Gaussian 09 GINC-KIMIK2027 CBGUSER 000095743 EM64L-G09RevD.01 5-Oct-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 159.5487 0 1 AuxInfo=1/0/N:8,4,10,11,7,9,3,6,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20ClO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s4;s6;s7;s9s10;s4;s4;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16951.inp" -scrdir="/scratch/" chk=000095743.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 000095743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 4 6 7 7 8 8 8 9 9 10 10 11 6 5 5 6 7 5 8 12 13 9 10 14 15 16 17 11 18 11 19 20 1.7273 1.2088 1.5052 1.3972 1.4029 1.5137 1.5243 1.1081 1.1133 1.3966 1.3976 1.0924 1.0962 1.096 1.1006 1.3982 1.0899 1.3996 1.0896 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 5 8 8 12 2 2 3 1 1 3 3 3 10 4 4 4 15 15 16 6 6 11 7 7 11 9 9 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 8 12 13 12 13 13 3 4 4 3 9 9 10 14 14 15 16 17 16 17 17 11 18 18 11 19 19 10 20 20 122.7244 118.7971 118.4695 110.7938 111.7194 108.2807 110.4027 109.8864 105.5992 120.6085 123.2676 116.1077 119.5034 118.4446 122.048 120.3 119.3872 120.3109 111.7924 111.1997 111.1014 107.6482 107.2822 107.6089 118.7019 120.5472 120.7507 120.2158 119.8352 119.9473 120.2552 119.7137 120.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 1 1 3 3 3 3 14 14 6 6 18 18 7 7 19 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 4 2 4 1 9 1 9 10 14 10 14 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 125.6761 -55.7414 -53.2227 125.3598 -0.3602 -179.6284 178.542 -0.7262 -179.9051 0.5918 1.1487 -178.3544 44.5262 -134.0147 168.0764 -10.4644 -76.0472 105.412 67.7691 -171.8808 -52.0476 -56.5349 63.8151 -176.3517 -172.6161 -52.266 67.5672 -179.3723 0.4494 -0.0967 179.725 -0.7619 179.6993 178.7365 -0.8023 0.5061 -179.7895 -179.3152 0.3892 -0.0822 -179.7856 179.4561 -0.2474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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= 3916 NPrTT= 19563 LenC2= 3703 LenP2D= 12804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.55D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00447 0.00714 0.01519 0.01918 0.02089 0.02102 0.02104 0.02107 0.02120 0.02129 0.02302 0.03304 0.04070 0.05324 0.05593 0.05652 0.09447 0.12841 0.15377 0.15893 0.15968 0.16001 0.16006 0.16076 0.16467 0.21879 0.22126 0.22716 0.23060 0.24440 0.25086 0.26143 0.27554 0.30307 0.31814 0.32185 0.32798 0.33652 0.33997 0.34181 0.34513 0.34792 0.34812 0.34901 0.37661 0.40696 0.43109 0.44547 0.45472 0.46174 0.49540 0.65560 0.86415 RFO step: Lambda=-6.88401739D-08. 1 2 3 0.00177053 0.00000347 0.00000000 0.00000116 0.00000023 0.00000023 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 D43 3.47097 2.39237 2.87823 2.68433 2.70007 2.88428 2.90820 2.09234 2.09490 2.66689 2.65447 2.06946 2.08608 2.08731 2.08385 2.66525 2.06671 2.67331 2.06855 2.06939 2.25152 2.00461 2.02706 1.96990 1.90664 1.88583 1.94340 1.92573 1.82600 2.06094 2.09599 2.12571 2.15353 1.99382 2.13543 2.13769 2.02834 2.11714 1.94112 1.92170 1.93726 1.89424 1.86961 1.89837 2.09004 2.08650 2.10664 2.08781 2.09466 2.10072 2.08825 2.08666 2.10826 2.89664 -0.28046 -0.24738 2.85870 -0.04166 3.13272 3.10239 -0.00642 -3.12689 0.01927 0.01260 -3.12443 0.16929 -2.93609 2.34136 -0.76402 -1.96498 1.21282 1.07011 -3.11269 -1.00964 -1.08170 1.01868 3.12174 -3.10134 -1.00096 1.10210 -3.11680 0.02082 -0.00522 3.13240 -0.00703 3.13460 3.12978 -0.01178 0.01119 -3.13609 -3.12638 0.00952 -0.00524 -3.14107 3.13632 0.00049 -0.00006 0.00008 0.00004 0.00001 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00009 -0.00004 -0.00005 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00007 0.00010 0.00005 0.00014 -0.00011 -0.00012 0.00001 0.00005 0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00013 -0.00005 -0.00008 -0.00018 0.00021 0.00000 -0.00011 0.00019 -0.00010 0.00018 -0.00017 0.00000 0.00006 -0.00004 -0.00002 0.00007 -0.00011 0.00004 0.00014 -0.00009 -0.00012 0.00002 -0.00001 0.00007 0.00007 -0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00003 0.00005 -0.00002 0.00193 0.00245 0.00197 0.00250 0.00010 0.00000 0.00006 -0.00004 -0.00015 -0.00018 -0.00011 -0.00015 -0.00164 -0.00219 -0.00176 -0.00231 -0.00177 -0.00232 -0.00023 -0.00017 -0.00022 -0.00028 -0.00022 -0.00028 -0.00021 -0.00015 -0.00021 0.00007 0.00000 0.00016 0.00009 0.00014 0.00016 0.00018 0.00020 -0.00013 -0.00003 -0.00005 0.00004 -0.00002 -0.00012 -0.00003 -0.00013 -0.00019 0.00003 0.00004 0.00001 0.00005 0.00001 0.00008 0.00000 -0.00002 0.00002 -0.00005 0.00000 -0.00004 0.00000 0.00003 -0.00010 0.00002 0.00005 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00001 -0.00011 0.00007 0.00000 0.00004 -0.00002 0.00007 -0.00003 -0.00004 0.00004 0.00004 -0.00007 0.00000 -0.00007 0.00007 -0.00003 0.00012 0.00002 -0.00003 -0.00004 -0.00003 0.00007 -0.00009 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00003 -0.00002 0.00107 0.00093 0.00062 0.00047 -0.00024 -0.00057 0.00022 -0.00011 0.00029 0.00023 -0.00011 -0.00016 -0.00059 -0.00044 -0.00066 -0.00051 -0.00070 -0.00056 -0.00039 -0.00037 -0.00032 -0.00025 -0.00023 -0.00019 -0.00026 -0.00024 -0.00019 -0.00009 -0.00007 0.00022 0.00023 0.00022 0.00022 0.00028 0.00027 -0.00010 0.00001 -0.00012 -0.00001 -0.00011 -0.00022 -0.00011 -0.00021 -0.00018 0.00009 0.00014 0.00006 0.00018 -0.00010 -0.00003 0.00001 0.00002 0.00007 -0.00008 0.00000 -0.00002 0.00000 0.00002 -0.00013 0.00003 0.00005 0.00001 -0.00001 0.00017 -0.00011 -0.00006 -0.00017 0.00009 0.00007 -0.00011 0.00024 -0.00012 0.00025 -0.00020 -0.00004 0.00011 0.00000 -0.00009 0.00006 -0.00017 0.00011 0.00011 0.00003 -0.00011 -0.00001 -0.00006 0.00004 0.00014 -0.00014 0.00000 -0.00001 0.00009 -0.00007 -0.00004 0.00009 -0.00005 0.00300 0.00338 0.00259 0.00297 -0.00014 -0.00057 0.00028 -0.00016 0.00014 0.00005 -0.00022 -0.00031 -0.00223 -0.00263 -0.00242 -0.00282 -0.00247 -0.00287 -0.00062 -0.00054 -0.00055 -0.00053 -0.00046 -0.00046 -0.00047 -0.00039 -0.00040 -0.00002 -0.00007 0.00038 0.00032 0.00037 0.00037 0.00046 0.00047 -0.00023 -0.00003 -0.00017 0.00003 -0.00013 -0.00034 -0.00014 -0.00034 3.47079 2.39246 2.87837 2.68439 2.70026 2.88418 2.90816 2.09235 2.09492 2.66696 2.65440 2.06946 2.08606 2.08731 2.08387 2.66512 2.06674 2.67336 2.06855 2.06938 2.25169 2.00449 2.02700 1.96973 1.90673 1.88591 1.94329 1.92597 1.82589 2.06120 2.09579 2.12567 2.15363 1.99381 2.13534 2.13776 2.02816 2.11725 1.94123 1.92172 1.93716 1.89422 1.86955 1.89840 2.09018 2.08636 2.10664 2.08779 2.09475 2.10064 2.08822 2.08675 2.10821 2.89964 -0.27708 -0.24479 2.86167 -0.04180 3.13215 3.10266 -0.00658 -3.12675 0.01932 0.01238 -3.12474 0.16706 -2.93872 2.33894 -0.76684 -1.96746 1.20995 1.06949 -3.11324 -1.01019 -1.08223 1.01823 3.12128 -3.10181 -1.00135 1.10170 -3.11681 0.02075 -0.00484 3.13272 -0.00666 3.13497 3.13024 -0.01132 0.01096 -3.13612 -3.12655 0.00955 -0.00537 -3.14141 3.13618 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000022 0.009363 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.176024e-08 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 3 3 3 4 4 4 4 6 7 7 8 8 8 9 9 10 10 11 6 5 5 6 7 5 8 12 13 9 10 14 15 16 17 11 18 11 19 20 1.8368 1.266 1.5231 1.4205 1.4288 1.5263 1.539 1.1072 1.1086 1.4113 1.4047 1.0951 1.1039 1.1046 1.1027 1.4104 1.0937 1.4147 1.0946 1.0951 -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 5 5 6 5 5 5 8 8 12 2 2 3 1 1 3 3 3 10 4 4 4 15 15 16 6 6 11 7 7 11 9 9 10 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 6 7 7 8 12 13 12 13 13 3 4 4 3 9 9 10 14 14 15 16 17 16 17 17 11 18 18 11 19 19 10 20 20 129.0026 114.8554 116.1418 112.8671 109.2424 108.0504 111.3487 110.336 104.6223 118.0834 120.0911 121.7941 123.3879 114.2372 122.3511 122.4809 116.2152 121.3034 111.2179 110.1051 110.9971 108.5317 107.1206 108.7685 119.7503 119.5477 120.7015 119.6225 120.0154 120.3622 119.6481 119.5569 120.7942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D42 6 6 7 7 5 5 7 7 5 5 6 6 8 8 12 12 13 13 5 5 5 12 12 12 13 13 13 1 1 3 3 3 3 14 14 6 6 18 18 7 7 19 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 4 2 4 1 9 1 9 10 14 10 14 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 165.9654 -16.0693 -14.1736 163.7917 -2.3868 179.4916 177.7537 -0.3679 -179.1575 1.104 0.7222 -179.0164 9.6998 -168.2254 134.1499 -43.7753 -112.5852 69.4895 61.3126 -178.3443 -57.8479 -61.9768 58.3663 178.8626 -177.6938 -57.3506 63.1457 -178.5793 1.193 -0.2993 179.473 -0.4025 179.5993 179.3229 -0.6752 0.6412 -179.6848 -179.1285 0.5455 -0.3004 -179.9703 179.6977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:8,4,10,11,7,9,3,6,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20ClO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s4;s6;s7;s9s10;s4;s4;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.993489 0.000000 2.704254 2.362170 0.000000 3.089293 2.400017 2.561689 0.000000 3.070759 1.208835 1.505207 1.513705 0.000000 1.727345 3.487414 1.397194 3.161597 2.547868 0.000000 3.999266 2.980358 1.402856 3.660459 2.503597 2.406002 0.000000 4.607200 2.895811 3.730596 1.524273 2.500585 4.580220 4.504896 0.000000 2.689290 4.698236 2.444067 4.485963 3.836262 1.396591 2.807474 5.851276 0.000000 4.501386 4.324051 2.428903 4.842608 3.795443 2.774193 1.397575 5.782218 2.426112 0.000000 3.986585 5.027286 2.809786 5.176884 4.314630 2.404370 2.425096 6.354602 1.398194 1.399648 0.000000 2.874941 3.287706 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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 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 H 1S 2S 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 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 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 H 1S|2S|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 0.74381 1.22404 0.97447 1.00951 1.08822 0.92546 1.80013 1.79057 1.79839 0.22685 0.22792 0.22750 0.89716 0.77290 0.86984 0.86594 0.68923 0.86331 1.13247 0.85918 0.97700 0.84477 1.31263 0.95105 1.13586 0.38649 0.33421 0.21931 1.17431 0.81385 0.75642 0.38240 0.91255 0.87469 0.84060 -0.08633 -0.08915 -0.00050 1.17424 0.81420 0.72738 0.62277 0.88817 0.91582 0.88719 0.10128 0.17568 0.15190 1.17457 0.81375 0.79270 0.34569 0.92315 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-8.3147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.5487 AuxInfo=1/0/N:8,4,10,11,7,9,3,6,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20ClO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s4;s6;s7;s9s10;s4;s4;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.646421 0.000000 2.874552 2.395408 0.000000 3.142072 2.422782 2.664394 0.000000 3.408314 1.265985 1.523095 1.526293 0.000000 1.836759 3.733220 1.420486 3.244333 2.657229 0.000000 4.158952 2.741686 1.428816 3.894345 2.488132 2.418217 0.000000 4.619887 2.785840 3.980805 1.538952 2.554110 4.753584 4.994447 0.000000 2.737436 4.864793 2.480897 4.646177 3.932918 1.411257 2.806655 6.143940 0.000000 4.641875 4.141429 2.484008 5.121168 3.815800 2.810509 1.404687 6.328492 2.442209 0.000000 4.076026 5.029790 2.871343 5.428946 4.386671 2.440537 2.436968 6.820344 1.410389 1.414652 0.000000 2.813029 3.204382 2.840806 1.107216 2.160876 3.103843 4.103219 2.198846 4.424203 5.176193 5.308215 0.000000 2.706123 3.077372 2.995263 1.108571 2.146403 3.244257 4.336446 2.187027 4.633920 5.458976 5.582380 1.753447 0.000000 5.020497 2.308146 2.150160 4.084294 2.583953 3.397095 1.095111 4.889651 3.901327 2.184242 3.439984 4.451736 4.662383 0.000000 5.251071 2.834912 4.223848 2.194690 2.838356 5.139948 5.028501 1.103904 6.461172 6.365522 6.987398 2.570624 3.110766 4.782025 0.000000 4.879562 3.875535 4.822188 2.181065 3.504107 5.376627 5.951933 1.104556 6.773492 7.237453 7.593893 2.531332 2.510168 5.936717 1.792686 0.000000 5.183828 2.665940 4.308813 2.191016 2.807736 5.208402 5.197517 1.102727 6.587761 6.574395 7.176423 3.115855 2.559863 4.954961 1.775196 1.794391 0.000000 2.799815 5.842339 3.460699 5.312411 4.822568 2.170255 3.900154 6.843817 1.093655 3.439336 2.181823 4.979676 5.158861 4.994618 7.231378 7.350121 7.338865 0.000000 5.736143 4.752994 3.468707 6.045299 4.657449 3.905090 2.170180 7.142534 3.437363 1.094628 2.182864 6.139569 6.443758 2.521296 7.083074 8.104793 7.324341 4.350629 0.000000 4.905832 6.094092 3.966357 6.505569 5.481301 3.430737 3.435114 7.908282 2.170743 2.187833 1.095073 6.335826 6.627739 4.356889 8.061079 8.665729 8.270842 2.509004 2.528579 0.000000 1.3376717 0.7516864 0.4897321 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= 134 134 134 134 134 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= 3916 NPrTT= 19563 LenC2= 3677 LenP2D= 12659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.98D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.718216449771 -882.699581860306 0.018634589465 -882.890010972063 -0.190429111757 -882.926514774747 -0.036503802685 -882.973850375191 -0.047335600444 -882.975051881434 -0.001201506242 -882.975267685319 -0.000215803886 -882.975287251996 -0.000019566677 -882.975290045617 -0.000002793621 -882.975359151310 -0.000069105693 -882.975359235635 -0.000000084325 -882.975359242521 -0.000000006886 -882.975359405942 -0.000000163421 -882.975359416502 -0.000000010560 -882.975359417179 -0.000000000677 -882.975359417212 -0.000000000032 -882.975359417202 0.000000000010 -882.975359417 17 8.802178000855e+02 -3.401936286915e+03 9.767448083005e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.05437019e-01 -6.11937841e-01 -7.47075420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014629140 0.039938124 -0.022529061 0.031582213 0.002170417 0.069955548 0.004203550 -0.001950943 0.004364571 0.005421344 0.005735955 -0.012794898 -0.032334151 -0.000492738 -0.062008977 -0.012939800 -0.021152527 0.008081260 0.002057240 -0.005702696 0.007368063 0.010626898 -0.002361315 0.003116649 -0.005454894 0.002993835 -0.003249810 -0.004086882 -0.009329327 0.005774455 -0.010769770 -0.002193044 -0.001347656 -0.000459432 0.000814596 0.003344561 0.000122050 -0.003473952 0.002006913 0.001852887 -0.000271938 0.001091953 -0.001923953 -0.005836799 0.000043002 0.002767607 0.000745041 -0.004718078 0.000374557 0.001230297 0.002053872 -0.000898444 0.002303332 -0.001510226 -0.001597686 -0.002928367 0.001547788 -0.003172473 -0.000237954 -0.000589928 0.069955548 0.015661907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.989630329301 -882.989730682227 -0.000100352926 -882.989731035746 -0.000000353519 -882.989731169370 -0.000000133625 -882.989600519832 0.000130649538 -882.989600563817 -0.000000043984 -882.989600548472 0.000000015345 -882.989600699452 -0.000000150981 -882.989600721077 -0.000000021625 -882.989600721289 -0.000000000212 -882.989600721322 -0.000000000033 -882.989600721329 -0.000000000007 -882.989600721 12 8.795196189094e+02 -3.368848224667e+03 9.606990784504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 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 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 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 -100.716887 -18.759844 -9.998510 -9.988756 -9.944596 -9.935365 -9.934666 -9.927568 -9.927231 -9.906974 -9.882585 -9.196071 -7.021743 -7.008315 -7.007625 -0.956674 -0.823976 -0.773968 -0.716979 -0.699284 -0.683217 -0.606614 -0.563685 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22.647231 22.657650 22.661894 22.752832 41.534938 217.759394 137.016777 29.116992 15.956444 15.956018 15.954069 15.955675 15.954724 15.954751 15.954973 15.956073 15.957350 21.397919 20.479068 20.497034 20.497241 2.610031 1.915094 2.264358 1.666063 1.487743 1.976412 1.514737 1.600770 1.498703 1.454788 1.468877 1.328501 1.486266 0.998235 1.461309 1.460916 1.800921 1.203475 1.440324 1.512891 1.488518 1.546424 1.382071 1.513144 1.421358 2.325328 1.338364 1.647228 2.341852 1.769174 1.482315 2.648188 1.782297 1.706138 1.158678 1.410867 1.192317 1.164602 1.237746 1.451948 1.466033 1.183747 1.140186 1.337831 1.235148 1.074967 1.279819 1.213244 1.297979 1.394479 1.451052 1.470367 1.400395 1.509553 1.344398 1.399107 1.795312 2.036213 1.494320 1.564311 1.454711 1.811360 1.724079 1.607209 1.807553 2.092711 1.702721 2.017834 2.231847 2.211092 2.129313 1.699160 2.584304 2.442800 2.867546 2.210155 3.205583 2.159966 2.157183 2.921737 3.081936 2.656245 2.390996 2.415906 2.583412 2.731363 2.804639 3.012893 3.098718 2.980475 2.939563 3.003102 3.042116 3.024775 2.578993 2.776829 2.634000 2.877255 2.835220 3.087023 2.711422 3.094456 2.732301 2.767400 2.956925 5.132716 16.516928 16.578949 16.511228 34.887592 57.411631 57.411900 57.406998 57.407389 57.399770 57.394091 57.390279 57.382606 57.381903 105.845020 561.990243 8.795196189094D+02 PT1194.300S Thu Oct 5 02:02:12 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 O C C C C C C C C C H H H H H H H H H 0.004759 -0.152986 0.421152 -0.458625 0.092455 -0.344183 -0.363407 -0.706196 -0.227343 -0.232767 -0.214605 0.239172 0.249483 0.261430 0.217665 0.226739 0.248019 0.259514 0.239819 0.239905 0.00000 -9.93536 -9.93467 -9.92757 -9.92723 -9.90697 -9.88259 -9.19607 -7.02174 -7.00832 -7.00763 -0.95667 -0.82398 -0.77397 -0.71698 -0.69928 -0.68322 -0.60661 -0.56368 -0.56203 -0.50487 -0.46384 -0.44103 -0.42717 -0.41472 -0.41057 -0.39615 -0.37298 -0.36709 -0.35073 -0.33220 -0.32883 -0.32530 -0.31722 -0.30765 -0.29533 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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 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 -100.71689 -18.75984 -9.99851 -9.98876 -9.94460 -9.93536 -9.93467 -9.92757 -9.92723 -9.90697 -9.88259 -9.19607 -7.02174 -7.00832 -7.00763 -0.95667 -0.82398 -0.77397 -0.71698 -0.69928 -0.68322 -0.60661 -0.56368 -0.56203 -0.50487 -0.46384 -0.44103 -0.42717 -0.41472 -0.41057 -0.39615 -0.37298 -0.36709 -0.35073 -0.33220 -0.32883 -0.32530 -0.31722 -0.30765 -0.29533 -0.27544 -0.24946 -0.23780 -0.21050 -0.10306 -0.06030 -0.03405 -0.02281 0.08261 0.09028 0.10442 0.11299 0.12368 0.12514 0.15169 0.15253 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0.98704 1.06743 0.42034 0.32592 0.27495 1.17437 0.81386 0.75164 0.46997 0.90537 0.84702 0.84588 -0.08442 -0.04988 -0.05308 1.17425 0.81418 0.72587 0.63711 0.87099 0.91650 0.89574 0.07355 0.18495 0.17934 1.17467 0.81376 0.79306 0.37449 0.90942 0.71024 0.82247 0.01735 0.15549 0.07489 1.17452 0.81378 0.74326 0.75602 0.91359 0.80009 0.80299 0.08354 0.09428 0.10950 1.17442 0.81399 0.75804 0.55843 0.93357 0.83555 0.82935 0.04810 0.19056 0.18360 1.17423 0.81437 0.72408 0.69413 0.85556 0.92123 0.93161 0.14010 0.21520 0.21140 1.17439 0.81406 0.75531 0.51261 0.89682 0.86120 0.85767 -0.01618 0.18312 0.18417 1.17440 0.81415 0.75458 0.53028 0.92184 0.84566 0.84454 0.01478 0.16827 0.16620 1.17445 0.81413 0.76031 0.52817 0.94717 0.82363 0.82395 0.14880 0.09885 0.09685 0.50658 0.25157 0.50372 0.24859 0.50732 0.20715 0.50938 0.26660 0.51059 0.27718 0.50843 0.25555 0.51094 0.22945 0.51436 0.24556 0.51424 0.24497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl O C C C C C C C C C H H H H H H H H H -0.050586 -0.224858 0.379273 -0.472493 0.154159 -0.291598 -0.325612 -0.681912 -0.223182 -0.234700 -0.216305 0.241841 0.247686 0.285526 0.224029 0.212225 0.236021 0.259610 0.240079 0.240796 0.00000 -9.66976784e-01 3.75455814e-02 -4.37128257e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4578 0.0954 -1.1111 2.6990 -63.2449 -72.5589 -74.3894 4.2381 -5.0414 0.0047 6.8194 -2.4945 -4.3250 4.2381 -5.0414 0.0047 -45.0888 15.1380 71.0822 -7.1646 10.1536 12.3895 -8.4216 4.9024 27.2597 13.0090 -1750.4033 -515.8405 -591.9088 42.7570 35.8446 19.6794 193.1293 41.6554 199.9429 -399.3308 -412.5511 -175.9185 53.5822 -0.0501 17.3153 0 -882.9896007 8.615E-9 3.295E-5 5.0700916,-1.8545708,-3.2155208,3.1508998,-3.7481541,0.0035002 C01 [X(C9H9Cl1O1)] -0.9669768 0.0375456 -0.4371283 @ -0.000006878 -0.000036667 0.000047338 0.000077771 -0.000039808 0.000047574 0.000005302 0.000070264 -0.000055819 -0.000028593 0.000018826 0.000001269 -0.000001569 0.000002387 -0.000017323 0.000038634 0.000081062 -0.000074214 -0.000061450 -0.000044916 0.000038122 -0.000014733 -0.000030147 0.000001253 -0.000036393 -0.000078193 0.000057146 0.000035096 -0.000020475 0.000006877 -0.000004943 0.000058621 -0.000046283 0.000015069 0.000005660 -0.000001359 -0.000013196 0.000007190 0.000004318 0.000004213 -0.000002178 -0.000013194 0.000013610 -0.000000686 0.000003307 -0.000000513 -0.000004381 0.000003164 -0.000013834 0.000004447 0.000013903 0.000004520 0.000011650 -0.000011691 -0.000014217 0.000009752 -0.000000085 0.000002106 -0.000012408 -0.000004306 159.5487 AuxInfo=1/0/N:8,4,10,11,7,9,3,6,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20ClO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s4;s6;s7;s9s10;s4;s4;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000095743 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.5487 0 1 AuxInfo=1/0/N:8,4,10,11,7,9,3,6,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20ClO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s4;s6;s7;s9s10;s4;s4;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23547.inp" -scrdir="/scratch/" chk=000095743-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 000095743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000155 0.000046 0.032413 0.009250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.074076e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.6399317896 136 312 136 44 44 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 0 159.5487 AuxInfo=1/0/N:8,4,10,11,7,9,3,6,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20ClO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s4;s6;s7;s9s10;s4;s4;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.646421 0.000000 2.874552 2.395408 0.000000 3.142072 2.422783 2.664395 0.000000 3.408314 1.265986 1.523096 1.526293 0.000000 1.836759 3.733220 1.420485 3.244334 2.657229 0.000000 4.158951 2.741686 1.428816 3.894345 2.488132 2.418216 0.000000 4.619887 2.785840 3.980805 1.538952 2.554109 4.753584 4.994446 0.000000 2.737436 4.864793 2.480896 4.646177 3.932918 1.411257 2.806655 6.143940 0.000000 4.641875 4.141429 2.484008 5.121169 3.815800 2.810509 1.404687 6.328492 2.442209 0.000000 4.076026 5.029790 2.871343 5.428946 4.386671 2.440537 2.436968 6.820344 1.410388 1.414653 0.000000 2.813029 3.204383 2.840806 1.107217 2.160876 3.103843 4.103219 2.198847 4.424204 5.176193 5.308215 0.000000 2.706123 3.077372 2.995263 1.108572 2.146402 3.244257 4.336446 2.187027 4.633920 5.458976 5.582380 1.753448 0.000000 5.020496 2.308145 2.150160 4.084293 2.583952 3.397094 1.095112 4.889650 3.901327 2.184242 3.439984 4.451736 4.662382 0.000000 5.251071 2.834912 4.223848 2.194690 2.838356 5.139948 5.028501 1.103904 6.461172 6.365522 6.987399 2.570624 3.110766 4.782025 0.000000 4.879562 3.875536 4.822188 2.181065 3.504107 5.376627 5.951933 1.104557 6.773493 7.237453 7.593894 2.531332 2.510169 5.936716 1.792685 0.000000 5.183828 2.665941 4.308814 2.191016 2.807736 5.208402 5.197518 1.102726 6.587761 6.574395 7.176424 3.115855 2.559863 4.954961 1.775195 1.794390 0.000000 2.799814 5.842339 3.460699 5.312412 4.822568 2.170255 3.900154 6.843816 1.093655 3.439337 2.181823 4.979676 5.158861 4.994618 7.231378 7.350121 7.338865 0.000000 5.736143 4.752993 3.468706 6.045299 4.657449 3.905090 2.170180 7.142534 3.437363 1.094628 2.182864 6.139568 6.443758 2.521296 7.083074 8.104793 7.324342 4.350630 0.000000 4.905832 6.094092 3.966357 6.505569 5.481302 3.430737 3.435114 7.908282 2.170743 2.187834 1.095073 6.335826 6.627739 4.356890 8.061080 8.665730 8.270842 2.509004 2.528580 0.000000 C9H9ClO 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 0 159.5487 AuxInfo=1/0/N:8,4,10,11,7,9,3,6,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:20ClO1C3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s4;s6;s7;s9s10;s4;s4;s7;s8;s8;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.3376719 0.7516864 0.4897321 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= 3916 NPrTT= 19563 LenC2= 3677 LenP2D= 12659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 7.98D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -882.737701741374 -882.038439568763 0.699262172611 -882.682712884195 -0.644273315432 -882.972042857545 -0.289329973350 -882.976898886891 -0.004856029346 -882.988815270298 -0.011916383407 -882.989405035073 -0.000589764775 -882.989531841862 -0.000126806788 -882.989573177880 -0.000041336018 -882.989587966534 -0.000014788654 -882.989591623495 -0.000003656962 -882.989554478612 0.000037144883 -882.989554255840 0.000000222772 -882.989554625601 -0.000000369761 -882.989554719226 -0.000000093624 -882.989554759122 -0.000000039897 -882.989554761147 -0.000000002025 -882.989554761229 -0.000000000083 -882.989554761248 -0.000000000018 -882.989554761228 0.000000000020 -882.989554761 20 8.795197624000e+02 -3.368848369157e+03 9.606991202062e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 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= 6.43D-15 1.59D-09 XBig12= 2.81D+02 1.12D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.43D-15 1.59D-09 XBig12= 7.57D+01 1.48D+00. 60 vectors produced by pass 2 Test12= 6.43D-15 1.59D-09 XBig12= 5.65D-01 1.00D-01. 60 vectors produced by pass 3 Test12= 6.43D-15 1.59D-09 XBig12= 4.50D-04 2.28D-03. 44 vectors produced by pass 4 Test12= 6.43D-15 1.59D-09 XBig12= 5.88D-08 2.22D-05. 5 vectors produced by pass 5 Test12= 6.43D-15 1.59D-09 XBig12= 5.55D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 6.43D-15 1.59D-09 XBig12= 1.06D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.424 -4.631 122.993 3.793 0.522 52.834 254.727 4.594 268.265 14.527 5.230 82.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT605.900S Thu Oct 5 02:04:51 2017 -100.71689 -18.75984 -9.99851 -9.98875 -9.94459 -9.93536 -9.93467 -9.92757 -9.92723 -9.90697 -9.88258 -9.19607 -7.02174 -7.00831 -7.00763 -0.95667 -0.82397 -0.77396 -0.71698 -0.69928 -0.68322 -0.60661 -0.56369 -0.56203 -0.50487 -0.46384 -0.44102 -0.42717 -0.41472 -0.41057 -0.39615 -0.37298 -0.36709 -0.35073 -0.33220 -0.32883 -0.32530 -0.31722 -0.30765 -0.29533 -0.27544 -0.24946 -0.23781 -0.21050 -0.10306 -0.06029 -0.03405 -0.02281 0.08261 0.09029 0.10443 0.11299 0.12369 0.12513 0.15169 0.15253 0.16871 0.17703 0.18651 0.19346 0.19515 0.20590 0.21492 0.23945 0.25149 0.25771 0.26742 0.27313 0.29064 0.29356 0.31214 0.31859 0.32101 0.33843 0.34970 0.35567 0.36123 0.37689 0.37889 0.39610 0.40318 0.40749 0.41959 0.44768 0.46358 0.47353 0.49930 0.50422 0.52090 0.54530 0.57847 0.59570 0.60577 0.63589 0.67312 0.68615 0.72133 0.73489 0.77013 0.77094 0.81532 0.86209 0.89689 0.90904 0.93472 0.94274 0.96593 0.98793 1.02504 1.08047 1.08599 1.10455 1.11530 1.12464 1.14648 1.18714 1.22218 1.28707 1.37233 1.44480 1.65823 5.87356 5.89993 5.95557 8.85174 22.26524 22.48887 22.54107 22.55658 22.59225 22.64723 22.65765 22.66190 22.75283 41.53494 217.75939 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 O C C C C C C C C C H H H H H H H H H -0.050616 -0.224893 0.379381 -0.472440 0.154190 -0.291563 -0.325667 -0.681879 -0.223211 -0.234697 -0.216325 0.241824 0.247655 0.285530 0.224009 0.212219 0.235999 0.259612 0.240053 0.240819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O C C C C C C C C C -0.050616 -0.224893 0.379381 0.017039 0.154190 -0.291563 -0.040136 -0.009653 0.036401 0.005356 0.024494 0.00000 9.40399380e-01 3.72149344e-01 3.23504490e-01 1.44423770e+02 -4.63135644e+00 1.22993054e+02 3.79260567e+00 5.22071214e-01 5.28343738e+01 -13.7989 -7.0511 -4.8881 -0.0028 0.0015 0.0021 15.4873 95.2323 121.1688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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