0.00000367 0.00000000 0.00000357 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43230 3.07719 3.06571 3.45822 3.59414 1.95222 1.95054 2.65138 2.65148 2.67976 2.68031 2.86613 2.07239 2.66186 2.66962 2.07073 2.06725 2.08547 2.08510 2.09174 2.10867 1.82896 1.85351 1.94005 1.92445 1.77716 1.88372 1.91746 1.99560 2.00481 2.14876 2.12946 2.05971 2.10439 2.11897 2.09163 2.06824 2.12331 2.13254 2.07552 2.07490 2.12438 2.08474 2.07406 2.08621 2.08817 2.10879 1.94609 1.94630 1.93398 1.88793 1.87096 1.87533 0.49347 2.67988 -1.81201 0.37440 2.42191 -1.67487 -0.12040 3.03928 2.19260 -0.93090 -2.03009 1.12959 -3.10973 0.03272 0.01399 -3.12674 -0.05091 3.11373 3.11004 -0.00850 -0.00979 3.13092 3.11557 -0.02692 0.00068 -3.13610 -3.12453 0.02188 0.62426 2.73673 -1.45827 -2.53414 -0.42166 1.66652 -3.12016 0.01428 -0.00085 3.13359 0.00467 -3.12968 3.14147 0.00712 0.00005 0.00009 0.00003 0.00004 -0.00014 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00023 0.00016 -0.00051 -0.00101 -0.00014 -0.00014 0.00004 0.00009 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00014 -0.00039 0.00030 0.00049 -0.00037 0.00016 0.00025 0.00067 0.00062 0.00021 -0.00006 -0.00015 -0.00005 0.00000 0.00005 0.00015 -0.00015 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00008 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00003 0.00100 0.00238 0.00113 0.00252 0.00125 0.00264 -0.00047 -0.00033 -0.00070 -0.00056 -0.00021 -0.00007 0.00013 0.00023 -0.00001 0.00009 -0.00033 -0.00009 -0.00018 0.00006 0.00001 -0.00009 0.00014 0.00004 -0.00008 0.00001 -0.00021 -0.00012 0.00244 0.00245 0.00249 0.00257 0.00259 0.00262 0.00011 0.00016 -0.00013 -0.00008 0.00014 0.00009 0.00005 0.00000 0.00022 0.00007 0.00003 -0.00017 -0.00011 -0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00007 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00010 0.00001 0.00005 0.00003 0.00009 0.00014 0.00017 -0.00008 0.00012 -0.00005 0.00006 -0.00005 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00010 0.00013 0.00002 -0.00003 0.00001 -0.00010 0.00009 0.00001 -0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00004 0.00002 0.00038 -0.00002 0.00034 -0.00010 0.00026 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00006 0.00017 -0.00003 0.00014 -0.00006 0.00009 -0.00032 0.00012 -0.00029 -0.00001 0.00020 -0.00012 0.00008 0.00002 -0.00013 0.00014 -0.00001 0.00218 0.00211 0.00218 0.00206 0.00199 0.00206 -0.00010 -0.00017 0.00030 0.00023 -0.00017 -0.00011 -0.00002 0.00004 0.00006 0.00030 0.00019 -0.00068 -0.00113 -0.00018 -0.00017 0.00003 0.00010 -0.00003 -0.00003 -0.00001 0.00002 -0.00007 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00009 -0.00043 0.00020 0.00050 -0.00031 0.00018 0.00033 0.00082 0.00079 0.00013 0.00006 -0.00019 0.00001 -0.00005 0.00004 0.00010 -0.00009 -0.00001 -0.00002 -0.00011 0.00013 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00005 -0.00002 -0.00005 0.00007 0.00101 0.00276 0.00111 0.00286 0.00116 0.00290 -0.00051 -0.00034 -0.00071 -0.00054 -0.00017 -0.00001 0.00030 0.00020 0.00014 0.00003 -0.00024 -0.00041 -0.00006 -0.00023 0.00001 0.00011 0.00002 0.00012 -0.00006 -0.00012 -0.00007 -0.00013 0.00462 0.00456 0.00467 0.00463 0.00457 0.00468 0.00001 -0.00001 0.00017 0.00016 -0.00003 -0.00002 0.00003 0.00005 3.43236 3.07749 3.06590 3.45754 3.59301 1.95204 1.95037 2.65141 2.65158 2.67973 2.68028 2.86612 2.07240 2.66180 2.66964 2.07072 2.06725 2.08550 2.08507 2.09173 2.10857 1.82853 1.85371 1.94055 1.92413 1.77735 1.88406 1.91828 1.99639 2.00495 2.14882 2.12927 2.05972 2.10434 2.11901 2.09173 2.06815 2.12331 2.13252 2.07541 2.07503 2.12436 2.08475 2.07406 2.08618 2.08819 2.10879 1.94606 1.94628 1.93402 1.88791 1.87091 1.87540 0.49449 2.68264 -1.81090 0.37725 2.42306 -1.67197 -0.12091 3.03894 2.19189 -0.93144 -2.03027 1.12959 -3.10943 0.03292 0.01413 -3.12671 -0.05115 3.11333 3.10998 -0.00873 -0.00978 3.13103 3.11558 -0.02679 0.00062 -3.13622 -3.12460 0.02175 0.62888 2.74129 -1.45360 -2.52951 -0.41709 1.67120 -3.12015 0.01427 -0.00067 3.13374 0.00464 -3.12970 3.14150 0.00717 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000021 0.008025 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 2 5 5 6 6 7 7 7 8 9 10 10 11 12 12 12 9 3 4 5 6 19 20 8 9 8 10 12 13 11 11 14 15 16 17 18 1.8163 1.6284 1.6223 1.83 1.9019 1.0331 1.0322 1.4031 1.4031 1.4181 1.4184 1.5167 1.0967 1.4086 1.4127 1.0958 1.0939 1.1036 1.1034 1.1069 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 3 3 3 4 4 5 2 2 19 2 2 8 8 8 10 6 6 7 1 1 6 7 7 11 9 9 10 7 7 7 16 16 17 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 4 5 6 5 6 6 19 20 20 8 9 9 10 12 12 7 13 13 6 11 11 11 14 14 10 15 15 16 17 18 17 18 18 120.8176 104.7918 106.1983 111.1569 110.2626 101.824 107.9294 109.8623 114.3392 114.8674 123.1149 122.0093 118.0126 120.5727 121.408 119.8418 118.5013 121.6569 122.1854 118.9187 118.883 121.7181 119.4466 118.8347 119.531 119.6431 120.8246 111.5027 111.5146 110.8088 108.1702 107.1978 107.4485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 3 4 4 6 6 3 3 4 4 5 5 2 2 9 9 2 2 8 8 10 10 12 12 8 8 12 12 8 8 8 10 10 10 1 1 6 6 7 7 14 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 19 20 19 20 19 20 8 9 8 9 8 9 7 13 7 13 1 11 1 11 6 13 6 13 11 14 11 14 16 17 18 16 17 18 10 15 10 15 9 15 9 28.274 153.546 -103.8206 21.4514 138.765 -95.9631 -6.8987 174.1379 125.6269 -53.3365 -116.3156 64.721 -178.1743 1.875 0.8018 -179.1489 -2.9169 178.4036 178.1923 -0.4872 -0.5607 179.3884 178.5087 -1.5421 0.0387 -179.6853 -179.0226 1.2534 35.7672 156.803 -83.5529 -145.1954 -24.1596 95.4845 -178.7718 0.8182 -0.0486 179.5414 0.2675 -179.3175 179.9932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.272980 0.000000 4.682803 1.450254 0.000000 2.967645 1.442309 2.516390 0.000000 3.567120 1.715914 2.530808 2.540507 0.000000 2.725557 1.740534 2.596807 2.609947 2.713116 0.000000 4.516471 4.008354 4.242216 4.965644 4.820170 2.439158 0.000000 4.012499 2.685369 2.847331 3.774299 3.627375 1.401316 1.402195 0.000000 1.725074 2.774388 3.908934 3.131249 3.414096 1.393378 2.792299 2.404947 0.000000 3.975817 4.547807 5.151421 5.246702 5.238739 2.809137 1.406591 2.422867 2.412383 0.000000 2.672699 4.069858 5.024916 4.491166 4.661179 2.436593 2.430711 2.797060 1.401023 1.394303 0.000000 6.008638 5.185382 5.076869 6.238228 5.985071 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97467 1.00936 1.09266 0.92088 1.79336 1.79317 1.80216 0.22739 0.22761 0.22735 0.81169 0.80740 0.91614 0.71566 0.72367 0.94560 0.74090 1.22759 0.97477 1.00655 1.15459 0.39578 1.80055 1.80113 1.79753 0.20797 0.20702 0.20909 0.75930 0.76690 0.71550 0.42817 0.23586 0.44641 1.13253 0.85905 0.95732 1.01612 1.24603 0.95565 1.21207 0.46922 0.26612 0.45555 1.13254 0.85902 0.95931 1.01757 1.14132 1.13828 1.13215 0.38546 0.38761 0.38048 1.15924 0.83121 0.82391 0.79588 1.14160 1.01225 0.96511 0.50279 0.29902 0.28297 1.17419 0.81383 0.74441 0.50744 0.87773 0.93115 0.87317 -0.04958 -0.10905 0.22753 1.17438 0.81402 0.76104 0.34846 0.91662 0.91919 0.75901 -0.21075 -0.20862 0.20459 1.17435 0.81393 0.75021 0.58695 0.91215 0.95672 0.75645 -0.01176 0.25460 0.21543 1.17434 0.81387 0.74545 0.67831 0.88330 0.87908 0.83943 0.00604 -0.06288 0.23275 1.17439 0.81402 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0.000000 4.978411 1.628378 0.000000 3.387097 1.622305 2.826701 0.000000 3.441442 1.830012 2.742658 2.850239 0.000000 2.825337 1.901935 2.827880 2.895929 2.897012 0.000000 4.668638 4.146434 4.367065 5.156579 5.080643 2.441221 0.000000 4.139192 2.798255 2.965381 3.939452 3.881966 1.403051 1.418067 0.000000 1.816294 2.915799 4.151391 3.463573 3.471929 1.403102 2.852749 2.454427 0.000000 4.104309 4.681143 5.309989 5.477637 5.413545 2.782639 1.418361 2.431453 2.437522 0.000000 2.785215 4.211570 5.237725 4.786897 4.755297 2.421186 2.472719 2.827538 1.408598 1.412700 0.000000 6.185269 5.331486 5.163688 6.395081 6.310219 3.834365 1.516688 2.549342 4.369300 2.560118 3.865428 0.000000 4.978538 2.830919 2.374804 4.075097 4.007392 2.153985 2.201350 1.096659 3.430268 3.442599 3.923336 2.790180 0.000000 4.950600 5.776749 6.359709 6.538257 6.463192 3.878362 2.177299 3.427481 3.423774 1.095783 2.165554 2.768545 4.358810 0.000000 2.899318 5.084075 6.238695 5.484280 5.456029 3.413591 3.463740 3.921435 2.169131 2.185453 1.093943 4.744481 5.017110 2.501821 0.000000 6.675934 5.337414 4.869973 6.567190 6.219145 4.110797 2.178366 2.737377 4.888052 3.411497 4.604942 1.103583 2.592169 3.729131 5.549679 0.000000 6.668304 6.231068 6.162876 7.302745 7.051681 4.600254 2.178366 3.439734 4.887766 2.707355 4.106459 1.103388 3.809840 2.489702 4.806928 1.787401 0.000000 6.653654 5.684275 5.454880 6.554451 6.904895 4.294879 2.172183 3.033270 4.863536 3.129373 4.387539 1.106901 3.148221 3.273579 5.240806 1.779181 1.781889 0.000000 4.466193 2.362236 2.700387 3.382007 1.033069 3.691037 5.728169 4.464663 4.439702 6.225641 5.692642 6.817979 4.355116 7.273381 6.438754 6.571970 7.598671 7.409025 0.000000 3.025512 2.387027 3.591583 2.854730 1.032183 3.374976 5.683212 4.564672 3.596905 5.800801 4.916981 7.019780 4.835913 6.827776 5.450324 7.042011 7.717992 7.592888 1.735388 0.000000 0.9274586 0.5925041 0.4004967 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4244 LenP2D= 13899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.83D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1333.31608933969 -1333.25376137307 0.062327966620 -1333.67859500314 -0.424833630070 -1333.70767566320 -0.029080660057 -1333.84666063368 -0.138984970478 -1333.84976001208 -0.003099378407 -1333.85093881386 -0.001178801775 -1333.85118130592 -0.000242492060 -1333.85120226689 -0.000020960976 -1333.85120276960 -0.000000502709 -1333.85113650133 0.000066268270 -1333.85113672103 -0.000000219692 -1333.85113661031 0.000000110715 -1333.85113676835 -0.000000158037 -1333.85113677110 -0.000000002752 -1333.85113677121 -0.000000000115 -1333.85113677127 -0.000000000051 -1333.85113677127 -0.000000000008 -1333.85113677127 0.000000000005 -1333.85113677 19 1.331054449176e+03 -5.042792684825e+03 1.431241681042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61346802e+00 -2.09437693e-01 -1.14828164e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030665987 -0.033370648 -0.004600025 -0.043028309 -0.039573516 -0.103297141 -0.015048392 0.176085365 0.032739152 0.110088572 -0.108769952 0.109954513 0.017391678 -0.003254686 -0.042873704 -0.054580094 -0.009985714 -0.001103007 -0.003025842 0.001146035 -0.001122670 0.000045263 0.010253814 -0.000140648 -0.015467420 0.005847915 0.000779938 -0.004412703 -0.000472389 -0.000340001 -0.002652871 -0.003405559 0.000580319 -0.009235416 0.009752723 0.000490709 0.001485269 -0.002559539 -0.000306484 -0.002971636 -0.000472773 -0.000298809 0.001618380 -0.002084385 -0.000259154 0.001932195 0.002662150 -0.000666757 -0.002586252 -0.002860715 -0.000963885 -0.001392989 0.001311698 0.003497632 -0.007652673 0.011816629 0.001690705 -0.001172746 -0.012066453 0.006239314 0.176085365 0.038902478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1333.92448493118 -1333.92449993329 -0.000015002102 -1333.92448985237 0.000010080919 -1333.92450135984 -0.000011507473 -1333.92450175292 -0.000000393079 -1333.92450178020 -0.000000027285 -1333.92450178860 -0.000000008399 -1333.92450178899 -0.000000000391 -1333.92450178904 -0.000000000046 -1333.92450178903 0.000000000011 -1333.92450179 10 1.329343812901e+03 -4.959410024466e+03 1.390879120815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -100.728855 -88.318024 -18.772472 -18.772407 -14.037296 -9.999048 -9.976251 -9.950526 -9.946060 -9.942006 -9.940097 -9.913145 -9.207745 -7.908410 -7.033789 -7.019666 -7.019236 -5.927862 -5.927087 -5.925637 -0.988454 -0.889353 -0.840907 -0.826414 -0.791721 -0.731735 -0.717676 -0.648792 -0.637835 -0.581450 -0.553510 -0.493131 -0.483413 -0.469054 -0.456130 -0.442907 -0.422581 -0.402626 -0.401759 -0.397024 -0.369559 -0.367427 -0.351391 -0.340008 -0.306360 -0.296431 -0.278264 -0.271475 -0.257760 -0.251671 -0.242180 -0.241299 -0.236279 -0.095656 -0.085745 -0.070764 -0.047008 -0.030640 -0.000096 0.011851 0.056450 0.067969 0.083411 0.095716 0.116742 0.124493 0.133953 0.147195 0.150894 0.160792 0.185783 0.207150 0.227003 0.236842 0.258249 0.267774 0.274906 0.303819 0.310559 0.328865 0.337018 0.345089 0.355475 0.372409 0.373348 0.376183 0.387843 0.392401 0.407331 0.420928 0.438851 0.461773 0.465294 0.475415 0.492799 0.513994 0.534110 0.556676 0.574467 0.589341 0.591713 0.632837 0.653775 0.668872 0.692726 0.706304 0.713400 0.726672 0.755963 0.772591 0.817857 0.823908 0.850872 0.873855 0.890247 0.912079 0.923921 0.941592 0.966203 0.989737 1.004056 1.048782 1.068773 1.075772 1.098416 1.125777 1.189090 1.248767 1.270233 1.374846 1.402117 1.550672 5.039122 5.052643 5.081211 5.865437 5.887270 5.907097 7.344214 8.823866 22.242534 22.502624 22.544447 22.603178 22.637628 22.655908 22.756530 31.371826 41.414651 41.440831 191.586285 217.725740 137.016848 121.098452 29.118799 29.118805 22.047437 15.955912 15.952870 15.956480 15.954792 15.953476 15.955042 15.955931 21.398309 18.408266 20.478928 20.497615 20.498175 17.471145 17.476075 17.477819 2.559768 2.848665 1.906389 2.062645 2.254636 1.828970 1.816193 2.134130 1.991118 1.577202 1.781317 1.572698 1.497054 1.643575 1.540772 2.130007 1.318731 1.848791 1.976844 1.382694 1.229722 1.231228 1.529368 1.446325 1.807928 2.342148 1.980333 1.279311 2.142828 2.221162 2.011454 2.007130 1.979594 3.234951 1.748850 1.515804 2.800607 2.832287 2.949740 2.717814 1.338133 1.901629 1.085021 1.174802 1.318331 1.307100 1.334010 1.110246 1.391706 1.003009 1.067584 1.214679 1.415534 1.197061 1.470103 1.333931 1.353381 1.984709 1.573885 1.808747 1.966740 1.627781 1.828415 1.925496 1.849319 2.051137 2.338243 1.923046 2.055235 1.834136 2.273765 1.990797 2.324216 1.936847 2.132650 2.481857 2.557384 2.460303 2.287787 2.870366 3.376224 2.263623 2.293516 2.551251 2.624448 2.614401 2.753475 2.792080 2.693455 2.568788 2.653149 2.922444 2.574988 3.124074 2.937889 2.970595 3.112435 2.853943 3.057023 3.134415 3.018297 2.832282 2.686578 2.929395 3.589975 3.039249 3.329068 2.601501 2.778679 4.475080 3.505803 4.680374 13.825398 13.876438 13.879629 16.511530 16.575286 16.512788 29.744707 34.867564 57.407792 57.411115 57.408114 57.399286 57.388101 57.396622 57.385097 80.078025 105.856681 105.853422 495.371577 561.965982 1.329343812901D+03 PT1414.600S Mon Dec 4 14:57:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O N C C C C C C C H H H H H H H H 0.043373 1.124392 -0.569659 -0.533753 -0.813989 0.009187 0.522068 -0.409048 -0.189692 -0.400489 -0.186923 -0.814963 0.292815 0.249935 0.263701 0.236311 0.229123 0.246030 0.352303 0.349279 0.00000 -9.99905 -9.97625 -9.95053 -9.94606 -9.94201 -9.94010 -9.91314 -9.20775 -7.90841 -7.03379 -7.01967 -7.01924 -5.92786 -5.92709 -5.92564 -0.98845 -0.88935 -0.84091 -0.82641 -0.79172 -0.73173 -0.71768 -0.64879 -0.63783 -0.58145 -0.55351 -0.49313 -0.48341 -0.46905 -0.45613 -0.44291 -0.42258 -0.40263 -0.40176 -0.39702 -0.36956 -0.36743 -0.35139 -0.34001 -0.30636 -0.29643 -0.27826 -0.27147 -0.25776 -0.25167 -0.24218 -0.24130 -0.23628 -0.09566 -0.08574 -0.07076 -0.04701 -0.03064 -0.00010 0.01185 0.05645 0.06797 0.08341 0.09572 0.11674 0.12449 0.13395 0.14720 0.15089 0.16079 0.18578 0.20715 0.22700 0.23684 0.25825 0.26777 0.27491 0.30382 0.31056 0.32886 0.33702 0.34509 0.35548 0.37241 0.37335 0.37618 0.38784 0.39240 0.40733 0.42093 0.43885 0.46177 0.46529 0.47541 0.49280 0.51399 0.53411 0.55668 0.57447 0.58934 0.59171 0.63284 0.65377 0.66887 0.69273 0.70630 0.71340 0.72667 0.75596 0.77259 0.81786 0.82391 0.85087 0.87386 0.89025 0.91208 0.92392 0.94159 0.96620 0.98974 1.00406 1.04878 1.06877 1.07577 1.09842 1.12578 1.18909 1.24877 1.27023 1.37485 1.40212 1.55067 5.03912 5.05264 5.08121 5.86544 5.88727 5.90710 7.34421 8.82387 22.24253 22.50262 22.54445 22.60318 22.63763 22.65591 22.75653 31.37183 41.41465 41.44083 191.58628 217.72574 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 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 -100.72885 -88.31802 -18.77247 -18.77241 -14.03730 -9.99905 -9.97625 -9.95053 -9.94606 -9.94201 -9.94010 -9.91314 -9.20775 -7.90841 -7.03379 -7.01967 -7.01924 -5.92786 -5.92709 -5.92564 -0.98845 -0.88935 -0.84091 -0.82641 -0.79172 -0.73173 -0.71768 -0.64879 -0.63783 -0.58145 -0.55351 -0.49313 -0.48341 -0.46905 -0.45613 -0.44291 -0.42258 -0.40263 -0.40176 -0.39702 -0.36956 -0.36743 -0.35139 -0.34001 -0.30636 -0.29643 -0.27826 -0.27147 -0.25776 -0.25167 -0.24218 -0.24130 -0.23628 -0.09566 -0.08574 -0.07076 -0.04701 -0.03064 -0.00010 0.01185 0.05645 0.06797 0.08341 0.09572 0.11674 0.12449 0.13395 0.14720 0.15089 0.16079 0.18578 0.20715 0.22700 0.23684 0.25825 0.26777 0.27491 0.30382 0.31056 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-0.01898 -0.05615 0.00455 -0.08374 0.17912 0.11727 -0.13169 0.10053 0.03352 0.01421 0.02176 0.00808 -0.11597 -0.14453 -0.05940 0.00084 -0.00086 -0.00835 -0.00744 -0.00480 0.01020 0.00019 -0.10907 -0.02431 -0.00530 -0.02821 -0.01360 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97492 1.00975 1.09308 0.92510 1.79146 1.79331 1.80246 0.22801 0.22796 0.22753 0.78142 0.80422 0.91736 0.73694 0.77393 0.96010 0.74104 1.22737 0.97785 1.00513 1.14462 0.59510 1.79775 1.79732 1.79534 0.20934 0.20814 0.20960 0.70608 0.71263 0.67644 0.49260 0.33681 0.43014 1.13286 0.85889 0.97960 1.01470 1.22829 0.80583 1.23000 0.50363 0.28219 0.50957 1.13289 0.85887 0.98221 1.01542 1.11565 1.13405 1.00487 0.43870 0.45394 0.37132 1.15962 0.83080 0.85604 0.86019 1.11229 0.97278 0.90119 0.46734 0.22352 0.32847 1.17443 0.81383 0.74631 0.57361 0.80964 0.91029 0.85333 -0.01570 -0.15687 0.22721 1.17444 0.81404 0.76114 0.37872 0.90427 0.91119 0.75155 -0.18940 -0.19236 0.20636 1.17437 0.81395 0.75278 0.58582 0.90188 0.95983 0.75709 -0.01548 0.24962 0.21877 1.17444 0.81394 0.74109 0.70761 0.85082 0.85866 0.83877 -0.00321 -0.08343 0.23245 1.17442 0.81406 0.75621 0.55297 0.93799 0.91113 0.75586 0.19848 0.05334 0.23455 1.17439 0.81408 0.75713 0.50855 0.88979 0.95210 0.77097 -0.07235 0.16885 0.22648 1.17418 0.81434 0.72348 0.73355 0.89420 0.91073 0.93159 0.18152 0.20192 0.22915 0.50303 0.19220 0.51400 0.24100 0.50989 0.22676 0.50842 0.25315 0.50960 0.26249 0.50539 0.24826 0.48409 0.16969 0.48513 0.18297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl S O O N C C C C C C C H H H H H H H H -0.015390 0.936689 -0.545590 -0.507931 -0.712236 0.063919 0.480047 -0.398639 -0.131138 -0.389011 -0.189981 -0.794658 0.304772 0.244996 0.263349 0.238430 0.227905 0.246351 0.346221 0.331896 0.00000 -1.57321836e+00 -5.24718949e-01 -9.53078771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9987 -1.3337 -2.4225 4.8618 -73.1392 -87.0784 -89.2780 -2.5724 -11.8399 -0.6024 10.0260 -3.9132 -6.1128 -2.5724 -11.8399 -0.6024 -73.3133 -20.1838 29.4528 -42.0226 0.5658 -30.9680 -13.9029 6.7469 3.9228 -8.0256 -1941.1518 -1229.7811 -288.2287 24.8294 -79.8121 -16.1711 -50.2567 34.6325 -52.6169 -528.2635 -387.2509 -242.1391 -27.9660 5.2592 11.9692 0 -1333.9245018 5.53E-9 4.331E-5 7.4540665,-2.9093746,-4.5446919,-1.9125077,-8.8026871,-0.4479024 C01 [X(C7H8Cl1N1O2S1)] -1.5732184 -0.5247189 -0.9530788 @ 0.000035350 -0.000040581 -0.000002631 -0.000141602 -0.000119914 0.000027578 -0.000007185 0.000085968 -0.000007431 0.000011371 -0.000021393 0.000023154 0.000076165 -0.000019924 -0.000048839 0.000168458 0.000050598 0.000008561 0.000010323 -0.000018372 -0.000006687 -0.000018272 0.000003223 0.000012254 -0.000106711 0.000070833 0.000000517 -0.000010248 0.000027669 -0.000021698 0.000040691 -0.000047963 0.000000128 -0.000001638 -0.000006041 0.000005287 -0.000001471 0.000000292 0.000003754 0.000000631 0.000005382 -0.000001485 -0.000005533 0.000007707 0.000001266 -0.000005379 -0.000000956 -0.000017330 0.000002478 0.000000490 0.000005546 0.000008852 0.000016292 -0.000008510 -0.000032049 -0.000011356 0.000021915 -0.000024230 0.000018045 0.000004651 197.5983999999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000222557 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 197.5983999999999 0 1 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5812.inp" -scrdir="/scratch/" chk=000222557-Freq.chk nprocshared=4 mem=3GB #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 000222557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 32 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000211 0.000054 0.144381 0.038586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.575327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 905.2625987764 152 344 152 53 53 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197.5983999999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.411022 0.000000 4.978411 1.628378 0.000000 3.387097 1.622305 2.826701 0.000000 3.441441 1.830012 2.742658 2.850239 0.000000 2.825338 1.901935 2.827880 2.895929 2.897012 0.000000 4.668638 4.146434 4.367065 5.156579 5.080643 2.441221 0.000000 4.139192 2.798256 2.965380 3.939452 3.881966 1.403051 1.418066 0.000000 1.816293 2.915799 4.151391 3.463572 3.471928 1.403103 2.852749 2.454427 0.000000 4.104309 4.681143 5.309989 5.477637 5.413544 2.782639 1.418361 2.431453 2.437522 0.000000 2.785215 4.211569 5.237724 4.786896 4.755297 2.421186 2.472718 2.827538 1.408598 1.412699 0.000000 6.185269 5.331486 5.163687 6.395081 6.310219 3.834365 1.516688 2.549342 4.369300 2.560118 3.865427 0.000000 4.978538 2.830919 2.374804 4.075097 4.007392 2.153984 2.201350 1.096659 3.430268 3.442599 3.923335 2.790180 0.000000 4.950600 5.776748 6.359708 6.538257 6.463191 3.878362 2.177299 3.427481 3.423774 1.095783 2.165553 2.768545 4.358809 0.000000 2.899318 5.084075 6.238694 5.484280 5.456028 3.413591 3.463740 3.921435 2.169131 2.185453 1.093943 4.744481 5.017109 2.501820 0.000000 6.675935 5.337414 4.869973 6.567191 6.219145 4.110797 2.178367 2.737377 4.888053 3.411498 4.604942 1.103583 2.592169 3.729132 5.549679 0.000000 6.668305 6.231069 6.162876 7.302746 7.051681 4.600255 2.178367 3.439734 4.887767 2.707355 4.106459 1.103388 3.809840 2.489702 4.806928 1.787402 0.000000 6.653655 5.684275 5.454880 6.554451 6.904895 4.294879 2.172183 3.033270 4.863537 3.129373 4.387538 1.106901 3.148221 3.273579 5.240806 1.779181 1.781889 0.000000 4.466193 2.362236 2.700388 3.382008 1.033070 3.691037 5.728169 4.464663 4.439702 6.225641 5.692642 6.817978 4.355116 7.273381 6.438754 6.571970 7.598672 7.409025 0.000000 3.025512 2.387027 3.591583 2.854731 1.032182 3.374976 5.683212 4.564672 3.596905 5.800801 4.916981 7.019779 4.835912 6.827775 5.450324 7.042011 7.717992 7.592888 1.735388 0.000000 C7H8ClNO2S 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 0 197.5983999999999 AuxInfo=1/0/N:12,10,11,8,7,9,6,1,5,3,4,2/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1/rA:20ClSO1O1NC3C3C3C3C3C3CHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s1s6;s7;s9s10;s7;s8;s10;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.9274587 0.5925041 0.4004967 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= 4656 NPrTT= 22852 LenC2= 4244 LenP2D= 13899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.83D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1333.34506899351 -1332.81097202456 0.534096968948 -1333.39930197070 -0.588329946142 -1333.56022284580 -0.160920875096 -1333.89116221322 -0.330939367419 -1333.87178872080 0.019373492416 -1333.90757871666 -0.035789995857 -1333.92397439922 -0.016395682556 -1333.92429505662 -0.000320657406 -1333.92435978560 -0.000064728974 -1333.92436712625 -0.000007340655 -1333.92436819246 -0.000001066214 -1333.92451174835 -0.000143555889 -1333.92451175080 -0.000000002446 -1333.92451165884 0.000000091955 -1333.92451196355 -0.000000304702 -1333.92451197826 -0.000000014712 -1333.92451197845 -0.000000000196 -1333.92451197875 -0.000000000298 -1333.92451197879 -0.000000000036 -1333.92451197877 0.000000000021 -1333.92451198 21 1.329343916507e+03 -4.959410428441e+03 1.390879401179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.33D-15 1.59D-09 XBig12= 3.02D+02 7.28D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.33D-15 1.59D-09 XBig12= 1.21D+02 2.30D+00. 60 vectors produced by pass 2 Test12= 8.33D-15 1.59D-09 XBig12= 4.52D-01 1.10D-01. 60 vectors produced by pass 3 Test12= 8.33D-15 1.59D-09 XBig12= 3.34D-04 1.78D-03. 49 vectors produced by pass 4 Test12= 8.33D-15 1.59D-09 XBig12= 8.46D-08 2.88D-05. 10 vectors produced by pass 5 Test12= 8.33D-15 1.59D-09 XBig12= 5.94D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.59D-09 XBig12= 1.42D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 302 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.470 8.576 132.216 1.470 -1.288 74.553 289.071 36.827 299.892 -16.066 -11.874 159.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT681.400S Mon Dec 4 15:00:29 2017 -100.72884 -88.31802 -18.77247 -18.77241 -14.03729 -9.99904 -9.97625 -9.95052 -9.94606 -9.94201 -9.94009 -9.91315 -9.20773 -7.90841 -7.03377 -7.01965 -7.01922 -5.92786 -5.92709 -5.92564 -0.98845 -0.88935 -0.84090 -0.82641 -0.79172 -0.73173 -0.71768 -0.64879 -0.63783 -0.58145 -0.55351 -0.49313 -0.48341 -0.46905 -0.45613 -0.44291 -0.42258 -0.40262 -0.40176 -0.39702 -0.36956 -0.36742 -0.35139 -0.34001 -0.30635 -0.29642 -0.27826 -0.27148 -0.25776 -0.25167 -0.24218 -0.24130 -0.23628 -0.09565 -0.08574 -0.07077 -0.04701 -0.03064 -0.00010 0.01185 0.05645 0.06797 0.08341 0.09572 0.11674 0.12449 0.13395 0.14720 0.15089 0.16079 0.18578 0.20712 0.22701 0.23684 0.25825 0.26778 0.27489 0.30382 0.31055 0.32885 0.33701 0.34506 0.35547 0.37243 0.37340 0.37618 0.38786 0.39240 0.40734 0.42094 0.43886 0.46178 0.46529 0.47541 0.49281 0.51399 0.53413 0.55670 0.57446 0.58935 0.59173 0.63283 0.65377 0.66888 0.69272 0.70632 0.71340 0.72670 0.75598 0.77261 0.81789 0.82392 0.85087 0.87386 0.89024 0.91206 0.92392 0.94160 0.96618 0.98973 1.00406 1.04879 1.06876 1.07577 1.09842 1.12576 1.18907 1.24877 1.27021 1.37483 1.40212 1.55066 5.03912 5.05265 5.08121 5.86547 5.88729 5.90711 7.34422 8.82389 22.24254 22.50263 22.54445 22.60318 22.63763 22.65591 22.75653 31.37183 41.41465 41.44083 191.58629 217.72576 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 Cl S O O N C C C C C C C H H H H H H H H -0.015398 0.936696 -0.545574 -0.507912 -0.712221 0.063855 0.480078 -0.398723 -0.131083 -0.388993 -0.190050 -0.794660 0.304824 0.244982 0.263378 0.238441 0.227905 0.246352 0.346217 0.331884 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl S O O N C C C C C C C -0.015398 0.936696 -0.545574 -0.507912 -0.034120 0.063855 0.480078 -0.093899 -0.131083 -0.144010 0.073328 -0.081962 0.00000 -1.48578853e+00 6.94701981e-01 9.84018202e-01 1.58469935e+02 8.57578730e+00 1.32216322e+02 1.47022223e+00 -1.28823109e+00 7.45534783e+01 -9.8406 -0.0023 -0.0013 -0.0003 5.0460 7.6591 10.7437 55.8993 96.1906 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 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