Gaussian 09 GINC-KIMIK2098 CBGUSER 000142132 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:9,4,5,7,8,6,3,2,1/E:(2,3)/CRV:5.2,6.2/rA:25CCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;;s6s7;s7;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26335.inp" -scrdir="/scratch/" chk=000142132.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000142132 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 9 9 9 2 4 5 10 3 11 12 6 13 14 15 16 17 18 19 20 8 8 9 21 22 23 24 25 1.5429 1.5291 1.5314 1.0971 1.5316 1.0984 1.0986 1.4688 1.0951 1.0951 1.0944 1.0956 1.095 1.0957 1.0951 1.0944 1.2011 1.4677 1.5192 1.0956 1.0956 1.0946 1.0955 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 3 3 11 2 2 2 6 6 13 1 1 1 15 15 16 1 1 1 18 18 19 8 8 8 9 9 21 7 7 7 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 4 5 10 5 10 10 3 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 112.4761 109.6513 107.8952 109.6903 108.5446 108.4835 115.3946 109.0568 108.174 109.2875 108.8101 105.6725 112.3319 110.2384 110.2934 108.5454 108.202 107.0589 112.2657 110.2636 110.7827 107.3283 108.3421 107.6848 110.1709 111.0233 112.2904 107.5196 107.297 108.35 111.2091 109.8016 109.8003 109.3988 109.4006 107.1397 110.3322 111.1807 111.1839 108.1007 108.1068 107.8125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 3 6 3 6 6 8 6 8 8 7 8 7 12 24 12 24 -1 -1 -2 -2 179.7502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.7593 179.8452 179.8946 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 D51 D52 D53 D54 4 4 4 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 8 8 8 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 11 12 3 11 12 3 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 25 58.0718 -178.5046 -64.0351 -64.267 59.1566 173.6261 177.7598 -58.8166 55.6529 -67.7387 172.642 53.533 54.578 -65.0413 175.8497 172.9511 53.3318 -65.7772 -172.4442 -53.4477 68.0228 63.5731 -177.4304 -55.9598 -54.8378 64.1587 -174.3707 -177.5905 61.2166 -56.7971 59.1077 -62.0852 179.9011 -55.8248 -177.0177 64.9685 28.3453 -92.8119 149.4792 150.5491 29.3918 -88.317 -93.4887 145.354 27.6452 -179.9905 -60.0619 60.0713 -58.531 61.3975 -178.4693 58.5505 178.4791 -61.3877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3493 LenP2D= 12038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.28D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00179 0.00336 0.00356 0.00385 0.00511 0.02453 0.03090 0.03170 0.03477 0.03542 0.03647 0.04101 0.04695 0.04831 0.04997 0.05039 0.05432 0.05472 0.05532 0.05548 0.05688 0.05693 0.06476 0.06768 0.08500 0.08699 0.11319 0.12365 0.12521 0.12823 0.14572 0.15897 0.15986 0.16001 0.16003 0.16022 0.16036 0.16104 0.16284 0.17524 0.17764 0.21573 0.23080 0.23741 0.27344 0.29247 0.29601 0.30924 0.32208 0.33136 0.33915 0.33945 0.34134 0.34164 0.34177 0.34186 0.34207 0.34228 0.34250 0.34260 0.34263 0.34286 0.34341 0.34646 0.35098 0.35759 0.36066 1.03419 RFO step: Lambda=-1.03619613D-08. 1 2 3 0.00783781 0.00004457 0.00000000 0.00003166 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A43 A44 A45 A46 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 D51 D52 D53 D54 2.93864 2.92624 2.92644 2.09962 2.94261 2.09351 2.09329 2.78786 2.09365 2.09354 2.09056 2.08996 2.09070 2.08993 2.09048 2.09070 2.33567 2.79092 2.93381 2.09432 2.09440 2.08879 2.08606 2.08604 1.96273 1.96205 1.84943 1.93733 1.87294 1.87257 2.00375 1.90597 1.90683 1.88990 1.89070 1.86145 1.96559 1.91234 1.91310 1.90589 1.90587 1.85792 1.94546 1.93380 1.94219 1.87273 1.88319 1.88362 1.93303 1.94163 1.94653 1.88416 1.87237 1.88328 1.97343 1.90890 1.90864 1.90785 1.90787 1.85330 1.92802 1.93216 1.93231 1.89255 1.89265 1.88483 3.13102 3.13226 3.14997 3.13354 1.09871 -3.05865 -1.02880 -1.10312 1.02270 3.05256 3.13980 -1.01757 1.01229 -1.18534 3.01361 0.91781 1.02978 -1.05446 3.13292 3.07083 0.98659 -1.10921 -3.01183 -0.91624 1.18738 1.05587 -3.13172 -1.02811 -0.98542 1.11018 -3.06939 3.13658 1.01164 -1.02115 1.00205 -1.12289 3.12751 -1.01036 -3.13530 1.11509 0.65019 -1.47591 2.77836 2.77666 0.65056 -1.37835 -1.47511 2.68198 0.65307 -3.13910 -1.04249 1.04725 -1.00821 1.08840 -3.10504 1.01351 3.11012 -1.08332 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00005 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00013 0.00000 -0.00046 -0.00045 -0.00048 -0.00046 -0.00046 -0.00049 -0.00043 -0.00043 -0.00045 0.00009 0.00007 0.00011 0.00007 0.00005 0.00009 0.00006 0.00004 0.00008 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00077 -0.00076 -0.00076 -0.00078 -0.00077 -0.00077 -0.00072 -0.00071 -0.00071 0.01609 0.01614 0.01620 0.01608 0.01612 0.01619 0.01607 0.01611 0.01618 0.00026 0.00027 0.00024 0.00024 0.00024 0.00021 0.00025 0.00026 0.00023 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 0.00005 -0.00001 -0.00006 -0.00010 -0.00008 -0.00005 -0.00008 -0.00007 -0.00004 -0.00008 -0.00006 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00011 -0.00012 -0.00011 -0.00010 -0.00012 -0.00011 -0.00010 -0.00011 -0.00010 -0.00017 -0.00014 -0.00013 -0.00017 -0.00015 -0.00014 -0.00013 -0.00011 -0.00010 0.00006 0.00006 0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00003 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00007 -0.00004 -0.00001 -0.00005 -0.00002 -0.00005 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00008 -0.00002 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00018 -0.00001 -0.00052 -0.00055 -0.00056 -0.00051 -0.00054 -0.00055 -0.00047 -0.00050 -0.00051 0.00006 0.00004 0.00008 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00007 -0.00008 -0.00008 -0.00009 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00094 -0.00090 -0.00090 -0.00095 -0.00091 -0.00090 -0.00086 -0.00082 -0.00081 0.01616 0.01619 0.01627 0.01607 0.01611 0.01618 0.01609 0.01612 0.01620 0.00024 0.00025 0.00022 0.00023 0.00024 0.00021 0.00023 0.00024 0.00020 2.93864 2.92621 2.92647 2.09960 2.94262 2.09351 2.09330 2.78785 2.09365 2.09353 2.09054 2.08996 2.09069 2.08995 2.09047 2.09071 2.33567 2.79091 2.93382 2.09430 2.09441 2.08879 2.08607 2.08603 1.96277 1.96200 1.84946 1.93732 1.87295 1.87254 2.00375 1.90601 1.90689 1.88986 1.89069 1.86140 1.96558 1.91229 1.91311 1.90590 1.90590 1.85793 1.94545 1.93382 1.94216 1.87275 1.88322 1.88360 1.93304 1.94163 1.94661 1.88414 1.87233 1.88324 1.97345 1.90889 1.90863 1.90783 1.90790 1.85329 1.92805 1.93216 1.93232 1.89255 1.89266 1.88480 3.13104 3.13229 3.15015 3.13352 1.09819 -3.05921 -1.02936 -1.10363 1.02216 3.05200 3.13932 -1.01807 1.01177 -1.18527 3.01365 0.91789 1.02981 -1.05445 3.13297 3.07083 0.98658 -1.10919 -3.01190 -0.91632 1.18730 1.05578 -3.13182 -1.02820 -0.98550 1.11009 -3.06948 3.13564 1.01074 -1.02204 1.00110 -1.12380 3.12660 -1.01122 -3.13613 1.11428 0.66634 -1.45972 2.79463 2.79273 0.66667 -1.36217 -1.45902 2.69811 0.66927 -3.13886 -1.04224 1.04747 -1.00798 1.08864 -3.10484 1.01374 3.11036 -1.08312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.034339 0.007839 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.009467e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 9 9 9 2 4 5 10 3 11 12 6 13 14 15 16 17 18 19 20 8 8 9 21 22 23 24 25 1.5551 1.5485 1.5486 1.1111 1.5572 1.1078 1.1077 1.4753 1.1079 1.1079 1.1063 1.106 1.1063 1.1059 1.1062 1.1064 1.236 1.4769 1.5525 1.1083 1.1083 1.1053 1.1039 1.1039 -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 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 2 2 2 4 4 5 1 1 1 3 3 11 2 2 2 6 6 13 1 1 1 15 15 16 1 1 1 18 18 19 8 8 8 9 9 21 7 7 7 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 4 5 10 5 10 10 3 11 12 11 12 12 6 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 9 21 22 21 22 22 23 24 25 24 25 25 112.4559 112.417 105.9647 111.0007 107.3117 107.2903 114.8062 109.2043 109.2532 108.2833 108.3291 106.6534 112.6202 109.569 109.6123 109.1992 109.1984 106.451 111.4669 110.7987 111.279 107.2996 107.8986 107.9235 110.7547 111.2472 111.5281 107.9543 107.2789 107.9041 113.0693 109.3717 109.3568 109.3116 109.3129 106.1861 110.4675 110.7048 110.7131 108.4354 108.441 107.9927 -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 A43 A44 A45 3 6 3 6 8 6 8 7 8 12 24 12 -1 -1 -2 179.3941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4655 180.4801 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 D51 D52 D53 4 4 4 5 5 5 10 10 10 2 2 2 5 5 5 10 10 10 2 2 2 4 4 4 10 10 10 1 1 1 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 8 8 8 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 11 12 3 11 12 3 11 12 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 6 13 14 6 13 14 6 13 14 9 21 22 9 21 22 9 21 22 23 24 25 23 24 25 23 24 62.9517 -175.248 -58.9456 -63.204 58.5964 174.8987 179.897 -58.3026 57.9997 -67.9147 172.6672 52.5866 59.0019 -60.4161 179.5033 175.9458 56.5277 -63.5529 -172.5653 -52.4964 68.0319 60.4967 -179.4345 -58.9062 -56.4602 63.6086 -175.8631 179.7128 57.9627 -58.5074 57.4133 -64.3368 179.1931 -57.8896 -179.6397 63.8902 37.253 -84.5634 159.1886 159.0907 37.2743 -78.9737 -84.5173 153.6663 37.4183 -179.8573 -59.7302 60.0031 -57.7662 62.3609 -177.9058 58.0698 178.1969 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,4,5,7,8,6,3,2,1/E:(2,3)/CRV:5.2,6.2/rA:25CCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;;s6s7;s7;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542935 0.000000 2.598693 1.531572 0.000000 1.529054 2.553922 3.097623 0.000000 1.531370 2.512954 3.103434 2.502200 0.000000 3.891391 2.492526 1.468813 4.435988 4.447093 0.000000 6.433040 4.923431 4.137562 6.998872 7.018330 2.668774 0.000000 5.019766 3.545521 2.669867 5.577786 5.593148 1.201062 1.467719 0.000000 6.829247 5.303589 4.891141 7.411208 7.642890 3.514105 1.519227 2.464875 0.000000 1.097115 2.150492 3.510960 2.146796 2.148032 4.640842 7.017024 5.679390 7.217755 0.000000 2.166500 1.098366 2.159498 3.491065 2.731694 2.736605 4.861192 3.605467 5.195989 2.461108 0.000000 2.155237 1.098624 2.153544 2.810004 3.453173 2.704213 4.810125 3.561506 4.904198 2.427000 1.750809 0.000000 2.869674 2.169193 1.095115 3.475023 2.790327 2.092818 4.608557 3.193640 5.566652 3.853193 2.510099 3.065948 0.000000 2.837332 2.169853 1.095065 2.748561 3.474801 2.088405 4.598144 3.185930 5.338286 3.813177 3.071021 2.522992 1.761261 0.000000 2.191801 2.895449 2.867410 1.094450 2.731687 4.231215 6.819953 5.386741 7.420614 3.074932 3.880550 3.301199 3.088431 2.266855 0.000000 2.167641 3.498189 4.135722 1.095575 2.786152 5.508921 8.086462 6.660691 8.479892 2.440774 4.312046 3.760917 4.379353 3.795401 1.764192 0.000000 2.173727 2.762780 3.351109 1.094963 3.463138 4.464606 6.833593 5.497912 7.067778 2.528475 3.766247 2.576252 4.007766 2.883467 1.775106 1.768635 0.000000 2.168627 3.468141 4.134517 2.773114 1.095738 5.515124 8.103400 6.672337 8.694376 2.449913 3.701376 4.286972 3.825223 4.363856 3.092099 2.608169 3.790039 0.000000 2.178925 2.712196 3.383675 3.465375 1.095142 4.508292 6.892550 5.549559 7.502514 2.522441 2.472049 3.696646 2.970486 4.033907 3.743154 3.795207 4.317067 1.767045 0.000000 2.194152 2.848437 2.860216 2.743319 1.094439 4.226462 6.821581 5.385115 7.634845 3.077213 3.197996 3.855814 2.272628 3.102267 2.516335 3.128525 3.743783 1.763960 1.775331 0.000000 6.895133 5.395306 4.627498 7.618833 7.294048 3.210721 1.095642 2.108117 2.148069 7.468695 5.143558 5.433349 4.892492 5.239813 7.436198 8.685513 7.571046 8.389263 7.023028 7.082267 0.000000 7.061180 5.610440 4.626856 7.440969 7.642673 3.210933 1.095596 2.108066 2.148057 7.731000 5.699744 5.490411 5.072260 4.877204 7.134701 8.534708 7.241807 8.716017 7.620940 7.328093 1.763030 0.000000 7.919301 6.390060 5.944316 8.500602 8.705463 4.532658 2.159153 3.412091 1.094638 8.294511 6.239433 5.989889 6.568908 6.376055 8.490327 9.570873 8.140536 9.763879 8.527306 8.677680 2.477378 2.477506 0.000000 6.495832 4.980839 4.853922 7.254781 7.306073 3.601756 2.170477 2.739295 1.095541 6.751377 4.692850 4.571524 5.521115 5.460360 7.402271 8.283925 6.945187 8.335748 7.056546 7.434472 2.508870 3.068502 1.773023 0.000000 6.672778 5.214280 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1.05088 1.07353 1.07490 1.08218 1.10023 1.11052 1.11390 1.13726 1.15106 1.17613 1.21291 1.25455 1.29268 1.30777 1.31440 1.34953 1.40956 22.39592 22.51560 22.57427 22.63475 22.63809 22.65880 22.68943 22.69794 22.89592 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 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 -9.90704 -9.90309 -9.89450 -9.88367 -9.88142 -9.87923 -9.87917 -9.87374 -9.87252 -0.74154 -0.71845 -0.68869 -0.63413 -0.61207 -0.58115 -0.55839 -0.48900 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1S|2S|11 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17432 0.81418 0.72563 0.54127 0.86366 0.87150 0.88603 0.05780 0.03712 0.06930 1.17430 0.81420 0.72725 0.61253 0.86894 0.90983 0.88522 0.05698 0.19789 0.15124 1.17419 0.81421 0.72840 0.63218 0.85509 0.93621 0.92120 0.09855 0.19348 0.15614 1.17423 0.81432 0.72661 0.68354 0.91885 0.91574 0.88779 0.22743 0.22046 0.15444 1.17423 0.81432 0.72673 0.68161 0.91603 0.88221 0.92212 0.22280 0.14298 0.23917 1.17447 0.81375 0.74276 0.30881 0.95413 0.80848 0.81215 0.03170 0.19194 0.18587 1.17420 0.81429 0.72968 0.61341 0.86067 0.91272 0.93531 0.12237 0.12351 0.17670 1.17448 0.81377 0.74346 0.31200 0.95115 0.81220 0.81041 -0.00340 0.19480 0.20077 1.17423 0.81438 0.72916 0.66151 0.92256 0.88196 0.91658 0.20799 0.14907 0.21056 0.52269 0.26379 0.51813 0.26689 0.51848 0.26555 0.51527 0.24159 0.51533 0.24121 0.51636 0.26960 0.51524 0.26910 0.51576 0.26600 0.51564 0.26935 0.51603 0.26641 0.51658 0.26906 0.51427 0.25244 0.51426 0.25206 0.51585 0.26980 0.51403 0.25987 0.51402 0.26036 0.1903 -0.1969 -0.1929 0.3350 -51.0690 -58.0226 -57.5211 -0.3313 0.1526 0.0560 4.4686 -2.4850 -1.9836 -0.3313 0.1526 0.0560 -40.4172 2.9415 1.0388 -4.2776 2.2636 -0.2607 -3.8840 2.0926 0.5377 2.6805 -2666.0010 -280.9824 -216.2498 -46.5778 -30.6892 -20.9782 1.6828 -19.3638 3.3244 -526.7065 -509.2478 -84.8001 2.9291 -5.3384 -4.5462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:9,4,5,7,8,6,3,2,1/E:(2,3)/CRV:5.2,6.2/rA:25CCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;;s6s7;s7;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555059 0.000000 2.621988 1.557162 0.000000 1.548497 2.579851 3.169443 0.000000 1.548608 2.579357 3.171254 2.552416 0.000000 3.924700 2.523552 1.475273 4.517561 4.514603 0.000000 6.504681 4.985108 4.187972 7.122236 7.118069 2.712834 0.000000 5.084586 3.602635 2.711205 5.693824 5.687682 1.235985 1.476892 0.000000 6.983375 5.443322 4.992165 7.559026 7.841138 3.609880 1.552506 2.527527 0.000000 1.111072 2.145489 3.532542 2.157836 2.157648 4.667775 7.073519 5.732280 7.370001 0.000000 2.186061 1.107836 2.175873 3.525823 2.807729 2.743975 4.885254 3.627342 5.338452 2.451958 0.000000 2.186610 1.107720 2.176389 2.811896 3.525606 2.748316 4.889032 3.634171 5.045452 2.450604 1.776995 0.000000 2.859862 2.192693 1.107910 3.529002 2.820410 2.116340 4.677724 3.250662 5.701077 3.845801 2.534635 3.094141 0.000000 2.864681 2.193209 1.107852 2.823245 3.539993 2.116286 4.674823 3.251782 5.421056 3.848337 3.094122 2.532841 1.774820 0.000000 2.208062 2.915764 2.924559 1.106279 2.812256 4.294179 6.926771 5.485072 7.527596 3.095211 3.922158 3.278805 3.149616 2.308588 0.000000 2.199366 3.536796 4.207389 1.105960 2.813218 5.593500 8.216662 6.781792 8.645547 2.479028 4.359117 3.789000 4.422488 3.869143 1.781759 0.000000 2.205745 2.792807 3.451175 1.106349 3.522604 4.580475 6.990632 5.647978 7.223544 2.532815 3.794223 2.571853 4.092634 3.000970 1.788902 1.788927 0.000000 2.198892 3.535986 4.208948 2.813220 1.105944 5.591093 8.212882 6.776478 8.899565 2.477675 3.784927 4.358544 3.865350 4.433718 3.169223 2.621467 3.832214 0.000000 2.205352 2.790919 3.452705 3.522221 1.106233 4.574075 6.981961 5.635949 7.721274 2.532435 2.565586 3.791097 3.002911 4.101978 3.830491 3.832447 4.381540 1.789170 0.000000 2.208986 2.917037 2.928526 2.812495 1.106351 4.293022 6.924439 5.480585 7.820162 3.095632 3.275375 3.924822 2.304902 3.165356 2.619293 3.168192 3.831558 1.781566 1.788930 0.000000 6.923183 5.416684 4.677627 7.718730 7.362448 3.256025 1.108266 2.120210 2.185531 7.458780 5.109997 5.463172 4.976381 5.331439 7.549909 8.786661 7.695054 8.466711 7.068951 7.177560 0.000000 7.158568 5.698278 4.680352 7.613988 7.734021 3.254508 1.108311 2.120056 2.185581 7.827283 5.734872 5.622289 5.109786 4.976528 7.277055 8.712773 7.479277 8.820791 7.686403 7.407801 1.772402 0.000000 8.077601 6.532561 6.049468 8.662370 8.900791 4.630922 2.198219 3.474456 1.105339 8.450861 6.376220 6.141622 6.702160 6.472559 8.612309 9.750059 8.316824 9.967872 8.737023 8.860324 2.515226 2.517200 0.000000 6.632005 5.102364 4.955792 7.355611 7.520040 3.698931 2.200161 2.802863 1.103897 6.872713 4.843282 4.661341 5.685203 5.524589 7.477435 8.405091 7.019598 8.552738 7.311358 7.645472 2.547752 3.106820 1.792230 0.000000 6.883446 5.406739 4.962027 7.249215 7.890698 3.700759 2.200257 2.805046 1.103884 7.278294 5.507015 4.852834 5.806349 5.184027 7.203871 8.331679 6.785186 8.909927 7.917813 7.867190 3.106770 2.546005 1.792284 1.786049 0.000000 4.1781816 0.4837264 0.4705310 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 3741 NPrTT= 18382 LenC2= 3480 LenP2D= 11951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.35D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.709784195605 -351.804437391869 -0.094653196264 -351.981457453795 -0.177020061926 -351.982528884059 -0.001071430263 -351.983615855997 -0.001086971938 -351.983631281029 -0.000015425032 -351.983646215745 -0.000014934716 -351.983714861384 -0.000068645639 -351.983715042103 -0.000000180719 -351.983715059384 -0.000000017282 -351.983715074536 -0.000000015151 -351.983715075646 -0.000000001110 -351.983715075921 -0.000000000275 -351.983715075923 -0.000000000003 -351.983715076 14 3.504381573277e+02 -1.651004565703e+03 5.308940294411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29209994. IVT= 64960 IEndB= 64960 NGot= 2818572288 MDV= 2790356073 LenX= 2790356073 LenY= 2790340748 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.48721902e-02 -7.74522187e-02 -7.59054614e-02 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006287962 0.012046723 0.006525592 0.003229465 -0.011047555 -0.006211047 -0.007589564 0.001180693 0.000589252 0.002268349 -0.006093118 -0.001122796 0.007359531 0.000143116 -0.005480335 0.063902920 0.001625098 0.006345232 0.007537957 0.002856718 0.002127713 -0.062741053 0.002725013 -0.004140689 -0.005973371 -0.009390369 -0.005655450 0.001443129 -0.004195657 -0.005953730 -0.001739213 0.003615878 -0.004800956 -0.004088703 -0.005662376 0.000912067 0.003511324 0.007168985 0.000792834 0.003358681 -0.002624322 0.006760945 -0.002076774 0.004108618 0.005029617 0.006903503 -0.001072956 0.000909289 -0.002862457 -0.006990164 0.002589856 0.007413973 0.001312209 0.000079446 -0.002266653 0.004270323 -0.005568879 -0.002353971 0.003363117 0.005512907 -0.002326070 0.006971765 -0.002561492 -0.003166882 0.001842896 0.006917713 -0.007399417 -0.001189085 -0.001298769 0.002301215 -0.000398206 -0.004968119 0.001642043 -0.004567344 0.002669800 0.063902920 0.011389535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -351.989426472160 -351.989758563087 -0.000332090928 -351.989758743847 -0.000000180759 -351.989783931700 -0.000025187853 -351.989783393121 0.000000538579 -351.989784128478 -0.000000735357 -351.989784167220 -0.000000038742 -351.989784176904 -0.000000009685 -351.989784176987 -0.000000000082 -351.989784176995 -0.000000000009 -351.989784177 10 3.498751166926e+02 -1.638057954804e+03 5.247561794901e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29207948. IVT= 64960 IEndB= 64960 NGot= 2818572288 MDV= 2790356073 LenX= 2790356073 LenY= 2790340748 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= 7503 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 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 -9.913718 -9.908680 -9.900314 -9.889568 -9.889099 -9.887518 -9.885283 -9.878873 -9.878848 -0.734489 -0.711336 -0.683600 -0.628576 -0.609804 -0.580471 -0.556862 -0.487206 -0.436879 -0.410735 -0.406442 -0.397987 -0.384584 -0.365838 -0.356230 -0.344108 -0.335700 -0.328121 -0.317706 -0.309887 -0.303855 -0.279053 -0.277986 -0.275594 -0.207007 -0.205813 0.029218 0.035526 0.079942 0.095838 0.101205 0.110037 0.119971 0.127293 0.133500 0.143599 0.151432 0.161814 0.163359 0.173053 0.173752 0.180184 0.186042 0.190222 0.199184 0.206241 0.210885 0.217054 0.221235 0.225144 0.244356 0.259796 0.277865 0.281768 0.286735 0.293524 0.295610 0.302650 0.311174 0.329003 0.334650 0.355089 0.364853 0.368989 0.387640 0.403592 0.420569 0.446256 0.455183 0.472336 0.481667 0.488411 0.495105 0.516779 0.572361 0.624775 0.638864 0.696845 0.756287 0.841077 0.891156 0.898803 0.937414 0.952023 0.953797 0.971751 1.011271 1.043392 1.061061 1.067349 1.068025 1.089371 1.092413 1.100778 1.126525 1.137263 1.162217 1.199484 1.225745 1.280387 1.295354 1.302333 1.346044 1.400819 22.386864 22.509171 22.571921 22.625223 22.630586 22.646626 22.677545 22.685408 22.865081 15.958813 15.957716 15.960359 15.958280 15.946487 15.959852 15.957945 15.956983 15.957679 1.346455 1.458702 1.448739 1.634184 1.339435 1.393863 1.441112 1.328299 1.141312 1.081856 0.902831 0.902120 0.998574 1.190286 1.011646 1.208244 1.112958 1.024120 1.125671 1.039832 1.088716 1.219411 1.236350 1.220814 1.231451 1.196462 1.421531 1.358099 1.174296 0.948148 1.047348 1.008822 1.037909 1.036343 1.004400 0.978914 1.100688 0.880486 0.999283 1.086037 1.158017 0.997688 1.513909 1.352666 1.308666 1.299392 1.258172 1.076616 1.011898 1.195181 1.497086 1.607704 1.359178 1.364831 1.291584 1.347369 1.574785 1.230318 1.507555 1.075515 1.444694 1.754100 1.469632 1.662052 1.291336 2.281487 2.440907 2.196689 2.112996 1.716957 1.977908 1.904798 2.024952 1.205406 1.860470 1.699445 2.025029 1.655632 2.183309 2.891624 3.074341 3.417623 3.153311 3.181036 3.175663 3.077535 3.190484 2.695840 2.504306 2.710999 2.487629 2.571747 2.647918 2.719899 2.606627 2.553482 2.682387 2.593634 3.585564 2.787318 2.698689 2.616134 2.789831 2.760509 57.387670 57.412343 57.403517 57.394925 57.397419 57.386210 57.372614 57.375009 57.443826 3.498751166926D+02 PT874.900S 2017-07-18T00:01:14.000+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 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.040806 -0.398368 -0.509655 -0.723408 -0.722207 -0.024053 -0.462880 -0.009641 -0.667997 0.213520 0.214982 0.215973 0.243138 0.243462 0.214049 0.215664 0.218239 0.215012 0.217560 0.214351 0.233299 0.233684 0.214354 0.226107 0.225622 0.00000 -9.88752 -9.88528 -9.87887 -9.87885 -0.73449 -0.71134 -0.68360 -0.62858 -0.60980 -0.58047 -0.55686 -0.48721 -0.43688 -0.41073 -0.40644 -0.39799 -0.38458 -0.36584 -0.35623 -0.34411 -0.33570 -0.32812 -0.31771 -0.30989 -0.30385 -0.27905 -0.27799 -0.27559 -0.20701 -0.20581 0.02922 0.03553 0.07994 0.09584 0.10121 0.11004 0.11997 0.12729 0.13350 0.14360 0.15143 0.16181 0.16336 0.17305 0.17375 0.18018 0.18604 0.19022 0.19918 0.20624 0.21088 0.21705 0.22123 0.22514 0.24436 0.25980 0.27786 0.28177 0.28674 0.29352 0.29561 0.30265 0.31117 0.32900 0.33465 0.35509 0.36485 0.36899 0.38764 0.40359 0.42057 0.44626 0.45518 0.47234 0.48167 0.48841 0.49511 0.51678 0.57236 0.62478 0.63886 0.69684 0.75629 0.84108 0.89116 0.89880 0.93741 0.95202 0.95380 0.97175 1.01127 1.04339 1.06106 1.06735 1.06803 1.08937 1.09241 1.10078 1.12652 1.13726 1.16222 1.19948 1.22574 1.28039 1.29535 1.30233 1.34604 1.40082 22.38686 22.50917 22.57192 22.62522 22.63059 22.64663 22.67755 22.68541 22.86508 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 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 -9.91372 -9.90868 -9.90031 -9.88957 -9.88910 -9.88752 -9.88528 -9.87887 -9.87885 -0.73449 -0.71134 -0.68360 -0.62858 -0.60980 -0.58047 -0.55686 -0.48721 -0.43688 -0.41073 -0.40644 -0.39799 -0.38458 -0.36584 -0.35623 -0.34411 -0.33570 -0.32812 -0.31771 -0.30989 -0.30385 -0.27905 -0.27799 -0.27559 -0.20701 -0.20581 0.02922 0.03553 0.07994 0.09584 0.10121 0.11004 0.11997 0.12729 0.13350 0.14360 0.15143 0.16181 0.16336 0.17305 0.17375 0.18018 0.18604 0.19022 0.19918 0.20624 0.21088 0.21705 0.22123 0.22514 0.24436 0.25980 0.27786 0.28177 0.28674 0.29352 0.29561 0.30265 0.31117 0.32900 0.33465 0.35509 0.36485 0.36899 0.38764 0.40359 0.42057 0.44626 0.45518 0.47234 0.48167 0.48841 0.49511 0.51678 0.57236 0.62478 0.63886 0.69684 0.75629 0.84108 0.89116 0.89880 0.93741 0.95202 0.95380 0.97175 1.01127 1.04339 1.06106 1.06735 1.06803 1.08937 1.09241 1.10078 1.12652 1.13726 1.16222 1.19948 1.22574 1.28039 1.29535 1.30233 1.34604 1.40082 22.38686 22.50917 22.57192 22.62522 22.63059 22.64663 22.67755 22.68541 22.86508 -0.00010 -0.00027 0.60054 -0.00204 0.00014 -0.00002 0.00005 -0.00079 -0.00139 -0.07117 0.02985 0.04934 -0.00971 0.00002 -0.02302 -0.02137 -0.07582 -0.00495 0.00559 0.00061 0.00190 -0.01415 0.01387 0.00093 -0.00129 -0.00678 0.00042 0.00132 0.00028 -0.00005 -0.00445 0.00017 0.00038 0.00311 0.00301 -0.00539 -0.00296 -0.02037 -0.04164 -0.02808 0.00410 0.01079 0.01650 0.04171 -0.02606 -0.00143 0.00434 0.00129 0.00109 0.01818 -0.00110 0.02594 0.00472 0.00307 -0.00219 0.00232 -0.00563 0.00146 -0.00326 0.01562 -0.00016 0.00445 -0.00938 0.00042 -0.01083 0.01550 -0.00827 -0.00191 -0.00179 0.01371 0.00051 -0.00822 -0.02722 -0.00830 0.04494 -0.02002 0.03755 0.06662 -0.01362 -0.01018 0.00579 -0.02037 -0.00070 0.01106 -0.00150 0.00747 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|11 H 1S|2S|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17436 0.81419 0.72422 0.55728 0.85566 0.86155 0.88090 0.05236 0.03165 0.07565 1.17435 0.81421 0.72657 0.62801 0.85988 0.90479 0.87633 0.05960 0.19474 0.15111 1.17423 0.81423 0.72642 0.64426 0.84680 0.92898 0.91261 0.09368 0.19538 0.15881 1.17427 0.81435 0.72506 0.69406 0.91198 0.90520 0.88294 0.22514 0.21585 0.16401 1.17427 0.81435 0.72509 0.69392 0.90902 0.87517 0.91587 0.21988 0.14715 0.23789 1.17451 0.81384 0.74505 0.33904 0.93861 0.79762 0.80568 0.01915 0.20054 0.19387 1.17425 0.81431 0.72742 0.63299 0.85085 0.89879 0.93172 0.11997 0.12235 0.18142 1.17451 0.81385 0.74574 0.34007 0.93520 0.80410 0.80108 -0.01441 0.20450 0.21183 1.17427 0.81440 0.72791 0.67637 0.91349 0.86547 0.91703 0.20510 0.14433 0.22244 0.51739 0.27899 0.51402 0.27525 0.51412 0.27482 0.50990 0.25220 0.51011 0.25203 0.51181 0.27818 0.51106 0.27629 0.51116 0.27371 0.51107 0.27624 0.51120 0.27357 0.51177 0.27855 0.50915 0.26103 0.50906 0.26057 0.51121 0.27649 0.51056 0.26500 0.51053 0.26541 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 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.027840 -0.389603 -0.495407 -0.712839 -0.712591 -0.027907 -0.454086 -0.016471 -0.660814 0.203622 0.210729 0.211052 0.237907 0.237867 0.210011 0.212647 0.215130 0.212685 0.215232 0.209684 0.229821 0.230370 0.212299 0.224434 0.224068 0.00000 8.29481075e-02 -8.13662252e-02 -9.21146606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2108 -0.2068 -0.2341 0.3769 -50.6317 -58.2288 -57.7774 -0.1527 0.4156 -0.0092 4.9143 -2.6828 -2.2315 -0.1527 0.4156 -0.0092 -41.5769 1.9205 1.7027 -4.0428 2.8521 -1.2110 -3.7246 1.9395 0.6176 2.0069 -2756.8974 -300.7588 -209.7778 -48.3164 -28.7709 -25.4744 3.0562 -21.2071 5.0334 -548.7262 -527.2182 -85.7554 2.9601 -6.5265 -5.8027 0 -351.9897842 7.515E-9 5.684E-6 3.6536556,-1.9946211,-1.6590345,-0.1134953,0.3089726,-0.0068602 C01 [X(C9H16)] 0.0829481 -0.0813662 -0.0921147 @ 0.000004823 -0.000012949 -0.000009932 0.000007982 -0.000002060 -0.000001698 -0.000007340 0.000007331 0.000012642 -0.000003464 0.000004335 0.000010236 -0.000011798 -0.000004462 0.000003526 0.000002583 -0.000003072 -0.000003343 0.000006055 -0.000000621 -0.000013494 -0.000005452 0.000000517 -0.000001826 -0.000001331 0.000010984 0.000015889 -0.000002065 -0.000000818 0.000006811 -0.000003311 -0.000001434 -0.000000866 -0.000002906 -0.000001895 0.000003242 0.000006079 -0.000001063 -0.000006653 -0.000000800 0.000004467 -0.000003290 0.000000910 0.000003577 -0.000007575 0.000000634 -0.000000740 0.000003408 0.000000170 0.000001334 0.000003156 0.000004959 -0.000000359 -0.000002777 0.000002123 -0.000004321 -0.000002922 0.000002919 0.000002563 -0.000005740 0.000001735 -0.000005655 -0.000001205 0.000002557 0.000013825 0.000003275 -0.000001062 -0.000001083 0.000000594 -0.000003124 -0.000012092 -0.000002452 -0.000000874 0.000003691 0.000000994 108.0963 AuxInfo=1/0/N:9,4,5,7,8,6,3,2,1/E:(2,3)/CRV:5.2,6.2/rA:25CCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;;s6s7;s7;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000142132 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:9,4,5,7,8,6,3,2,1/E:(2,3)/CRV:5.2,6.2/rA:25CCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;;s6s7;s7;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23310.inp" -scrdir="/scratch/" chk=000142132-Freq.chk nprocshared=8 mem=21GB #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 000142132 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000110 0.000038 0.028444 0.011249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.383297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 411.4368691362 122 280 122 35 35 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 25 25 25 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 0 108.0963 AuxInfo=1/0/N:9,4,5,7,8,6,3,2,1/E:(2,3)/CRV:5.2,6.2/rA:25CCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;;s6s7;s7;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555059 0.000000 2.621988 1.557162 0.000000 1.548497 2.579851 3.169443 0.000000 1.548607 2.579357 3.171254 2.552416 0.000000 3.924699 2.523552 1.475272 4.517560 4.514603 0.000000 6.504682 4.985109 4.187973 7.122236 7.118070 2.712835 0.000000 5.084586 3.602636 2.711205 5.693824 5.687682 1.235985 1.476892 0.000000 6.983375 5.443322 4.992165 7.559026 7.841138 3.609880 1.552506 2.527527 0.000000 1.111072 2.145489 3.532542 2.157836 2.157648 4.667775 7.073519 5.732280 7.370001 0.000000 2.186061 1.107836 2.175872 3.525823 2.807729 2.743974 4.885254 3.627342 5.338451 2.451958 0.000000 2.186610 1.107720 2.176389 2.811896 3.525606 2.748316 4.889032 3.634170 5.045451 2.450604 1.776995 0.000000 2.859862 2.192693 1.107910 3.529002 2.820410 2.116340 4.677724 3.250662 5.701077 3.845801 2.534635 3.094141 0.000000 2.864681 2.193209 1.107852 2.823245 3.539994 2.116286 4.674823 3.251782 5.421055 3.848337 3.094122 2.532841 1.774821 0.000000 2.208062 2.915764 2.924559 1.106279 2.812256 4.294179 6.926771 5.485072 7.527596 3.095211 3.922158 3.278806 3.149616 2.308588 0.000000 2.199366 3.536796 4.207389 1.105961 2.813218 5.593500 8.216662 6.781792 8.645548 2.479028 4.359117 3.789001 4.422488 3.869144 1.781759 0.000000 2.205745 2.792806 3.451175 1.106349 3.522604 4.580475 6.990632 5.647978 7.223544 2.532815 3.794223 2.571853 4.092633 3.000970 1.788902 1.788928 0.000000 2.198892 3.535986 4.208948 2.813220 1.105944 5.591092 8.212882 6.776478 8.899565 2.477675 3.784927 4.358544 3.865349 4.433718 3.169222 2.621466 3.832214 0.000000 2.205353 2.790919 3.452705 3.522221 1.106233 4.574075 6.981961 5.635948 7.721273 2.532435 2.565586 3.791097 3.002911 4.101978 3.830491 3.832446 4.381540 1.789170 0.000000 2.208986 2.917037 2.928526 2.812496 1.106352 4.293021 6.924440 5.480585 7.820162 3.095633 3.275375 3.924822 2.304902 3.165357 2.619293 3.168192 3.831559 1.781566 1.788930 0.000000 6.923184 5.416685 4.677627 7.718730 7.362448 3.256025 1.108266 2.120210 2.185531 7.458780 5.109997 5.463171 4.976381 5.331438 7.549910 8.786661 7.695054 8.466711 7.068951 7.177560 0.000000 7.158568 5.698278 4.680351 7.613988 7.734021 3.254508 1.108311 2.120056 2.185582 7.827283 5.734871 5.622289 5.109786 4.976527 7.277054 8.712773 7.479276 8.820791 7.686402 7.407801 1.772402 0.000000 8.077601 6.532561 6.049468 8.662370 8.900791 4.630922 2.198219 3.474456 1.105339 8.450861 6.376219 6.141622 6.702160 6.472559 8.612309 9.750059 8.316824 9.967871 8.737022 8.860324 2.515225 2.517200 0.000000 6.632005 5.102364 4.955792 7.355611 7.520040 3.698932 2.200162 2.802863 1.103897 6.872713 4.843282 4.661341 5.685203 5.524589 7.477435 8.405091 7.019598 8.552737 7.311359 7.645472 2.547752 3.106821 1.792231 0.000000 6.883446 5.406740 4.962027 7.249215 7.890698 3.700760 2.200257 2.805047 1.103884 7.278294 5.507015 4.852834 5.806349 5.184027 7.203872 8.331680 6.785185 8.909927 7.917813 7.867190 3.106770 2.546005 1.792284 1.786050 0.000000 C9H16 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 0 108.0963 AuxInfo=1/0/N:9,4,5,7,8,6,3,2,1/E:(2,3)/CRV:5.2,6.2/rA:25CCCCCC2CC2CHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;;s6s7;s7;s1;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 4.1781814 0.4837264 0.4705309 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= 3741 NPrTT= 18382 LenC2= 3480 LenP2D= 11951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.35D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.736978775379 -351.823242925143 -0.086264149764 -351.987461113892 -0.164218188750 -351.988212250955 -0.000751137063 -351.989322433715 -0.001110182759 -351.989609196227 -0.000286762513 -351.989621879717 -0.000012683489 -351.989718752966 -0.000096873250 -351.989718877152 -0.000000124185 -351.989718895532 -0.000000018380 -351.989718903282 -0.000000007750 -351.989718911838 -0.000000008555 -351.989718911940 -0.000000000103 -351.989718911953 -0.000000000013 -351.989718912 14 3.498753593795e+02 -1.638058193744e+03 5.247562463163e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29208156. IVT= 65168 IEndB= 65168 NGot= 2818572288 MDV= 2790355865 LenX= 2790355865 LenY= 2790340540 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29206094. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 1.59D+02 7.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 1.08D+02 2.94D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 3.60D-01 6.97D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 2.98D-05 6.98D-04. 25 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 2.15D-09 5.09D-06. 3 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 6.36D-14 2.89D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 328 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.853 0.185 79.877 -2.683 0.217 77.084 207.951 2.264 121.281 -7.342 0.560 122.672 (Enter /mnt/data/applications/G09/g09/l716.exe) PT446.200S 2017-07-18T00:02:23.000+02:00 -9.91372 -9.90868 -9.90030 -9.88956 -9.88910 -9.88752 -9.88528 -9.87887 -9.87884 -0.73448 -0.71133 -0.68360 -0.62858 -0.60980 -0.58047 -0.55686 -0.48720 -0.43687 -0.41073 -0.40644 -0.39799 -0.38458 -0.36584 -0.35623 -0.34411 -0.33570 -0.32812 -0.31771 -0.30989 -0.30386 -0.27905 -0.27799 -0.27559 -0.20701 -0.20581 0.02922 0.03553 0.07995 0.09584 0.10121 0.11003 0.11997 0.12729 0.13350 0.14360 0.15144 0.16181 0.16335 0.17305 0.17375 0.18019 0.18604 0.19022 0.19918 0.20624 0.21088 0.21705 0.22124 0.22515 0.24435 0.25980 0.27786 0.28177 0.28673 0.29352 0.29561 0.30264 0.31117 0.32900 0.33466 0.35510 0.36486 0.36901 0.38763 0.40359 0.42056 0.44626 0.45521 0.47235 0.48168 0.48841 0.49510 0.51676 0.57237 0.62479 0.63885 0.69685 0.75631 0.84109 0.89116 0.89880 0.93742 0.95203 0.95380 0.97175 1.01128 1.04339 1.06106 1.06735 1.06802 1.08937 1.09241 1.10077 1.12653 1.13726 1.16221 1.19948 1.22573 1.28038 1.29535 1.30233 1.34604 1.40082 22.38686 22.50918 22.57192 22.62522 22.63060 22.64663 22.67755 22.68540 22.86508 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 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.027785 -0.389507 -0.495381 -0.712877 -0.712592 -0.027887 -0.454044 -0.016499 -0.660821 0.203618 0.210680 0.211034 0.237892 0.237847 0.209995 0.212653 0.215141 0.212683 0.215225 0.209656 0.229811 0.230361 0.212298 0.224435 0.224063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C 0.175833 0.032207 -0.019642 -0.075088 -0.075028 -0.027887 0.006129 -0.016499 -0.000025 0.00000 7.99599017e-02 7.10797468e-02 1.02482694e-01 1.36853108e+02 1.85154274e-01 7.98769839e+01 -2.68252595e+00 2.16998787e-01 7.70836925e+01 -29.8888 -26.9721 -10.2124 -7.3939 -0.0006 -0.0005 0.0006 34.0409 60.9334 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 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|A|A|A -29.6159 33.4804 60.6250 92.4639 139.7009 178.2921 215.2254 215.4965 240.3708 259.2793 329.8468 355.9584 363.3366 413.6265 490.0150 532.3573 733.3394 751.5881 776.9014 789.7478 908.9857 943.4162 945.6436 958.7613 974.6450 992.5972 1063.0365 1081.0224 1113.8574 1118.2846 1164.4303 1191.5806 1199.6378 1252.2643 1258.5349 1280.4513 1316.8894 1321.1104 1331.8540 1351.9331 1375.4164 1387.2337 1392.3109 1454.8085 1463.8326 1465.1347 1470.2684 1472.4114 1476.1897 1484.5856 1485.2922 1489.0230 2275.9674 2956.6198 2968.6353 2969.1240 2972.2926 2973.9863 2985.7141 2988.0390 3013.3650 3016.2637 3045.9286 3060.8415 3066.4999 3068.1661 3070.0424 3086.4036 3096.2911 2.1474 3.1007 3.1227 1.9057 2.7967 1.8360 1.1849 2.2886 1.0386 1.8141 2.9666 2.2073 2.2146 4.2427 3.3201 3.2217 3.0269 1.1976 1.1720 3.1927 1.1988 2.2114 1.3653 2.1793 1.8744 2.0129 1.9870 1.4595 1.6037 1.7894 2.4989 1.9059 1.3153 1.1470 1.5154 1.1038 1.5051 1.5873 1.4659 1.3720 1.2106 1.1957 1.2159 1.0712 1.0742 1.0457 1.0914 1.0420 1.0539 1.0560 1.0507 1.0540 11.6874 1.0796 1.0354 1.0499 1.0586 1.0444 1.0624 1.0354 1.0996 1.1006 1.1038 1.0996 1.1000 1.0985 1.0991 1.1001 1.1013 0.0011 0.0020 0.0068 0.0096 0.0322 0.0344 0.0323 0.0626 0.0354 0.0719 0.1902 0.1648 0.1722 0.4277 0.4697 0.5379 0.9591 0.3986 0.4168 1.1732 0.5836 1.1597 0.7194 1.1803 1.0491 1.1685 1.3229 1.0049 1.1723 1.3184 1.9963 1.5944 1.1152 1.0598 1.4142 1.0663 1.5378 1.6323 1.5320 1.4775 1.3494 1.3558 1.3887 1.3358 1.3562 1.3226 1.3900 1.3311 1.3531 1.3712 1.3657 1.3769 35.6698 5.5605 5.3761 5.4530 5.5101 5.4423 5.5799 5.4467 5.8830 5.8996 6.0335 6.0696 6.0943 6.0924 6.1033 6.1743 6.2207 0.0175 0.1129 1.2654 0.1277 3.0752 4.0807 0.0597 0.2892 0.0991 5.1103 4.0519 0.2963 0.6128 4.2655 4.6704 1.5384 3.6257 4.4085 6.6768 1.6707 1.9320 0.1597 0.4752 0.1472 0.0800 9.0611 7.3443 0.4688 1.1465 0.2777 0.3772 5.3386 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