Gaussian 09 GINC-KIMIK2020 CBGUSER 000290631 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 156.09449999999998 0 1 AuxInfo=1/0/N:6,7,10,11,9,12,8,4,5,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3/rA:24OOOCCCCC3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s1s2s4;s4;s4;s3s5;s8;s2;s9;s3s11;s6;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22401.inp" -scrdir="/scratch/" chk=000290631.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 000290631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 4 5 5 10 8 12 5 6 7 8 13 14 15 16 17 18 9 11 19 20 21 22 12 23 24 1.4799 1.4546 1.4028 1.4511 1.4069 1.3972 1.5327 1.4998 1.4989 1.4711 1.0985 1.1039 1.0974 1.1038 1.0986 1.0968 1.3739 1.4407 1.0742 1.096 1.0934 1.0952 1.3707 1.0729 1.0671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 8 1 1 5 5 6 1 1 2 2 4 4 4 4 13 13 14 4 4 4 16 16 17 3 3 5 8 8 11 2 2 2 20 20 21 9 9 12 3 3 11 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 12 6 7 6 7 7 2 8 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 5 9 9 11 19 19 20 21 22 21 22 22 12 23 23 11 24 24 114.1276 105.483 114.272 114.8181 119.1797 119.4633 117.0105 113.2666 118.787 114.2724 113.533 126.4669 111.366 111.6216 111.4956 106.5968 107.9554 107.5681 111.2677 111.0709 111.7201 107.0005 107.3435 108.2269 116.6559 110.2698 133.0626 106.7615 127.3691 125.8686 109.6504 109.9442 102.2151 111.4391 111.5378 111.6691 106.7429 125.2073 128.0498 110.7425 112.9405 136.3166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 10 5 5 5 12 12 8 8 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 2 2 4 4 3 3 5 5 8 8 19 19 9 9 23 23 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 5 5 5 10 10 10 8 8 12 12 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 1 4 8 20 21 22 5 9 11 24 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 3 9 3 9 3 9 11 19 11 19 12 23 12 23 3 24 3 24 -63.147 -128.6071 76.228 55.996 -66.8545 174.4301 -179.0574 -0.1353 0.0755 -179.7205 -154.555 -3.1641 1.3536 152.7445 -87.4395 31.5724 151.9073 -152.6466 -33.6347 86.7002 50.8636 169.8755 -69.7896 -50.6968 68.394 -170.6561 14.8027 133.8935 -105.1566 171.223 -69.6861 51.2637 -23.5614 157.8227 -160.5218 20.8623 47.9092 -130.7067 0.1414 -179.5675 178.8228 -0.8861 -0.0913 179.9654 179.6232 -0.3201 0.0083 179.7363 179.9495 -0.3225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 23724 LenC2= 4459 LenP2D= 15569. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.76D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00769 0.00822 0.01151 0.01658 0.01682 0.01892 0.01976 0.02099 0.02318 0.03268 0.03558 0.03955 0.04530 0.05758 0.05835 0.05914 0.05997 0.10112 0.10599 0.12123 0.13453 0.15914 0.15984 0.16000 0.16000 0.16000 0.16001 0.16018 0.16057 0.16079 0.16197 0.17120 0.17145 0.19638 0.20155 0.22304 0.23517 0.24138 0.25350 0.26005 0.26778 0.30534 0.31056 0.32065 0.32822 0.33295 0.33573 0.33849 0.33944 0.34014 0.34088 0.34225 0.34300 0.35140 0.36446 0.36782 0.37269 0.38932 0.39198 0.40781 0.42313 0.44796 0.46655 0.48281 0.56087 RFO step: Lambda=-2.42067198D-07. 1 2 0.00094451 0.00000076 0.00000060 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.91780 2.83775 2.69934 2.79597 2.66841 2.65868 2.86240 2.86936 2.86933 2.81322 2.08838 2.07998 2.09028 2.07824 2.08897 2.09008 2.62383 2.73510 2.05551 2.08764 2.09119 2.07906 2.61600 2.05663 2.05304 1.97480 1.85960 1.99155 1.99423 2.10316 2.07827 2.02973 2.02531 2.04101 2.02236 1.95556 2.18624 1.91711 1.94646 1.92327 1.89243 1.88361 1.89956 1.93746 1.91559 1.92143 1.90713 1.89473 1.88663 2.08580 1.90901 2.28835 1.87184 2.18715 2.22416 1.91713 1.93930 1.83957 1.91688 1.92903 1.92086 1.86420 2.21496 2.20403 1.92014 2.01544 2.34759 -1.08310 -2.29439 1.32363 1.04728 -1.07733 3.12562 -3.13590 -0.00103 0.00043 -3.13598 -2.64622 -0.05218 0.08216 2.67620 -1.42916 0.66937 2.78105 -2.59373 -0.49519 1.61648 0.95007 3.04861 -1.12290 -0.83290 1.27721 -2.93136 0.32680 2.43691 -1.77166 3.07219 -1.10088 0.97374 -0.33879 2.81121 -2.73839 0.41161 0.93301 -2.20018 0.00121 -3.13107 3.13504 0.00276 -0.00092 3.14056 3.13110 -0.01060 0.00030 3.13534 -3.14119 -0.00615 -0.00004 0.00003 0.00012 -0.00004 -0.00003 -0.00006 -0.00008 0.00003 0.00002 -0.00006 -0.00004 0.00000 -0.00003 0.00000 -0.00004 -0.00003 -0.00007 -0.00004 -0.00006 -0.00004 -0.00005 -0.00001 -0.00007 -0.00006 -0.00008 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00025 0.00029 0.00045 -0.00007 0.00011 0.00007 -0.00038 0.00032 0.00026 -0.00004 -0.00005 -0.00005 0.00001 -0.00005 -0.00003 0.00000 -0.00004 -0.00007 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00000 -0.00002 -0.00022 -0.00010 0.00019 0.00022 -0.00002 0.00020 -0.00038 0.00003 -0.00001 0.00020 -0.00017 0.00007 -0.00015 -0.00014 -0.00020 0.00031 0.00001 0.00018 0.00000 -0.00019 -0.00025 0.00021 0.00029 -0.00005 0.00004 0.00003 -0.00007 0.00002 0.00002 -0.00004 0.00009 0.00000 0.00011 -0.00007 -0.00009 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00006 -0.00010 0.00104 0.00106 0.00085 -0.00136 -0.00133 -0.00136 0.00015 0.00026 -0.00066 -0.00016 0.00029 0.00046 -0.00036 -0.00019 -0.00125 -0.00105 -0.00104 -0.00162 -0.00141 -0.00141 -0.00111 -0.00091 -0.00091 -0.00123 -0.00109 -0.00143 -0.00082 -0.00068 -0.00101 -0.00136 -0.00122 -0.00155 -0.00042 -0.00056 -0.00024 -0.00038 -0.00051 -0.00065 0.00021 0.00003 0.00034 0.00016 -0.00061 -0.00027 -0.00043 -0.00009 0.00079 0.00016 0.00045 -0.00018 -0.00024 0.00004 0.00003 -0.00005 -0.00008 -0.00012 -0.00004 -0.00005 -0.00005 -0.00014 -0.00004 0.00005 -0.00009 0.00004 -0.00005 -0.00008 -0.00008 0.00002 -0.00008 -0.00007 -0.00008 -0.00001 -0.00006 -0.00010 -0.00010 -0.00003 0.00006 -0.00012 -0.00005 0.00015 0.00009 -0.00014 -0.00041 0.00001 0.00012 0.00005 0.00014 0.00002 0.00009 -0.00009 -0.00008 0.00011 -0.00005 0.00000 0.00004 0.00001 -0.00004 -0.00011 0.00010 -0.00005 -0.00001 0.00006 -0.00004 -0.00015 0.00019 -0.00006 -0.00009 -0.00017 0.00013 0.00011 0.00007 0.00002 0.00011 -0.00013 -0.00004 -0.00001 0.00005 0.00042 0.00063 0.00003 -0.00080 -0.00086 -0.00079 0.00016 -0.00001 -0.00011 -0.00012 -0.00075 -0.00009 -0.00049 0.00017 0.00155 0.00152 0.00146 0.00148 0.00145 0.00139 0.00118 0.00115 0.00109 0.00077 0.00074 0.00089 0.00085 0.00083 0.00097 0.00117 0.00114 0.00129 -0.00073 -0.00052 -0.00015 0.00006 -0.00081 -0.00059 0.00013 0.00010 -0.00007 -0.00009 -0.00019 0.00006 -0.00017 0.00009 0.00019 0.00020 -0.00007 -0.00006 -0.00049 0.00033 0.00048 -0.00012 0.00004 -0.00005 -0.00042 0.00027 0.00021 -0.00019 -0.00008 -0.00001 -0.00008 -0.00002 -0.00008 -0.00007 -0.00012 -0.00005 -0.00009 -0.00006 -0.00005 0.00001 -0.00010 -0.00010 -0.00011 -0.00025 -0.00003 0.00008 0.00017 0.00013 0.00029 -0.00052 -0.00038 0.00000 0.00032 -0.00012 0.00021 -0.00013 -0.00004 -0.00030 0.00023 0.00012 0.00014 0.00001 -0.00015 -0.00024 0.00017 0.00018 0.00005 0.00000 0.00002 -0.00001 -0.00002 -0.00013 0.00015 0.00003 -0.00009 -0.00005 0.00006 0.00002 0.00003 0.00003 0.00009 -0.00012 0.00000 0.00005 -0.00005 0.00146 0.00169 0.00088 -0.00215 -0.00219 -0.00215 0.00031 0.00025 -0.00077 -0.00028 -0.00046 0.00037 -0.00085 -0.00002 0.00030 0.00047 0.00041 -0.00013 0.00004 -0.00002 0.00006 0.00024 0.00018 -0.00047 -0.00035 -0.00054 0.00003 0.00015 -0.00004 -0.00019 -0.00008 -0.00026 -0.00115 -0.00107 -0.00040 -0.00032 -0.00132 -0.00124 0.00034 0.00013 0.00027 0.00006 -0.00081 -0.00021 -0.00060 0.00000 0.00098 0.00036 0.00039 -0.00024 2.91731 2.83808 2.69982 2.79585 2.66845 2.65863 2.86198 2.86963 2.86954 2.81303 2.08830 2.07997 2.09020 2.07822 2.08889 2.09001 2.62372 2.73505 2.05542 2.08758 2.09114 2.07906 2.61591 2.05653 2.05292 1.97455 1.85957 1.99163 1.99440 2.10329 2.07856 2.02921 2.02493 2.04101 2.02268 1.95544 2.18645 1.91699 1.94642 1.92298 1.89266 1.88373 1.89970 1.93747 1.91544 1.92119 1.90730 1.89491 1.88668 2.08580 1.90903 2.28834 1.87182 2.18702 2.22431 1.91716 1.93921 1.83952 1.91694 1.92905 1.92089 1.86423 2.21505 2.20391 1.92013 2.01549 2.34755 -1.08164 -2.29271 1.32450 1.04513 -1.07952 3.12348 -3.13560 -0.00078 -0.00034 -3.13627 -2.64669 -0.05181 0.08131 2.67619 -1.42887 0.66985 2.78146 -2.59386 -0.49515 1.61647 0.95014 3.04885 -1.12272 -0.83337 1.27686 -2.93190 0.32683 2.43706 -1.77170 3.07200 -1.10095 0.97347 -0.33994 2.81014 -2.73879 0.41130 0.93169 -2.20141 0.00155 -3.13094 3.13531 0.00282 -0.00173 3.14035 3.13050 -0.01060 0.00128 3.13569 -3.14080 -0.00638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000030 0.003575 0.000944 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.027879e-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 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 12 4 5 5 10 8 12 5 6 7 8 13 14 15 16 17 18 9 11 19 20 21 22 12 23 24 1.544 1.5017 1.4284 1.4796 1.4121 1.4069 1.5147 1.5184 1.5184 1.4887 1.1051 1.1007 1.1061 1.0998 1.1054 1.106 1.3885 1.4474 1.0877 1.1047 1.1066 1.1002 1.3843 1.0883 1.0864 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 8 1 1 5 5 6 1 1 2 2 4 4 4 4 13 13 14 4 4 4 16 16 17 3 3 5 8 8 11 2 2 2 20 20 21 9 9 12 3 3 11 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 12 6 7 6 7 7 2 8 4 8 8 13 14 15 14 15 15 16 17 18 17 18 18 5 9 9 11 19 19 20 21 22 21 22 22 12 23 23 11 24 24 113.1479 106.5472 114.1074 114.2607 120.5021 119.0758 116.2947 116.0415 116.9413 115.8727 112.0453 125.2624 109.8426 111.5242 110.1955 108.428 107.9232 108.8367 111.0085 109.7552 110.0899 109.2702 108.5601 108.0961 119.5076 109.3781 131.1128 107.2483 125.3142 127.435 109.8435 111.1138 105.3998 109.8291 110.5253 110.0569 106.8106 126.908 126.2814 110.0157 115.4761 134.5072 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 10 5 5 5 12 12 8 8 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 2 2 4 4 3 3 5 5 8 8 19 19 9 9 23 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 5 5 5 10 10 10 8 8 12 12 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 1 4 8 20 21 22 5 9 11 24 2 8 2 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 3 9 3 9 3 9 11 19 11 19 12 23 12 23 3 24 3 -62.0569 -131.459 75.8382 60.0047 -61.7264 179.0851 -179.6741 -0.059 0.0248 -179.6786 -151.6175 -2.9897 4.7074 153.3351 -81.885 38.3523 159.3423 -148.6096 -28.3722 92.6177 54.4352 174.6725 -64.3375 -47.7219 73.1788 -167.9546 18.724 139.6247 -101.5087 176.0237 -63.0756 55.791 -19.4114 161.0706 -156.8982 23.5837 53.4572 -126.0608 0.0694 -179.3972 179.6248 0.1582 -0.053 179.9406 179.3988 -0.6076 0.017 179.6415 -179.9767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 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-1.21343 -0.33546 0.89212 -2.48403 1.32039 -0.13129 -0.94229 -0.98489 -1.76274 0.31446 -0.12813 3.14594 0.01993 0.62375 -0.33910 -0.02299 -0.00352 -0.02036 0.02107 -0.00153 0.05931 0.01905 -0.05088 -0.05434 0.05864 -0.01115 0.00046 -0.00014 -0.00002 -0.00003 -0.00017 -0.00012 -0.00010 -0.00030 -0.00004 -0.00046 0.00009 -0.00010 -0.00006 0.01841 -0.00796 0.00079 0.01101 -0.06838 0.00536 -0.04293 -0.03215 0.08884 -0.08947 0.05668 -0.00828 -0.10421 0.00522 -0.18248 -0.05676 -0.00577 -0.03627 0.01677 -0.00722 -0.07981 -0.12711 0.01925 0.01774 0.06099 -0.01420 -0.02572 -0.00703 -0.00425 -0.00205 -0.01674 -0.00485 0.00199 0.00020 0.00400 0.03086 0.01940 0.00842 -0.03421 -0.03031 -0.01182 -0.07584 0.04315 0.02043 -0.02516 -0.02582 -0.04858 0.05307 0.05503 -0.02890 -0.00965 -0.03408 0.05511 -0.00911 0.00551 -0.02543 0.05707 0.03025 0.06069 -0.03534 0.10064 0.00297 0.02044 0.00238 0.08168 -0.00836 -0.06979 -0.09879 -0.06843 -0.06688 -0.03923 0.00070 0.05879 -0.07703 -0.01472 0.00755 -0.04974 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-0.30460 0.46710 -0.27974 0.24500 -0.19294 0.63727 0.20143 0.72126 -0.24145 1.02959 0.14842 0.22130 -0.06077 0.43157 -0.51522 -1.31441 -1.54538 -1.11867 -1.32386 -0.05223 0.07744 1.28322 -0.46816 -0.71270 -0.29451 -0.88381 -0.63978 -0.44039 0.62829 0.04096 0.13578 0.89460 2.31069 0.38202 -0.70676 1.11494 -0.93354 0.13640 -0.21329 -0.27662 0.02814 -0.52016 0.15452 0.36277 0.57117 -0.08576 -0.47565 -0.57956 0.38600 -0.21084 -0.45568 0.47401 -0.94803 -0.60259 -1.89640 -0.27494 0.02712 -1.69088 1.43571 0.16184 2.25956 1.22723 0.46598 -1.38443 -0.16717 -1.55619 -0.19198 -0.81767 0.31089 -0.08262 -0.01892 -0.01724 0.01380 -0.00915 0.00709 0.00988 -0.02691 0.03926 -0.05486 0.00177 -0.00657 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13263 0.85899 0.96824 0.96441 1.17448 1.17258 1.00531 0.35734 0.34968 0.28765 1.13229 0.85942 0.93828 0.90877 1.31114 0.95204 1.18604 0.44896 0.12741 0.39677 1.13241 0.85922 0.95982 0.89833 1.05391 1.17146 1.19399 0.20681 0.37492 0.37840 1.17445 0.81384 0.76553 0.43251 0.89967 0.87763 0.74852 -0.01904 -0.10156 0.03877 1.17435 0.81378 0.75853 0.50121 0.90099 0.83962 0.79134 0.09360 -0.01555 0.08144 1.17416 0.81426 0.72433 0.71136 0.94321 0.87236 0.93334 0.22768 0.14035 0.22996 1.17417 0.81427 0.72621 0.69656 0.87043 0.95178 0.92252 0.14167 0.25179 0.20463 1.17437 0.81389 0.76894 0.35049 0.91492 0.81583 0.82675 -0.14760 0.11651 0.05060 1.17430 0.81416 0.74891 0.52069 0.88465 0.87537 0.89210 0.02335 0.23792 0.21888 1.17433 0.81426 0.74953 0.68068 0.97016 0.76788 0.91356 0.18529 0.11005 0.17593 1.17434 0.81423 0.75461 0.47337 0.93495 0.84372 0.86649 0.14921 0.13734 0.12690 1.17443 0.81411 0.77513 0.44748 0.72910 0.91535 0.91643 0.05913 0.19238 0.16330 0.51092 0.26575 0.50541 0.22274 0.51013 0.27058 0.50467 0.22903 0.50966 0.26470 0.51066 0.27255 0.51544 0.20115 0.51378 0.24081 0.51818 0.25733 0.51645 0.25470 0.51670 0.22044 0.51935 0.21379 -1.2371 -0.1516 1.2602 1.7724 -62.4797 -64.1332 -74.7936 0.7564 0.1926 -0.3752 4.6558 3.0023 -7.6581 0.7564 0.1926 -0.3752 -25.9496 -21.9541 -11.9004 4.2944 8.2073 -2.5934 -8.0748 -3.2937 -8.4992 8.9966 -1481.2451 -770.1825 -257.1091 -19.8890 0.1747 -22.1607 28.3493 17.6600 38.0352 -390.9069 -303.3733 -171.5308 -14.4956 8.3641 6.4979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:6,7,10,11,9,12,8,4,5,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3/rA:24OOOCCCCC3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s1s2s4;s4;s4;s3s5;s8;s2;s9;s3s11;s6;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485733 0.000000 2.899103 3.695476 0.000000 1.544033 2.494617 3.253512 0.000000 1.501675 1.428428 2.506169 1.514718 0.000000 2.569973 3.844852 3.217108 1.518401 2.633379 0.000000 2.572185 2.878233 4.744811 1.518384 2.614428 2.579471 0.000000 2.548913 2.419280 1.412064 2.667251 1.488691 3.146921 3.975734 0.000000 3.877473 2.989876 2.285355 3.857503 2.619609 4.284052 5.001010 1.388473 0.000000 3.012680 1.479564 4.164411 3.646633 2.427166 5.006609 4.045118 3.071654 3.491091 0.000000 4.752702 4.360805 2.286708 4.853034 3.753632 4.933633 6.163436 2.283513 1.447351 4.706115 0.000000 4.274017 4.643203 1.406912 4.541573 3.670701 4.384430 6.003322 2.259412 2.273789 4.996152 1.384330 0.000000 3.004123 4.647667 4.062128 2.160094 3.491153 1.105123 2.805833 4.144336 5.349474 5.732361 5.950950 5.268793 0.000000 2.699746 4.146503 2.412641 2.177933 2.764399 1.100677 3.522840 2.781214 3.910745 5.139381 4.271182 3.508937 1.789363 0.000000 3.493940 4.194283 3.766526 2.165341 3.166824 1.106128 2.885573 3.539595 4.411089 5.520170 5.069782 4.716702 1.788069 1.794770 0.000000 2.752949 2.419258 5.105788 2.170773 2.692226 3.518415 1.099755 4.150021 5.062943 3.393965 6.348709 6.332693 3.828809 4.339103 3.852744 0.000000 2.932449 3.830361 5.342343 2.159198 3.440992 2.868860 1.105435 4.787732 5.931690 4.825052 7.003581 6.674024 2.651516 3.835598 3.309711 1.798298 0.000000 3.512147 3.379036 5.232736 2.163906 3.212515 2.819894 1.106025 4.394572 5.230701 4.714139 6.402599 6.369085 3.103610 3.847974 2.684560 1.790833 1.790198 0.000000 4.420023 2.876009 3.332533 4.258841 3.005252 4.874585 5.141393 2.203878 1.087730 3.376711 2.278580 3.329510 5.953992 4.698773 4.867753 5.046355 6.166835 5.253081 0.000000 2.681010 2.125848 4.374078 3.660652 2.697733 5.039482 4.005936 3.534128 4.244302 1.104734 5.337318 5.368452 5.590358 5.180065 5.727675 3.349475 4.565551 4.868716 4.325705 0.000000 3.423170 2.143194 3.774755 4.164569 2.731019 5.336872 4.854537 2.804464 2.957816 1.106612 3.986768 4.358732 6.150208 5.249155 5.848889 4.350621 5.656428 5.487633 2.925483 1.809535 0.000000 3.981152 2.064960 5.187089 4.430090 3.328681 5.849629 4.532666 3.998450 4.190502 1.100189 5.464966 5.930883 6.567848 6.089256 6.255160 3.696595 5.337398 5.082796 3.808463 1.811947 1.808338 0.000000 5.829056 5.243777 3.337110 5.893555 4.779115 5.938229 7.159232 3.337186 2.274020 5.511376 1.088322 2.209949 6.965168 5.270149 5.974628 7.314364 8.034891 7.326445 2.762136 6.218403 4.706321 6.159556 0.000000 4.956859 5.646995 2.115332 5.300936 4.583791 4.936769 6.804225 3.260543 3.353128 5.942572 2.281498 1.086420 5.691850 3.930518 5.308669 7.208716 7.370344 7.195675 4.393555 6.205650 5.280600 6.912897 2.791813 0.000000 1.4345338 0.7651427 0.5839491 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 23724 LenC2= 4454 LenP2D= 15523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.85D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.792087522891 -574.835529029903 -0.043441507011 -574.976283595717 -0.140754565814 -574.983390276382 -0.007106680666 -575.013286568704 -0.029896292321 -575.014782888251 -0.001496319547 -575.014878836072 -0.000095947821 -575.014898865357 -0.000020029285 -575.014900951550 -0.000002086193 -575.014971740356 -0.000070788806 -575.014971875504 -0.000000135149 -575.014971863313 0.000000012192 -575.014971902393 -0.000000039081 -575.014971904533 -0.000000002140 -575.014971904671 -0.000000000138 -575.014971904676 -0.000000000005 -575.014971904677 0.000000000000 -575.014971905 17 5.729286041454e+02 -2.820208983871e+03 9.341473180233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86713646e-01 -5.96504705e-02 4.95809465e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000696908 -0.004707141 -0.040748916 0.003405575 0.001659805 0.019803434 -0.000802924 -0.003470993 0.002448914 -0.006011679 0.004264664 0.013797778 0.007630034 0.003217919 0.012541033 -0.008162482 0.011218964 -0.004901720 0.009578317 -0.011310993 0.004560016 0.011922253 0.005266963 -0.007255066 -0.005562230 0.000293989 0.000560188 0.004670636 -0.003901178 0.004339550 0.001867106 -0.003631510 0.003561568 0.000201362 0.004926539 -0.005453377 0.005245145 0.001331543 -0.001100841 0.001235770 -0.001710062 0.001261921 0.000946840 0.001308242 0.005468904 -0.002036661 0.001064927 -0.000139791 0.001620691 0.004110127 -0.003782886 -0.000280600 0.004171917 0.004044777 0.003914872 -0.005987664 0.006615621 0.001187671 -0.002227747 -0.005937711 -0.007493141 -0.005317095 -0.003073263 -0.001208858 -0.008106774 -0.003285541 -0.010817064 -0.000225016 0.002847731 -0.011747542 0.007760574 -0.006172323 0.040748916 0.007674780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.022888675509 -575.022919729109 -0.000031053600 -575.022919167842 0.000000561267 -575.022919865454 -0.000000697612 -575.022919873221 -0.000000007767 -575.022919877400 -0.000000004179 -575.022919877527 -0.000000000127 -575.022919877548 -0.000000000021 -575.022919877551 -0.000000000003 -575.022919878 9 5.723453137812e+02 -2.802932990326e+03 9.259270002193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.832892 -18.779336 -18.765890 -10.010747 -9.964454 -9.964385 -9.957581 -9.937485 -9.914646 -9.912729 -9.887722 -9.885866 -1.021317 -0.982999 -0.922729 -0.735199 -0.701496 -0.697737 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1.261122 1.296104 1.375331 1.646355 1.735066 1.760997 22.327402 22.433472 22.527328 22.542357 22.594493 22.631099 22.650014 22.665430 22.716759 41.508635 41.527726 41.561298 29.115691 29.117056 29.117393 15.957831 15.957848 15.955063 15.956464 15.958264 15.955814 15.954743 15.955277 15.955514 2.471109 2.296415 2.577534 1.816171 1.813001 1.584356 1.646436 1.414234 1.808785 1.661748 1.703443 1.503985 1.545876 1.457350 1.509357 1.534605 1.367488 1.261093 1.297022 1.351332 1.301154 1.299847 1.380862 1.030322 1.729392 1.734611 1.569170 1.931650 1.932910 1.577342 2.281357 2.392044 1.433699 1.915657 1.560929 2.174168 2.331164 1.924827 2.244384 1.407855 1.161900 1.210096 1.113661 1.339894 1.065664 1.452180 1.801239 1.322430 1.544138 1.232208 1.141685 1.157438 1.372104 1.367834 1.102098 1.293335 1.623555 1.532800 1.301537 1.644064 1.834211 1.572345 1.370684 1.442823 2.077949 1.788340 1.784890 1.192508 1.712389 1.677897 2.007194 1.711859 1.914358 1.733557 2.085995 2.160853 2.409921 2.234302 1.916620 2.428838 2.063812 2.057291 1.954823 2.320589 2.181191 2.602975 2.195594 2.272038 2.294695 2.596999 2.726561 2.646223 2.699057 2.722767 2.875109 2.909462 2.893908 2.995045 2.914007 3.062422 2.798942 2.774740 2.796692 2.680595 2.692006 2.677741 2.783619 2.618555 2.738016 2.693411 2.705587 2.752277 2.801380 2.861550 3.110825 2.601344 2.805238 5.326843 5.387741 5.437532 57.410807 57.402645 57.400811 57.405091 57.405364 57.390607 57.395926 57.377713 57.386116 105.843708 105.844798 105.843618 5.723453137812D+02 PT1117S 2018-04-12T03:49:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.271304 -0.261128 -0.229267 0.369679 0.060687 -0.771018 -0.754048 0.315298 -0.390334 -0.541670 -0.275143 -0.186838 0.223327 0.271848 0.219291 0.266302 0.225645 0.216791 0.283410 0.245403 0.224491 0.228843 0.262866 0.266868 0.00000 -9.96438 -9.95758 -9.93749 -9.91465 -9.91273 -9.88772 -9.88587 -1.02132 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22.43347 22.52733 22.54236 22.59449 22.63110 22.65001 22.66543 22.71676 41.50864 41.52773 41.56130 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 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 -18.83289 -18.77934 -18.76589 -10.01075 -9.96445 -9.96438 -9.95758 -9.93749 -9.91465 -9.91273 -9.88772 -9.88587 -1.02132 -0.98300 -0.92273 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13274 0.85890 0.97561 0.97414 1.18222 1.16078 0.96068 0.37977 0.36778 0.29821 1.13237 0.85936 0.94312 0.92039 1.31363 0.93852 1.16605 0.45151 0.14562 0.39846 1.13241 0.85923 0.95939 0.89920 1.04016 1.17928 1.19361 0.20083 0.38905 0.37438 1.17453 0.81383 0.76335 0.46964 0.89835 0.87766 0.71894 -0.02208 -0.09456 0.06143 1.17444 0.81377 0.75727 0.53225 0.89445 0.83005 0.77451 0.08513 -0.02939 0.08543 1.17420 0.81427 0.72453 0.71660 0.94324 0.86148 0.92832 0.22854 0.13774 0.21475 1.17421 0.81428 0.72654 0.70207 0.86158 0.95124 0.91567 0.14153 0.24519 0.19505 1.17440 0.81393 0.76680 0.36684 0.90336 0.82138 0.81568 -0.15055 0.15190 0.04076 1.17434 0.81417 0.74892 0.53108 0.87993 0.85798 0.89551 0.02204 0.23723 0.21536 1.17436 0.81429 0.74685 0.68942 0.96102 0.76592 0.90297 0.18962 0.11502 0.17696 1.17437 0.81425 0.75403 0.48487 0.92702 0.83281 0.86779 0.13886 0.16041 0.11034 1.17446 0.81415 0.77347 0.46103 0.72883 0.89870 0.91344 0.06033 0.20028 0.15085 0.50787 0.26898 0.50720 0.22514 0.50648 0.27969 0.50636 0.22849 0.50741 0.27108 0.50682 0.28182 0.50966 0.21404 0.51027 0.24320 0.51188 0.26195 0.51397 0.25700 0.51033 0.23555 0.51008 0.22950 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.290844 -0.269036 -0.227527 0.338912 0.082089 -0.743661 -0.727361 0.295493 -0.376570 -0.536432 -0.264757 -0.175536 0.223156 0.267659 0.213829 0.265152 0.221511 0.211354 0.276300 0.246526 0.226163 0.229029 0.254124 0.260427 0.00000 -4.74645396e-01 -5.57551496e-02 5.83488192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2064 -0.1417 1.4831 1.9170 -62.3390 -63.7779 -75.1372 1.0606 0.8126 0.0575 4.7457 3.3068 -8.0525 1.0606 0.8126 0.0575 -29.8793 -24.5457 -7.7854 6.4272 10.7027 -2.9264 -9.0431 -3.3768 -8.2172 8.9877 -1490.0822 -764.8261 -274.0264 -28.6127 1.9693 -26.9724 28.6922 13.8379 36.5128 -398.0713 -308.8248 -176.1634 -14.0237 6.1150 3.4423 0 -575.0229199 6.322E-9 5.796E-5 3.5283394,2.4584946,-5.986834,0.7885213,0.6041218,0.0427633 C01 [X(C9H12O3)] -0.4746454 -0.0557551 0.5834882 @ 0.000074218 0.000009356 -0.000026487 -0.000014803 -0.000158413 0.000036737 -0.000043487 -0.000048687 0.000005772 -0.000156798 -0.000180419 -0.000076284 -0.000056106 0.000233061 0.000079766 0.000046993 0.000109651 -0.000011545 0.000093198 0.000042440 0.000015202 -0.000006961 -0.000032133 0.000014529 -0.000008863 0.000043739 0.000028495 0.000001796 -0.000014556 -0.000071440 0.000004090 -0.000066145 -0.000056741 0.000011553 0.000076980 0.000047924 -0.000019925 -0.000035355 0.000013510 -0.000002097 -0.000011014 0.000004380 0.000009975 -0.000032859 -0.000025773 -0.000008657 0.000001314 -0.000001868 -0.000037327 -0.000013380 0.000017653 -0.000014349 -0.000006392 -0.000030315 0.000021991 0.000045142 -0.000044470 -0.000023754 0.000012344 0.000042474 0.000040011 0.000018588 0.000027085 0.000004042 0.000017679 0.000010511 0.000041142 0.000021796 -0.000050093 0.000044117 -0.000032736 0.000050977 156.09449999999998 AuxInfo=1/0/N:6,7,10,11,9,12,8,4,5,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3/rA:24OOOCCCCC3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s1s2s4;s4;s4;s3s5;s8;s2;s9;s3s11;s6;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000290631 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:6,7,10,11,9,12,8,4,5,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3/rA:24OOOCCCCC3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s1s2s4;s4;s4;s3s5;s8;s2;s9;s3s11;s6;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22979.inp" -scrdir="/scratch/" chk=000290631-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 000290631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000074 0.035305 0.012379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.953843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 729.6377373734 144 336 144 45 45 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:6,7,10,11,9,12,8,4,5,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3/rA:24OOOCCCCC3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s1s2s4;s4;s4;s3s5;s8;s2;s9;s3s11;s6;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.485734 0.000000 2.899103 3.695477 0.000000 1.544032 2.494617 3.253512 0.000000 1.501675 1.428429 2.506169 1.514718 0.000000 2.569973 3.844853 3.217109 1.518402 2.633379 0.000000 2.572185 2.878234 4.744811 1.518384 2.614429 2.579470 0.000000 2.548913 2.419280 1.412064 2.667251 1.488690 3.146921 3.975734 0.000000 3.877473 2.989876 2.285355 3.857503 2.619609 4.284052 5.001010 1.388473 0.000000 3.012681 1.479564 4.164411 3.646633 2.427167 5.006610 4.045119 3.071655 3.491092 0.000000 4.752702 4.360805 2.286707 4.853034 3.753631 4.933634 6.163437 2.283513 1.447351 4.706115 0.000000 4.274016 4.643203 1.406912 4.541574 3.670701 4.384431 6.003322 2.259412 2.273789 4.996152 1.384330 0.000000 3.004123 4.647668 4.062128 2.160094 3.491153 1.105123 2.805833 4.144336 5.349475 5.732361 5.950950 5.268793 0.000000 2.699745 4.146504 2.412641 2.177933 2.764399 1.100677 3.522839 2.781213 3.910745 5.139382 4.271182 3.508938 1.789363 0.000000 3.493940 4.194283 3.766526 2.165341 3.166823 1.106128 2.885572 3.539595 4.411089 5.520170 5.069782 4.716702 1.788068 1.794769 0.000000 2.752949 2.419258 5.105788 2.170773 2.692226 3.518415 1.099756 4.150021 5.062944 3.393965 6.348709 6.332693 3.828810 4.339103 3.852744 0.000000 2.932448 3.830361 5.342343 2.159197 3.440992 2.868859 1.105435 4.787731 5.931690 4.825052 7.003581 6.674024 2.651515 3.835598 3.309710 1.798298 0.000000 3.512147 3.379037 5.232736 2.163906 3.212515 2.819894 1.106025 4.394571 5.230701 4.714140 6.402599 6.369085 3.103610 3.847974 2.684559 1.790834 1.790198 0.000000 4.420024 2.876010 3.332532 4.258841 3.005252 4.874585 5.141394 2.203879 1.087730 3.376712 2.278580 3.329510 5.953993 4.698774 4.867753 5.046355 6.166835 5.253081 0.000000 2.681010 2.125849 4.374077 3.660652 2.697733 5.039482 4.005937 3.534128 4.244302 1.104733 5.337318 5.368452 5.590359 5.180065 5.727675 3.349475 4.565552 4.868717 4.325706 0.000000 3.423171 2.143194 3.774755 4.164569 2.731020 5.336873 4.854538 2.804464 2.957817 1.106612 3.986768 4.358732 6.150208 5.249155 5.848888 4.350621 5.656429 5.487634 2.925483 1.809535 0.000000 3.981152 2.064960 5.187088 4.430090 3.328682 5.849629 4.532667 3.998450 4.190502 1.100189 5.464965 5.930883 6.567849 6.089257 6.255160 3.696595 5.337399 5.082797 3.808463 1.811948 1.808338 0.000000 5.829056 5.243777 3.337110 5.893555 4.779114 5.938230 7.159233 3.337186 2.274020 5.511377 1.088322 2.209949 6.965168 5.270149 5.974627 7.314365 8.034891 7.326445 2.762136 6.218404 4.706322 6.159556 0.000000 4.956859 5.646995 2.115332 5.300936 4.583791 4.936770 6.804225 3.260543 3.353127 5.942572 2.281498 1.086420 5.691850 3.930518 5.308669 7.208716 7.370344 7.195675 4.393555 6.205649 5.280601 6.912896 2.791813 0.000000 C9H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:6,7,10,11,9,12,8,4,5,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3/rA:24OOOCCCCC3C3CC3C3HHHHHHHHHHHH/rB:;;s1;s1s2s4;s4;s4;s3s5;s8;s2;s9;s3s11;s6;s6;s6;s7;s7;s7;s9;s10;s10;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4345336 0.7651427 0.5839491 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= 23724 LenC2= 4454 LenP2D= 15523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.85D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.807328793186 -574.838918434223 -0.031589641037 -574.978715868811 -0.139797434587 -574.999566079860 -0.020850211049 -575.021473934007 -0.021907854148 -575.022756299781 -0.001282365774 -575.022794952272 -0.000038652491 -575.022800668136 -0.000005715864 -575.022802147925 -0.000001479789 -575.022875073576 -0.000072925651 -575.022875268976 -0.000000195400 -575.022875230230 0.000000038747 -575.022875328919 -0.000000098689 -575.022875335301 -0.000000006382 -575.022875335467 -0.000000000167 -575.022875335512 -0.000000000045 -575.022875335510 0.000000000002 -575.022875336 17 5.723455306370e+02 -2.802933479881e+03 9.259273365349e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 1.84D+02 9.69D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 4.39D+01 1.70D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 2.37D-01 6.05D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 6.54D-05 8.43D-04. 42 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 5.68D-09 8.13D-06. 4 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 4.80D-13 1.18D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 2.21D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.011 -2.219 101.793 1.404 -7.567 78.969 209.434 -5.673 166.457 10.073 -32.342 159.471 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.200S 2018-04-12T03:53:49.000+02:00 -18.83289 -18.77932 -18.76589 -10.01074 -9.96446 -9.96436 -9.95757 -9.93749 -9.91464 -9.91271 -9.88772 -9.88587 -1.02131 -0.98300 -0.92273 -0.73519 -0.70149 -0.69773 -0.64482 -0.62635 -0.57512 -0.54594 -0.52676 -0.49351 -0.47424 -0.43604 -0.42921 -0.40884 -0.39298 -0.38985 -0.38461 -0.37677 -0.37028 -0.36424 -0.35315 -0.34233 -0.32736 -0.31935 -0.31010 -0.29132 -0.26161 -0.25220 -0.22892 -0.21707 -0.20512 -0.04685 0.01138 0.03766 0.04213 0.07119 0.09551 0.10537 0.10921 0.11338 0.12239 0.12863 0.12962 0.14027 0.14309 0.14716 0.16978 0.17090 0.17832 0.18708 0.19514 0.20125 0.20855 0.21525 0.22369 0.24044 0.24324 0.25726 0.26582 0.27226 0.28893 0.30315 0.31474 0.32313 0.32409 0.33212 0.33512 0.35298 0.36187 0.37024 0.37796 0.39793 0.41074 0.42433 0.43512 0.45338 0.46032 0.47542 0.51089 0.52217 0.57158 0.58415 0.60552 0.61473 0.63078 0.67332 0.70146 0.75281 0.76063 0.79332 0.81146 0.85534 0.86178 0.87658 0.89498 0.91940 0.94415 0.96849 0.98928 1.03834 1.06405 1.06698 1.07530 1.10056 1.12134 1.13086 1.14197 1.16002 1.18130 1.19153 1.22453 1.23614 1.26112 1.29611 1.37532 1.64640 1.73509 1.76101 22.32741 22.43349 22.52733 22.54236 22.59450 22.63110 22.65002 22.66543 22.71677 41.50864 41.52773 41.56131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.290810 -0.269116 -0.227582 0.338713 0.082281 -0.743650 -0.727318 0.295524 -0.376471 -0.536429 -0.264772 -0.175569 0.223163 0.267667 0.213821 0.265146 0.221521 0.211350 0.276248 0.246516 0.226156 0.229029 0.254145 0.260435 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.290810 -0.269116 -0.227582 0.338713 0.082281 -0.038999 -0.029301 0.295524 -0.100223 0.165273 -0.010626 0.084866 0.00000 -4.81027003e-01 1.37432598e-01 -5.64398289e-01 1.31010634e+02 -2.21905931e+00 1.01793329e+02 1.40411813e+00 -7.56650541e+00 7.89688638e+01 -12.4061 -2.0873 -0.0007 0.0005 0.0005 10.5980 45.5662 93.9223 115.3249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4488 93.9158 115.3231 120.9681 127.5454 151.9600 168.7756 185.2676 249.8036 285.9450 308.2114 352.6321 366.3791 442.6456 450.0867 532.5714 560.7746 592.5010 632.1016 670.8695 729.8192 819.3367 844.0391 852.9087 871.4924 887.1484 890.1632 916.6762 944.6859 986.2644 997.5766 1023.8513 1050.0443 1085.2662 1114.2605 1120.6100 1136.0405 1156.9960 1204.4216 1241.5952 1262.9349 1354.7018 1367.9523 1384.3754 1398.3089 1427.2554 1451.2923 1458.3705 1460.5415 1477.1937 1479.4806 1483.7885 1486.5698 1571.7449 2975.0283 2986.5228 2990.8905 3070.7160 3071.4391 3076.6759 3118.6483 3125.6037 3126.2840 3220.1846 3238.6040 3266.8763 4.2486 3.1495 2.5188 2.4972 1.2470 1.1277 1.8179 1.4646 3.8606 3.9466 3.5532 5.2167 2.5095 6.9901 4.3698 3.2629 7.0270 3.1339 5.6351 5.4633 1.2704 1.5142 4.9275 3.5204 5.8011 1.5178 3.6036 3.9580 1.3963 1.4225 2.0230 2.4450 2.4204 2.4197 1.3908 1.7172 1.6224 1.4333 1.5954 5.0033 4.3350 2.5344 3.6227 1.2855 1.2241 1.1602 1.0503 1.0523 1.0656 1.2468 1.1749 1.1690 2.1557 6.9530 1.0313 1.0379 1.0377 1.0986 1.1030 1.0979 1.0982 1.1023 1.0981 1.0914 1.0995 1.1083 0.0052 0.0164 0.0197 0.0215 0.0120 0.0153 0.0305 0.0296 0.1419 0.1901 0.1989 0.3822 0.1985 0.8070 0.5216 0.5453 1.3020 0.6482 1.3266 1.4487 0.3987 0.5989 2.0683 1.5088 2.5959 0.7038 1.6824 1.9596 0.7342 0.8152 1.1862 1.5101 1.5724 1.6791 1.0174 1.2705 1.2336 1.1304 1.3636 4.5443 4.0739 2.7404 3.9942 1.4515 1.4101 1.3924 1.3034 1.3187 1.3392 1.6029 1.5152 1.5163 2.8067 10.1202 5.3777 5.4545 5.4690 6.1031 6.1309 6.1234 6.2932 6.3450 6.3233 6.6683 6.7947 6.9691 0.9918 1.3125 5.1942 2.1234 0.4046 1.1139 2.9400 2.1873 2.2207 5.5922 1.4436 10.6531 4.8470 1.0534 7.9118 5.2045 12.4811 6.2254 11.3470 10.3015 79.5359 43.8723 42.9490 7.9682 0.2538 2.2672 3.3300 22.9437 2.7030 11.0065 42.9488 24.7769 21.5658 124.2122 6.9203 34.0609 28.9088 3.7265 4.7373 47.5028 5.9110 1.7406 14.0403 27.5606 20.4663 5.7334 6.2551 6.3830 0.9931 18.1911 4.3277 22.2614 2.4658 0.9576 53.0125 7.4094 45.4429 0.5430 33.1425 42.5939 7.5552 23.1659 6.8042 4.0977 0.0547 0.2902 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.08 -0.01 0.04 0.02 0.09 -0.02 0.19 0.19 0.00 0.00 -0.05 0.02 0.00 0.02 -0.04 0.02 -0.14 0.01 0.00 -0.02 0.02 0.00 0.00 0.06 -0.18 -0.19 -0.12 -0.01 0.07 0.04 -0.10 -0.11 -0.01 0.12 0.12 -0.08 -0.03 -0.16 -0.06 0.03 -0.18 -0.02 0.09 -0.16 0.05 -0.02 0.08 0.00 -0.08 -0.08 0.00 0.10 -0.05 0.10 -0.35 -0.35 -0.23 -0.01 0.13 -0.14 -0.04 -0.08 -0.08 0.01 0.13 0.07 -0.20 -0.21 -0.04 0.26 0.26 0.05 0.07 0.01 -0.01 0.05 0.02 0.00 0.02 0.04 -0.06 0.02 0.00 -0.01 0.06 0.05 -0.12 0.03 0.08 -0.09 -0.04 -0.13 -0.02 0.06 0.06 0.00 -0.04 -0.03 0.19 0.03 0.11 0.03 -0.15 -0.13 0.02 -0.11 -0.09 -0.04 0.01 -0.06 -0.04 0.05 0.27 -0.33 0.02 0.09 -0.08 -0.03 -0.29 -0.05 0.04 -0.12 -0.17 -0.18 -0.11 0.00 -0.05 -0.04 0.33 -0.03 0.02 0.22 0.06 0.29 0.14 0.03 0.08 0.05 -0.25 -0.22 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