Gaussian 09 GINC-KIMIK2024 CBGUSER 000287947 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 111.50590000000001 0 1 AuxInfo=1/0/N:7,3,5,4,6,1,2/CRV:1.3,5.3/rA:14ClOCCCC3C3HHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24080.inp" -scrdir="/scratch/" chk=000287947.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 000287947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (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 2 2 3 3 3 3 4 4 5 5 5 6 7 6 4 5 4 6 8 9 10 11 7 12 13 7 14 1.7335 1.4391 1.4447 1.5376 1.4904 1.1134 1.1092 1.1051 1.1035 1.4999 1.1072 1.1086 1.3342 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 6 6 8 2 2 2 3 3 10 2 2 2 7 7 12 1 1 3 5 5 6 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 6 8 9 8 9 9 3 10 11 10 11 11 7 12 13 12 13 13 3 7 7 6 14 14 114.3541 109.7479 110.2729 110.3643 108.9625 111.6859 105.7316 110.8644 101.9807 109.3142 112.3162 111.6175 110.3255 113.3411 108.1324 101.5577 111.0337 112.1766 110.1681 114.5291 120.7448 124.7189 120.2774 116.2578 123.4639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 2 2 12 12 13 13 1 1 3 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 3 10 11 7 12 13 2 10 11 2 10 11 2 10 11 1 7 1 7 1 7 6 14 6 14 6 14 5 14 5 14 -61.2163 179.0285 62.244 43.6451 -79.9037 164.1665 45.2331 158.5978 -76.8929 -74.8104 38.5543 163.0637 168.7399 -77.8954 46.6139 164.0546 -16.9235 -75.1071 103.9148 41.3265 -139.6516 -12.725 167.6117 109.2188 -70.4445 -127.0264 53.3103 179.7536 -0.6084 0.7889 -179.573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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= 1830 NPrTT= 8945 LenC2= 1779 LenP2D= 6537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.15D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00675 0.01164 0.01507 0.01756 0.01906 0.04109 0.04854 0.05557 0.05623 0.06206 0.07563 0.08993 0.09760 0.11393 0.11871 0.12179 0.13007 0.15707 0.16533 0.19901 0.20655 0.24813 0.25741 0.28378 0.32120 0.32325 0.32654 0.32709 0.32856 0.32894 0.33247 0.33465 0.35059 0.37843 0.39084 0.57661 RFO step: Lambda=-4.75891843D-06. 1 2 3 0.00205003 0.00000370 0.00000000 0.00000376 0.00000182 0.00000182 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 A22 A23 A24 A25 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 3.47283 2.77869 2.77147 2.92413 2.85202 2.09096 2.09174 2.08206 2.10105 2.87359 2.10641 2.08781 2.55237 2.07045 1.94743 1.89903 1.93406 1.91187 1.91937 1.92692 1.87269 1.94264 1.83883 1.91969 1.94035 1.91550 1.90537 1.98255 1.92108 1.83485 1.91239 1.92707 1.88232 2.01322 2.10179 2.16817 2.10625 2.05213 2.12479 -1.12540 3.05278 1.00144 0.76624 -1.38540 2.87493 0.84399 2.88817 -1.28528 -1.26836 0.77582 2.88556 2.95194 -1.28705 0.82268 2.85808 -0.28013 -1.30377 1.84120 0.75940 -2.37881 -0.19159 2.94498 1.96480 -1.18183 -2.24760 0.88896 3.10402 -0.03233 -0.04111 3.10572 0.00033 0.00001 -0.00010 0.00034 -0.00064 0.00005 -0.00008 -0.00010 -0.00007 0.00024 -0.00013 -0.00003 -0.00024 -0.00021 0.00010 -0.00016 0.00003 0.00014 0.00001 0.00005 -0.00007 -0.00017 -0.00012 0.00003 0.00021 0.00007 -0.00002 -0.00002 -0.00006 -0.00016 0.00008 0.00012 0.00004 -0.00027 -0.00030 0.00057 -0.00036 0.00013 0.00023 -0.00002 -0.00010 -0.00002 0.00008 0.00004 0.00011 -0.00007 -0.00019 -0.00004 0.00000 -0.00013 0.00002 -0.00002 -0.00015 0.00000 0.00005 -0.00004 0.00000 -0.00009 -0.00005 -0.00014 0.00000 -0.00004 -0.00003 -0.00008 0.00014 0.00010 -0.00007 -0.00002 0.00003 0.00007 0.00229 0.00053 -0.00006 -0.00018 -0.00020 -0.00023 -0.00002 0.00011 -0.00017 -0.00013 -0.00007 0.00013 -0.00035 -0.00016 -0.00025 -0.00093 -0.00006 -0.00041 0.00048 0.00036 0.00059 -0.00048 0.00045 -0.00045 0.00048 -0.00032 0.00037 -0.00054 -0.00012 0.00033 0.00026 -0.00020 0.00031 -0.00026 -0.00090 0.00117 -0.00055 0.00025 0.00031 -0.00189 -0.00248 -0.00294 0.00132 0.00147 0.00099 0.00033 0.00089 0.00145 0.00037 0.00093 0.00149 -0.00006 0.00050 0.00106 -0.00029 0.00082 -0.00065 0.00046 0.00059 0.00169 0.00006 0.00030 -0.00029 -0.00005 0.00012 0.00037 -0.00002 -0.00028 -0.00118 -0.00144 0.00129 0.00014 -0.00029 0.00164 -0.00175 0.00020 -0.00026 -0.00042 -0.00007 0.00088 -0.00035 -0.00018 -0.00022 -0.00053 0.00096 -0.00002 -0.00046 0.00186 -0.00006 -0.00055 -0.00077 -0.00100 -0.00295 0.00106 0.00115 0.00116 0.00047 -0.00056 0.00005 -0.00206 0.00081 0.00104 0.00069 -0.00118 -0.00121 0.00239 -0.00171 0.00069 0.00102 0.00000 0.00098 0.00153 0.00314 0.00244 0.00272 -0.00249 -0.00607 -0.00397 -0.00211 -0.00570 -0.00359 -0.00205 -0.00563 -0.00352 0.00321 0.00090 0.00260 0.00028 0.00128 -0.00104 -0.00325 -0.00333 -0.00297 -0.00304 -0.00099 -0.00106 -0.00082 -0.00074 0.00160 0.00168 0.00358 0.00067 -0.00036 0.00146 -0.00195 -0.00004 -0.00028 -0.00031 -0.00025 0.00075 -0.00041 -0.00006 -0.00058 -0.00069 0.00070 -0.00095 -0.00051 0.00145 0.00041 -0.00020 -0.00018 -0.00148 -0.00250 0.00062 0.00162 0.00083 0.00084 -0.00111 -0.00007 -0.00173 0.00107 0.00084 0.00100 -0.00144 -0.00211 0.00356 -0.00227 0.00094 0.00133 -0.00188 -0.00149 -0.00140 0.00446 0.00391 0.00371 -0.00216 -0.00519 -0.00252 -0.00174 -0.00477 -0.00210 -0.00211 -0.00514 -0.00247 0.00293 0.00172 0.00195 0.00074 0.00186 0.00065 -0.00320 -0.00303 -0.00326 -0.00309 -0.00086 -0.00069 -0.00085 -0.00102 0.00042 0.00024 3.47641 2.77935 2.77111 2.92558 2.85007 2.09092 2.09146 2.08175 2.10080 2.87435 2.10600 2.08776 2.55180 2.06976 1.94814 1.89808 1.93355 1.91332 1.91979 1.92673 1.87251 1.94116 1.83633 1.92030 1.94197 1.91634 1.90621 1.98144 1.92101 1.83312 1.91346 1.92791 1.88332 2.01178 2.09968 2.17173 2.10398 2.05307 2.12612 -1.12728 3.05129 1.00003 0.77070 -1.38149 2.87864 0.84182 2.88298 -1.28780 -1.27011 0.77106 2.88346 2.94983 -1.29219 0.82021 2.86100 -0.27842 -1.30182 1.84194 0.76126 -2.37815 -0.19478 2.94195 1.96153 -1.18492 -2.24846 0.88827 3.10317 -0.03335 -0.04070 3.10596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000640 0.000166 0.005462 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.817216e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 3 3 4 4 5 5 5 6 7 6 4 5 4 6 8 9 10 11 7 12 13 7 14 1.8377 1.4704 1.4666 1.5474 1.5092 1.1065 1.1069 1.1018 1.1118 1.5206 1.1147 1.1048 1.3507 1.0956 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 4 4 4 4 6 6 8 2 2 2 3 3 10 2 2 2 7 7 12 1 1 3 5 5 6 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 5 6 8 9 8 9 9 3 10 11 10 11 11 7 12 13 12 13 13 3 7 7 6 14 14 111.5796 108.8062 110.8136 109.5422 109.9719 110.4046 107.2974 111.3052 105.3573 109.99 111.1739 109.7502 109.1696 113.5918 110.0696 105.129 109.572 110.4127 107.8492 115.3489 120.4236 124.2272 120.6794 117.5783 121.7417 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002 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 5 5 5 4 4 4 6 6 6 8 8 8 9 9 9 4 4 8 8 9 9 2 2 12 12 13 13 1 1 3 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 4 4 4 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 10 11 7 12 13 2 10 11 2 10 11 2 10 11 1 7 1 7 1 7 6 14 6 14 6 14 5 14 5 -64.4807 174.9115 57.3782 43.9022 -79.3777 164.7212 48.3568 165.4801 -73.6411 -72.6719 44.4514 165.3302 169.1339 -73.7428 47.136 163.7557 -16.0505 -74.7007 105.4931 43.5105 -136.2957 -10.9772 168.7347 112.5745 -67.7136 -128.7782 50.9337 177.8474 -1.8523 -2.3557 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:7,3,5,4,6,1,2/CRV:1.3,5.3/rA:14ClOCCCC3C3HHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.489455 0.000000 2.715086 2.451826 0.000000 4.052344 1.439088 1.537623 0.000000 4.076547 1.444748 2.940222 2.423432 0.000000 1.733543 2.764202 1.490395 2.476729 2.459271 0.000000 2.673973 2.460554 2.503308 2.816437 1.499948 1.334223 0.000000 3.058890 2.845493 1.113352 2.188645 3.512013 2.130546 3.112830 0.000000 2.823540 3.401095 1.109224 2.186709 3.877504 2.161808 3.326344 1.771892 0.000000 4.905635 1.988068 2.208147 1.105080 3.297425 3.426185 3.836898 2.440420 2.677949 0.000000 4.365989 2.083081 2.198243 1.103519 2.701758 2.891184 3.114988 3.101894 2.469392 1.812770 0.000000 4.664213 2.075796 3.582305 2.831956 1.107229 3.128059 2.160548 4.345395 4.338362 3.716601 2.672038 0.000000 4.748451 1.989482 3.772515 3.278287 1.108583 3.243429 2.175799 4.104364 4.799781 3.967710 3.701791 1.816949 0.000000 2.879849 3.429443 3.506142 3.893661 2.208472 2.136484 1.087938 4.059224 4.237249 4.920486 4.095831 2.646323 2.562721 0.000000 4.8798875 1.4510620 1.1601524 -9.91570 -9.91058 -9.18439 -7.00945 -6.99651 -6.99583 -0.95311 -0.81998 -0.71396 -0.71045 -0.60364 -0.57559 -0.47637 -0.45746 -0.44185 -0.42795 -0.40018 -0.37004 -0.36821 -0.36072 -0.33260 -0.30244 -0.26918 -0.26149 -0.21621 -0.20851 -0.02737 0.01599 0.07044 0.09887 0.10704 0.12071 0.13308 0.14197 0.15138 0.16710 0.18068 0.19424 0.20922 0.23591 0.26507 0.27511 0.28849 0.31401 0.32195 0.33485 0.35532 0.35995 0.37051 0.38567 0.42209 0.43185 0.45543 0.50338 0.53613 0.59195 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-0.08368 0.09441 0.00665 0.02864 0.08531 -0.04295 0.06846 0.00670 -0.29763 0.15364 -0.11203 0.02745 -0.15781 -0.60090 -0.25955 0.32862 0.29505 -0.16502 -0.81369 -0.92809 1.31058 -0.33564 0.52982 1.04210 0.67604 1.24017 0.09716 1.31853 1.15759 -0.43462 0.17208 -0.17803 0.03314 -0.31467 -0.73054 -3.00096 0.17471 -1.38509 1.58818 0.56351 -1.39848 0.36033 -0.59632 0.55881 -0.50303 0.67004 0.02777 -1.32997 -1.75802 0.56232 0.00235 0.09183 0.07876 2.30392 -3.59241 -0.39345 0.73660 0.01379 -0.10804 0.02245 -0.34672 -0.13054 0.04493 -0.05515 0.08155 0.01962 0.03560 -0.07167 1 Cl 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74381 1.22405 0.97414 1.01057 1.08450 0.93143 1.78354 1.80343 1.80205 0.22826 0.22699 0.22766 0.68580 0.93533 0.91149 0.53239 0.95469 0.96438 1.13234 0.85943 0.94591 0.87941 1.22142 0.94374 1.27027 0.42843 0.12746 0.43181 1.17423 0.81421 0.72728 0.61666 0.88025 0.88189 0.93261 0.05398 0.12770 0.20232 1.17439 0.81423 0.74719 0.59480 0.87511 0.80089 0.92204 0.09961 0.10377 0.18422 1.17437 0.81420 0.74940 0.60318 0.88113 0.77359 0.95724 0.10386 0.07621 0.19760 1.17442 0.81407 0.75907 0.50315 0.77924 0.95870 0.84005 -0.06380 0.03308 0.26315 1.17433 0.81415 0.74821 0.46840 0.89636 0.93848 0.79750 0.02320 0.11286 0.23089 0.50570 0.24792 0.50588 0.26176 0.51549 0.25869 0.51727 0.28454 0.51316 0.28049 0.51147 0.25641 0.51232 0.24048 -0.4660 0.0975 -0.9458 1.0589 -56.5150 -41.9535 -48.9669 0.4512 1.8175 0.0175 -7.3698 7.1916 0.1782 0.4512 1.8175 0.0175 -46.8706 -5.0700 3.5890 -20.8301 -1.1986 -1.9707 -18.2421 0.6086 2.0559 0.3081 -899.4016 -304.4541 -77.4317 -4.6058 -3.3093 -6.8422 -0.7741 -4.8015 0.4336 -186.1358 -158.3871 -65.1869 -0.9504 -6.7143 1.9291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:7,3,5,4,6,1,2/CRV:1.3,5.3/rA:14ClOCCCC3C3HHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.640618 0.000000 2.833715 2.491969 0.000000 4.169665 1.470417 1.547381 0.000000 4.208299 1.466596 2.976507 2.428854 0.000000 1.837740 2.812863 1.509225 2.485524 2.496500 0.000000 2.777668 2.499670 2.528870 2.812324 1.520639 1.350657 0.000000 3.174631 2.868286 1.106489 2.198969 3.548185 2.154726 3.155147 0.000000 2.920295 3.432702 1.106903 2.183000 3.893056 2.160525 3.323665 1.782661 0.000000 5.016204 2.057708 2.199980 1.101781 3.342551 3.442735 3.863901 2.465123 2.627861 0.000000 4.423148 2.125101 2.189356 1.111828 2.669632 2.846081 3.040452 3.102228 2.440799 1.804043 0.000000 4.797939 2.124938 3.635095 2.854774 1.114666 3.172058 2.165743 4.393550 4.365700 3.756268 2.656323 0.000000 4.842484 2.053614 3.827814 3.330345 1.104824 3.265398 2.169080 4.176489 4.833329 4.099309 3.707501 1.793895 0.000000 2.931580 3.485260 3.529186 3.894409 2.248421 2.140498 1.095634 4.108855 4.222857 4.955321 4.012229 2.653053 2.563477 0.000000 4.7891658 1.3627373 1.1013772 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= 91 91 91 91 91 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= 1830 NPrTT= 8945 LenC2= 1774 LenP2D= 6488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.37D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -729.399035653009 -729.419026199762 -0.019990546753 -729.518390086340 -0.099363886578 -729.517904274148 0.000485812192 -729.533328392320 -0.015424118172 -729.533506927207 -0.000178534887 -729.533526973045 -0.000020045838 -729.533529321086 -0.000002348041 -729.533509344585 0.000019976501 -729.533509545017 -0.000000200432 -729.533509536110 0.000000008907 -729.533509568475 -0.000000032365 -729.533509569484 -0.000000001009 -729.533509569662 -0.000000000178 -729.533509569672 -0.000000000010 -729.533509569682 -0.000000000010 -729.533509570 16 7.273362538668e+02 -2.442398084766e+03 6.254343589080e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83354941e-01 3.83656899e-02 -3.72096501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 8 6 6 6 6 6 1 1 1 1 1 1 1 0.045863001 0.000809497 0.001475508 -0.013724212 -0.001565745 0.012900903 -0.004158835 0.014963896 0.004379337 -0.004631620 0.009176393 0.003148640 -0.010157966 -0.002970154 0.006351698 -0.018467280 0.005968426 -0.000806542 -0.009939891 -0.015091039 -0.002803985 -0.000907020 -0.000938719 -0.002707115 -0.000312310 -0.002666818 -0.000803940 0.004805740 0.003950871 -0.005260398 0.002355335 0.003036257 -0.005863405 0.000414347 -0.006636392 -0.003160271 0.003640785 -0.005322622 -0.005841893 0.005219925 -0.002713851 -0.001008537 0.045863001 0.009760796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.541346050677 -729.541443629316 -0.000097578639 -729.541420641317 0.000022988000 -729.541452541109 -0.000031899792 -729.541453223304 -0.000000682194 -729.541429724844 0.000023498460 -729.541429869742 -0.000000144899 -729.541429828691 0.000000041051 -729.541429893829 -0.000000065137 -729.541429896106 -0.000000002277 -729.541429896405 -0.000000000299 -729.541429896416 -0.000000000011 -729.541429896420 -0.000000000004 -729.541429896 13 7.269272147759e+02 -2.427143194962e+03 6.180791799712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10113197. IVT= 45074 IEndB= 45074 NGot= 939524096 MDV= 930326242 LenX= 930326242 LenY= 930317337 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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.699080 -18.771335 -9.967159 -9.959834 -9.955268 -9.920608 -9.919000 -9.178086 -7.003579 -6.990357 -6.989929 -0.944355 -0.792748 -0.713439 -0.707383 -0.600302 -0.581045 -0.476821 -0.452270 -0.438009 -0.427405 -0.397027 -0.369035 -0.366923 -0.354523 -0.333200 -0.293763 -0.272019 -0.264635 -0.220488 -0.213478 -0.032744 -0.019174 0.054148 0.092344 0.104047 0.112662 0.128209 0.136359 0.149093 0.160541 0.173622 0.188565 0.202749 0.227478 0.263023 0.274393 0.285346 0.301666 0.315291 0.334507 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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 1 Cl 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74383 1.22403 0.97443 1.01093 1.08531 0.93370 1.78224 1.80313 1.80217 0.22895 0.22738 0.22796 0.66160 0.92704 0.90931 0.57584 0.97363 0.98200 1.13242 0.85936 0.95051 0.89723 1.21669 0.93370 1.25375 0.42975 0.14633 0.42827 1.17425 0.81422 0.72890 0.62400 0.86976 0.87808 0.93757 0.04722 0.13034 0.20616 1.17442 0.81422 0.74529 0.61257 0.86344 0.80976 0.90767 0.10157 0.11254 0.16824 1.17440 0.81420 0.74691 0.62141 0.86494 0.77960 0.95110 0.10422 0.08116 0.19110 1.17458 0.81407 0.75629 0.54463 0.73057 0.94267 0.82745 -0.03669 0.01573 0.25494 1.17439 0.81418 0.75021 0.48421 0.88667 0.93256 0.78917 0.00948 0.11644 0.24196 0.50792 0.24338 0.50623 0.26291 0.51601 0.25465 0.51315 0.28997 0.50964 0.28365 0.51236 0.25058 0.50818 0.24711 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O C C C C C H H H H H H H -0.073480 -0.248011 -0.410510 -0.309727 -0.329033 -0.024228 -0.199271 0.248698 0.230862 0.229334 0.196888 0.206714 0.237060 0.244704 0.00000 -3.32095708e-01 3.84613571e-02 -4.39391202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8441 0.0978 -1.1168 1.4033 -57.6574 -41.2710 -49.3117 0.5615 1.9973 0.0539 -8.2440 8.1423 0.1017 0.5615 1.9973 0.0539 -51.3901 -4.9658 1.4644 -22.6794 -1.4624 -3.4098 -19.0384 0.7039 0.9580 0.5868 -960.8125 -303.5485 -79.0994 -3.7242 -1.6101 -6.2366 -1.7318 -4.3653 -0.4548 -194.5537 -169.0396 -65.6705 -1.3219 -6.5074 2.3029 0 -729.5414299 5.685E-9 3.663E-4 -6.1292331,6.0536371,0.075596,0.4174588,1.4849596,0.0400835 C01 [X(C5H7Cl1O1)] -0.3320957 0.0384614 -0.4393912 @ 0.000327518 -0.000010074 0.000017148 0.000207979 -0.000120197 0.000155201 0.000854881 -0.000427389 -0.000054631 -0.000261956 0.000275464 -0.000420055 -0.000226469 -0.000129778 -0.000218690 -0.001566525 0.000487837 -0.000097701 0.001000408 -0.000326361 0.000028001 -0.000000639 0.000080086 0.000020997 0.000096554 -0.000064746 0.000127933 -0.000143294 -0.000264106 0.000126729 -0.000027536 0.000028206 0.000067685 0.000007980 0.000140732 0.000105360 -0.000121310 0.000175639 0.000086340 -0.000147591 0.000154688 0.000055684 111.50590000000001 AuxInfo=1/0/N:7,3,5,4,6,1,2/CRV:1.3,5.3/rA:14ClOCCCC3C3HHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000287947 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H7ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 111.50590000000001 0 1 AuxInfo=1/0/N:7,3,5,4,6,1,2/CRV:1.3,5.3/rA:14ClOCCCC3C3HHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18654.inp" -scrdir="/scratch/" chk=000287947-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 000287947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 (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| 0.001616 0.000376 0.016762 0.007536 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.029555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 352.5953944790 92 208 92 31 31 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 0 111.50590000000001 AuxInfo=1/0/N:7,3,5,4,6,1,2/CRV:1.3,5.3/rA:14ClOCCCC3C3HHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.640618 0.000000 2.833715 2.491969 0.000000 4.169664 1.470417 1.547381 0.000000 4.208298 1.466596 2.976507 2.428854 0.000000 1.837741 2.812862 1.509224 2.485524 2.496500 0.000000 2.777668 2.499669 2.528870 2.812323 1.520638 1.350657 0.000000 3.174631 2.868286 1.106489 2.198969 3.548185 2.154725 3.155146 0.000000 2.920295 3.432702 1.106903 2.183000 3.893056 2.160524 3.323665 1.782662 0.000000 5.016204 2.057709 2.199980 1.101781 3.342551 3.442735 3.863901 2.465123 2.627861 0.000000 4.423147 2.125101 2.189356 1.111828 2.669633 2.846080 3.040452 3.102228 2.440798 1.804043 0.000000 4.797939 2.124937 3.635095 2.854774 1.114666 3.172059 2.165743 4.393551 4.365700 3.756269 2.656324 0.000000 4.842484 2.053613 3.827814 3.330345 1.104824 3.265398 2.169079 4.176488 4.833329 4.099310 3.707501 1.793895 0.000000 2.931580 3.485259 3.529186 3.894409 2.248420 2.140499 1.095635 4.108855 4.222857 4.955322 4.012230 2.653053 2.563477 0.000000 C5H7ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:7,3,5,4,6,1,2/CRV:1.3,5.3/rA:14ClOCCCC3C3HHHHHHH/rB:;;s2s3;s2;s1s3;s5s6;s3;s3;s4;s4;s5;s5;s7;/rC:;;;;;;;;;;;;;; 4.7891665 1.3627375 1.1013774 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= 1830 NPrTT= 8945 LenC2= 1774 LenP2D= 6488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 92 RedAO= T EigKep= 2.37D-03 NBF= 92 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92 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= 91 91 91 91 91 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -729.420552275651 -729.430601967071 -0.010049691421 -729.523399054980 -0.092797087909 -729.521952123547 0.001446931433 -729.539436742589 -0.017484619042 -729.541429675306 -0.001992932717 -729.541468167828 -0.000038492522 -729.541472300726 -0.000004132898 -729.541435484139 0.000036816587 -729.541435585932 -0.000000101792 -729.541435625501 -0.000000039570 -729.541435695655 -0.000000070153 -729.541435699879 -0.000000004224 -729.541435700278 -0.000000000399 -729.541435700325 -0.000000000047 -729.541435700325 0.000000000000 -729.541435700325 0.000000000000 -729.541435700 17 7.269271838249e+02 -2.427143171952e+03 6.180791579480e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10113349. IVT= 45226 IEndB= 45226 NGot= 939524096 MDV= 930326090 LenX= 930326090 LenY= 930317185 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= 4278 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10099195. 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= 4278 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= 4.20D-15 2.22D-09 XBig12= 1.05D+02 4.41D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 1.99D+01 9.63D-01. 42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 1.75D-01 7.71D-02. 42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 1.68D-04 2.26D-03. 26 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 1.10D-08 1.31D-05. 3 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 6.50D-13 1.48D-07. 1 vectors produced by pass 6 Test12= 4.20D-15 2.22D-09 XBig12= 1.75D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 198 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.886 -6.305 67.520 -1.164 1.347 40.657 134.516 -22.440 118.611 -0.249 4.455 64.597 (Enter /mnt/data/applications/G09/g09/l716.exe) PT216S 2018-04-15T00:35:11.000+02:00 -100.69908 -18.77134 -9.96716 -9.95983 -9.95527 -9.92061 -9.91900 -9.17809 -7.00358 -6.99036 -6.98993 -0.94436 -0.79275 -0.71344 -0.70738 -0.60030 -0.58105 -0.47682 -0.45227 -0.43801 -0.42741 -0.39703 -0.36904 -0.36692 -0.35452 -0.33320 -0.29376 -0.27202 -0.26464 -0.22049 -0.21348 -0.03274 -0.01917 0.05415 0.09234 0.10405 0.11266 0.12821 0.13636 0.14909 0.16054 0.17362 0.18856 0.20275 0.22748 0.26302 0.27438 0.28534 0.30166 0.31529 0.33451 0.34646 0.34960 0.36434 0.38091 0.41854 0.42480 0.44823 0.49509 0.52972 0.58430 0.62234 0.69316 0.69920 0.73736 0.79487 0.81556 0.85820 0.89801 0.90945 0.95717 0.99226 1.02454 1.06434 1.08253 1.09004 1.13430 1.18807 1.30098 1.36235 1.67100 5.88274 5.90455 5.91132 8.76531 22.32697 22.51513 22.55038 22.62656 22.68586 41.50916 217.65987 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl O C C C C C H H H H H H H -0.073477 -0.247996 -0.410537 -0.309756 -0.329042 -0.024220 -0.199253 0.248705 0.230867 0.229340 0.196897 0.206713 0.237061 0.244698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O C C C C C -0.073477 -0.247996 0.069035 0.116481 0.114732 -0.024220 0.045445 0.00000 -3.38801134e-01 -3.68929754e-02 4.34393612e-01 7.98862843e+01 -6.30514381e+00 6.75203777e+01 -1.16367718e+00 1.34664989e+00 4.06574239e+01 -18.0532 -5.4233 0.0025 0.0029 0.0033 11.7814 113.8517 227.5718 262.3481 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 113.8343 227.5695 262.3435 295.0230 344.2220 410.4007 510.6622 572.7200 754.7639 793.3411 807.5789 914.1314 946.6866 958.8805 1003.1500 1028.0104 1066.5249 1095.4539 1181.4503 1199.9052 1248.6019 1277.8848 1323.7709 1326.6296 1369.2945 1446.5923 1453.4661 1464.9409 1686.3518 2918.2169 2954.5133 2995.0098 3045.3137 3049.7356 3089.7144 3151.9146 3.4627 2.3379 5.5326 2.3933 7.3125 2.3190 3.9040 6.3304 2.5912 1.9299 1.5875 2.5921 3.6315 2.5522 1.9703 2.3655 2.0239 3.5961 1.0759 1.2131 1.2560 1.3636 1.4112 1.3808 1.3025 1.0932 1.0812 1.0877 7.2985 1.0696 1.0689 1.0595 1.0911 1.1006 1.0971 1.0932 0.0264 0.0713 0.2243 0.1227 0.5105 0.2301 0.5998 1.2234 0.8697 0.7156 0.6100 1.2762 1.9175 1.3826 1.1682 1.4729 1.3564 2.5426 0.8848 1.0291 1.1537 1.3119 1.4570 1.4318 1.4388 1.3479 1.3458 1.3753 12.2287 5.3666 5.4973 5.5997 5.9616 6.0311 6.1705 6.3987 4.2795 1.0807 2.2251 11.8114 4.6185 6.0422 10.9822 38.9209 6.0411 13.0266 26.4437 1.2398 5.7497 30.0123 4.4615 29.7087 12.4702 49.0656 2.0706 20.6021 3.7450 6.8095 20.7611 30.0046 1.3222 11.7665 4.9795 6.4930 32.7065 71.4793 70.3825 17.0443 24.6145 16.1903 29.4622 2.6392 17 8 6 6 6 6 6 1 1 1 1 1 1 1 0.01 -0.01 0.11 -0.09 -0.03 0.19 -0.02 0.02 -0.26 0.08 0.00 0.09 0.00 0.02 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