Gaussian 09 GINC-KIMIK2064 CBGUSER 000219683 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,11,4,3,8,9,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:26OOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26719.inp" -scrdir="/scratch/" chk=000219683.chk nprocshared=4 mem=3GB #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 000219683 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 5 7 6 25 4 5 13 14 6 15 16 17 18 19 20 8 9 10 21 11 22 12 23 12 24 26 1.4616 1.3756 1.444 0.9746 1.5279 1.5279 1.1097 1.1097 1.5297 1.1097 1.1096 1.1028 1.1028 1.104 1.104 1.3999 1.4117 1.4006 1.0832 1.3901 1.0866 1.3951 1.09 1.4041 1.0901 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 5 6 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 17 2 2 2 4 4 19 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 25 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 11 26 26 118.2077 110.1752 110.7796 110.9924 110.994 109.3408 109.3402 105.235 111.139 111.1483 111.1465 109.0346 109.0406 105.1313 102.5269 108.6794 108.6755 112.8865 112.8863 110.7293 103.9508 108.8983 108.878 112.4441 112.4432 109.9648 125.4465 112.6386 121.9148 118.1841 121.9059 119.91 118.4789 119.5068 122.0143 120.8866 119.2091 119.9043 120.6012 119.7178 119.681 119.9343 120.2335 119.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 7 5 5 25 25 25 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 9 9 1 1 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 24 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 7 7 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 17 18 8 9 4 19 20 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 26 11 26 10 26 10 26 -179.9897 -60.2765 60.299 0.0056 -179.9938 179.8091 59.7533 -60.146 -179.9734 -58.3394 58.3862 58.3576 179.9915 -63.2828 -58.304 63.33 -179.9444 -179.9953 63.2668 -63.262 -57.3611 -174.099 59.3722 57.369 -59.3689 174.1023 179.9432 -62.4308 62.3418 57.0837 174.7097 -60.5177 -57.1954 60.4307 -174.7968 179.9973 -0.0037 -0.0034 179.9957 -179.9979 0.0019 0.0027 -179.9976 0.0014 -179.9989 -179.9977 0.0021 0.0 -179.9989 -179.9997 0.0014 0.0012 -179.9979 -179.9985 0.0023 -0.002 179.9972 179.997 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4520 LenP2D= 15331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.38D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00364 0.00389 0.00397 0.00865 0.01107 0.01964 0.02004 0.02028 0.02073 0.02088 0.02089 0.02104 0.02116 0.02127 0.02156 0.03605 0.03661 0.04507 0.04871 0.05347 0.05394 0.05420 0.06116 0.07890 0.08242 0.10892 0.10971 0.12056 0.12130 0.13491 0.13510 0.15355 0.15997 0.16000 0.16061 0.16097 0.16253 0.20663 0.21912 0.21999 0.22018 0.22294 0.23193 0.24010 0.25949 0.28453 0.29438 0.29754 0.30649 0.32395 0.32629 0.32636 0.32642 0.33159 0.33245 0.33285 0.33373 0.34588 0.34810 0.34853 0.35170 0.35267 0.35755 0.40856 0.41250 0.41990 0.44784 0.45670 0.46112 0.48307 0.49982 0.53492 RFO step: Lambda=-2.79385633D-07. 1 2 3 0.00139231 0.00000115 0.00000000 0.00000040 0.00000007 0.00000007 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 R26 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 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 D55 D56 D57 D58 D59 2.78567 2.65468 2.78353 1.87146 2.92041 2.89148 2.09198 2.09217 2.89311 2.09257 2.09268 2.09831 2.09831 2.10187 2.10180 2.67944 2.67949 2.67375 2.06736 2.66102 2.06835 2.66770 2.07122 2.67844 2.07084 2.06921 2.05641 1.91139 1.94790 1.92677 1.92676 1.89708 1.89612 1.86701 1.95773 1.92673 1.92718 1.89097 1.89097 1.86746 1.86610 1.91425 1.91461 1.93661 1.93726 1.89494 1.86305 1.93530 1.93515 1.92051 1.92014 1.88995 2.17229 2.01251 2.09839 2.08146 2.11548 2.08624 2.09072 2.07013 2.12234 2.11023 2.07857 2.09438 2.10406 2.08387 2.09525 2.08152 2.10102 2.10065 -3.13385 -1.03266 1.04715 -0.00476 3.13563 3.14016 1.04836 -1.05174 -3.13765 -1.02693 1.03451 1.03366 -3.13881 -1.07737 -1.02699 1.08373 -3.13802 3.13575 1.04891 -1.05979 -1.01835 -3.10519 1.06929 1.00733 -1.07951 3.09497 -3.13775 -1.03644 1.04451 1.01422 3.11553 -1.08671 -1.00597 1.09534 -3.10690 3.13953 -0.00206 -0.00079 3.14079 -3.13944 0.00084 0.00100 3.14128 0.00004 3.14130 -3.14154 -0.00028 -0.00045 3.14076 -3.14069 0.00053 0.00050 -3.14130 -3.14076 0.00063 -0.00029 3.14151 -3.14150 0.00029 -0.00007 0.00010 -0.00002 -0.00012 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00012 -0.00002 0.00014 -0.00002 0.00002 0.00003 0.00008 0.00001 0.00002 0.00020 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00001 0.00006 -0.00001 0.00001 -0.00004 -0.00006 0.00003 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 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 -0.00013 0.00010 0.00002 0.00003 0.00012 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 -0.00001 -0.00002 0.00000 -0.00008 -0.00004 -0.00003 0.00006 0.00003 0.00006 -0.00005 -0.00004 -0.00003 0.00003 0.00001 0.00009 0.00007 0.00006 0.00005 -0.00005 -0.00003 -0.00010 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00005 -0.00006 0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00010 0.00011 0.00006 -0.00011 -0.00010 0.00003 0.00000 0.00006 0.00007 0.00004 0.00010 0.00007 0.00005 0.00011 0.00003 0.00001 0.00007 -0.00010 -0.00019 -0.00001 -0.00015 -0.00024 -0.00007 -0.00003 -0.00012 0.00006 0.00009 0.00011 0.00006 0.00015 0.00018 0.00012 0.00002 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00026 -0.00007 -0.00022 0.00004 0.00005 0.00002 0.00004 -0.00008 0.00003 0.00003 0.00006 0.00005 -0.00001 -0.00002 0.00015 0.00013 0.00025 -0.00006 0.00032 -0.00005 0.00007 0.00008 0.00015 0.00003 0.00005 0.00070 0.00012 -0.00003 -0.00009 -0.00005 0.00019 0.00002 -0.00003 -0.00010 -0.00016 -0.00015 0.00036 0.00020 -0.00014 0.00033 0.00012 0.00031 -0.00038 -0.00043 0.00005 -0.00022 0.00003 0.00004 -0.00005 0.00003 0.00017 -0.00010 -0.00003 0.00013 -0.00004 -0.00001 0.00005 -0.00016 0.00015 0.00001 -0.00003 0.00025 -0.00022 0.00004 -0.00005 0.00001 0.00004 -0.00022 0.00018 0.00137 0.00118 0.00151 -0.00075 -0.00067 0.00037 0.00054 0.00029 0.00048 0.00076 0.00039 0.00032 0.00060 0.00024 0.00045 0.00073 0.00037 -0.00083 -0.00097 -0.00049 -0.00084 -0.00098 -0.00050 -0.00077 -0.00091 -0.00043 0.00077 0.00064 0.00084 0.00079 0.00066 0.00086 0.00065 0.00052 0.00072 0.00022 0.00023 0.00015 0.00016 -0.00025 -0.00015 -0.00018 -0.00008 -0.00005 0.00003 -0.00006 0.00003 0.00012 0.00005 0.00001 -0.00006 -0.00001 0.00010 -0.00010 0.00001 -0.00002 -0.00013 0.00005 -0.00006 -0.00044 0.00036 -0.00005 -0.00020 0.00016 0.00006 0.00000 0.00002 -0.00010 0.00001 0.00001 0.00007 0.00007 -0.00001 -0.00002 0.00014 0.00004 0.00019 -0.00008 0.00033 -0.00006 0.00008 0.00007 0.00008 0.00002 0.00004 0.00068 0.00012 -0.00010 -0.00013 -0.00008 0.00024 0.00005 0.00003 -0.00015 -0.00020 -0.00019 0.00039 0.00022 -0.00005 0.00040 0.00019 0.00037 -0.00043 -0.00046 -0.00005 -0.00014 0.00002 0.00003 -0.00006 0.00002 0.00014 -0.00010 -0.00005 0.00015 -0.00006 0.00001 0.00005 -0.00015 0.00020 -0.00005 -0.00001 0.00023 -0.00022 0.00003 -0.00009 0.00005 0.00004 -0.00024 0.00020 0.00147 0.00130 0.00157 -0.00086 -0.00077 0.00039 0.00054 0.00034 0.00054 0.00080 0.00050 0.00039 0.00065 0.00035 0.00049 0.00074 0.00044 -0.00093 -0.00116 -0.00050 -0.00099 -0.00122 -0.00056 -0.00080 -0.00103 -0.00037 0.00085 0.00075 0.00090 0.00093 0.00083 0.00098 0.00067 0.00057 0.00072 0.00022 0.00022 0.00014 0.00014 -0.00024 -0.00015 -0.00017 -0.00007 -0.00005 0.00003 -0.00005 0.00003 0.00011 0.00004 0.00001 -0.00006 0.00000 0.00010 -0.00008 0.00002 -0.00003 -0.00013 0.00005 -0.00006 2.78523 2.65504 2.78349 1.87126 2.92057 2.89153 2.09199 2.09219 2.89301 2.09258 2.09269 2.09839 2.09838 2.10186 2.10179 2.67958 2.67953 2.67394 2.06728 2.66135 2.06829 2.66778 2.07128 2.67852 2.07086 2.06925 2.05710 1.91151 1.94780 1.92664 1.92668 1.89732 1.89617 1.86704 1.95758 1.92653 1.92699 1.89135 1.89119 1.86741 1.86650 1.91444 1.91497 1.93618 1.93680 1.89489 1.86290 1.93531 1.93518 1.92045 1.92016 1.89009 2.17220 2.01245 2.09854 2.08139 2.11549 2.08630 2.09057 2.07033 2.12229 2.11022 2.07880 2.09416 2.10409 2.08379 2.09530 2.08156 2.10078 2.10085 -3.13239 -1.03136 1.04873 -0.00561 3.13485 3.14056 1.04891 -1.05140 -3.13711 -1.02614 1.03500 1.03405 -3.13817 -1.07703 -1.02650 1.08447 -3.13758 3.13482 1.04775 -1.06029 -1.01935 -3.10641 1.06873 1.00653 -1.08054 3.09460 -3.13689 -1.03568 1.04541 1.01516 3.11637 -1.08573 -1.00529 1.09592 -3.10618 3.13975 -0.00184 -0.00066 3.14093 -3.13969 0.00069 0.00083 3.14121 -0.00001 3.14133 -3.14159 -0.00026 -0.00034 3.14080 -3.14068 0.00047 0.00049 -3.14120 -3.14084 0.00065 -0.00032 3.14137 -3.14146 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000034 0.004746 0.001392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.358538e-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 R26 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 5 7 6 25 4 5 13 14 6 15 16 17 18 19 20 8 9 10 21 11 22 12 23 12 24 26 1.4741 1.4048 1.473 0.9903 1.5454 1.5301 1.107 1.1071 1.531 1.1073 1.1074 1.1104 1.1104 1.1123 1.1122 1.4179 1.4179 1.4149 1.094 1.4082 1.0945 1.4117 1.096 1.4174 1.0958 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 A43 A44 5 6 4 4 4 5 5 13 3 3 3 6 6 15 1 1 1 3 3 17 2 2 2 4 4 19 1 1 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 25 5 13 14 13 14 14 6 15 16 15 16 16 3 17 18 17 18 18 4 19 20 19 20 20 8 9 9 10 21 21 11 22 22 12 23 23 12 24 24 11 26 26 117.8238 109.5145 111.6067 110.3956 110.395 108.6946 108.6398 106.9718 112.1695 110.3936 110.4193 108.3445 108.3445 106.9977 106.9196 109.6785 109.699 110.9597 110.997 108.572 106.7448 110.8842 110.876 110.037 110.0161 108.2861 124.4633 115.3081 120.2286 119.2587 121.2083 119.533 119.7893 118.6097 121.601 120.9074 119.0933 119.9993 120.5538 119.3972 120.049 119.2622 120.3795 120.3583 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 7 7 7 5 5 25 25 25 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 1 1 9 9 1 1 8 8 7 7 21 21 7 7 22 22 8 8 23 23 9 9 24 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 7 7 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 17 18 8 9 4 19 20 6 15 16 6 15 16 6 15 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 26 11 26 10 26 10 -179.5566 -59.1671 59.9975 -0.2727 179.6581 179.9181 60.0667 -60.2604 -179.7741 -58.8389 59.2729 59.2241 -179.8408 -61.7289 -58.8421 62.093 -179.7951 179.6653 60.0982 -60.7216 -58.3472 -177.9143 61.2659 57.7156 -61.8514 177.3287 -179.7796 -59.3834 59.8458 58.1108 178.507 -62.2638 -57.6376 62.7586 -178.0122 179.882 -0.1183 -0.0455 179.9542 -179.8767 0.048 0.0573 179.9819 0.0026 179.9834 -179.9971 -0.0163 -0.0259 179.9526 -179.9483 0.0302 0.0284 -179.9833 -179.9523 0.036 -0.0166 179.9951 -179.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 152.1058 AuxInfo=1/0/N:12,10,11,4,3,8,9,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:26OOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.027767 0.000000 2.332256 3.726776 0.000000 3.721665 2.343140 1.527949 0.000000 1.461623 4.857037 1.527857 2.515036 0.000000 4.852643 1.444023 2.521994 1.529706 3.876271 0.000000 1.375616 7.257669 3.644106 4.918234 2.435034 6.159982 0.000000 2.466933 7.657925 4.357437 5.344922 2.882137 6.755891 1.399923 0.000000 2.319526 8.341486 4.625712 6.041177 3.677572 7.127570 1.411699 2.458093 0.000000 3.704282 9.050915 5.739345 6.743826 4.280002 8.155327 2.402790 1.400553 2.807951 0.000000 3.603944 9.620248 5.935655 7.293115 4.838165 8.453516 2.407610 2.814808 1.390059 2.423430 0.000000 4.147857 9.941803 6.409177 7.600890 5.085935 8.911793 2.778172 2.431890 2.427130 1.395145 1.404113 0.000000 2.532869 4.069508 1.109739 2.186560 2.165394 2.773891 3.848308 4.723486 4.633554 6.049460 5.973240 6.581355 0.000000 2.532929 4.068680 1.109739 2.186580 2.165387 2.773492 3.848255 4.723292 4.633608 6.049245 5.973220 6.581214 1.763597 0.000000 4.071115 2.546201 2.188472 1.109666 2.768076 2.163002 5.134631 5.380431 6.335278 6.747972 7.514067 7.697777 3.114273 2.567428 0.000000 4.071243 2.547231 2.188438 1.109649 2.768414 2.163067 5.134947 5.381048 6.335409 6.748619 7.514317 7.698256 2.567063 3.114257 1.762249 0.000000 2.094044 5.058127 2.204791 2.830433 1.102810 4.244240 2.716895 2.831983 4.013896 4.174228 5.034996 5.105933 3.106025 2.539057 2.630099 3.180917 0.000000 2.094005 5.058791 2.204799 2.830397 1.102824 4.244501 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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|V|V|V|V -18.78240 -18.75304 -9.95452 -9.95007 -9.94213 -9.90020 -9.89792 -9.89755 -9.89751 -9.89386 -9.89252 -9.89078 -0.97373 -0.93332 -0.77505 -0.73049 -0.68223 -0.67563 -0.64134 -0.58233 -0.54728 -0.52799 -0.52537 -0.48166 -0.45587 -0.44497 -0.43160 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0.00028 0.67887 -0.41859 0.20981 0.18164 -0.22470 0.00105 0.32398 0.04982 -0.00090 0.09146 1.85502 1.29784 -3.01691 -0.09739 -0.72533 -1.00706 -0.73046 -0.20394 -0.00078 0.00016 -0.59020 -0.19253 -0.13239 -0.11899 -0.39670 -0.27162 1.23361 -0.35067 0.14702 -0.24606 -0.85066 -0.00053 0.07819 0.22325 -1.41737 -0.03309 0.00924 0.22242 0.00705 1.86259 2.72500 0.36861 1.91052 1.28570 -0.71026 -2.29457 -0.01498 -0.39522 -0.07126 -0.02720 0.14316 0.03541 -0.00030 0.01564 -0.01955 0.00044 -0.00382 -0.04328 -0.00043 -0.03836 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S|26 H 1S|2S 1.13230 0.85935 0.94350 0.90070 0.98118 1.16213 1.30591 0.15447 0.35847 0.46051 1.13232 0.85952 0.94368 0.90513 0.97056 1.12705 1.35702 0.19111 0.42333 0.53475 1.17425 0.81420 0.72332 0.62378 0.85808 0.88431 0.93158 0.06027 0.13610 0.19537 1.17426 0.81425 0.72553 0.60273 0.85844 0.88348 0.93059 0.04570 0.12943 0.19623 1.17441 0.81410 0.74875 0.62604 0.78515 0.84177 0.96325 0.04844 0.10428 0.21232 1.17441 0.81422 0.74720 0.60722 0.79050 0.84430 0.95298 0.06837 0.11430 0.23670 1.17443 0.81403 0.78124 0.26188 0.78853 0.95359 0.81083 -0.07163 -0.07905 0.18751 1.17427 0.81417 0.74734 0.50364 0.93590 0.91162 0.81399 0.06298 0.12882 0.28324 1.17432 0.81410 0.75069 0.53321 0.92090 0.93033 0.79069 0.04997 0.18802 0.24489 1.17439 0.81410 0.75514 0.51921 0.91835 0.94054 0.75804 -0.01499 0.11669 0.23879 1.17440 0.81415 0.75775 0.49965 0.93191 0.92993 0.75573 0.03985 0.04987 0.24233 1.17435 0.81419 0.75219 0.51330 0.93913 0.90844 0.78471 0.14908 -0.01757 0.24727 0.51050 0.27472 0.51050 0.27470 0.51048 0.27479 0.51050 0.27480 0.51710 0.26967 0.51710 0.26967 0.51950 0.28577 0.51949 0.28572 0.52106 0.22536 0.51540 0.22867 0.51927 0.25560 0.51929 0.25237 0.49853 0.16048 0.51999 0.25005 -1.4165 -0.6473 0.0733 1.5591 -61.2527 -69.1235 -75.3670 10.3062 -1.3636 -0.8444 7.3284 -0.5425 -6.7859 10.3062 -1.3636 -0.8444 -27.0245 -2.3269 -9.6476 24.7465 -67.6638 6.4189 -5.1935 -2.1052 -3.1974 -4.4242 -3796.4469 -380.6496 -112.7867 330.9658 -56.9503 -23.4401 15.4173 -18.5979 22.7142 -853.4775 -864.0357 -90.1571 -1.6762 -4.4807 -8.8461 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 0 152.1058 AuxInfo=1/0/N:12,10,11,4,3,8,9,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:26OOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.186111 0.000000 2.413934 3.810406 0.000000 3.807594 2.411011 1.545414 0.000000 1.474111 4.954090 1.530104 2.543816 0.000000 4.966683 1.472983 2.552993 1.530970 3.909642 0.000000 1.404796 7.405734 3.735626 4.995904 2.465682 6.273794 0.000000 2.497638 7.720676 4.400395 5.352892 2.898337 6.790753 1.417900 0.000000 2.384738 8.570741 4.787893 6.186743 3.737562 7.334723 1.417924 2.458720 0.000000 3.762980 9.112575 5.806770 6.758958 4.312282 8.204745 2.444053 1.414889 2.823303 0.000000 3.687548 9.833611 6.099855 7.428233 4.909079 8.652678 2.444856 2.831356 1.408151 2.440877 0.000000 4.234783 10.085091 6.538673 7.684491 5.150552 9.046017 2.833125 2.459000 2.453775 1.411685 1.417369 0.000000 2.625024 4.140900 1.107031 2.192320 2.156985 2.806419 3.965117 4.790671 4.841773 6.153064 6.188834 6.757520 0.000000 2.618941 4.141432 1.107128 2.192385 2.156345 2.803452 3.955759 4.783270 4.828549 6.142876 6.174073 6.744022 1.779543 0.000000 4.131821 2.614517 2.192524 1.107338 2.792242 2.153415 5.179146 5.356418 6.433495 6.720192 7.596866 7.730574 3.110760 2.552437 0.000000 4.137946 2.610570 2.192895 1.107396 2.796095 2.153457 5.189491 5.367472 6.445940 6.734067 7.611902 7.746278 2.550443 3.111122 1.780303 0.000000 2.123280 5.101274 2.188528 2.808216 1.110379 4.229763 2.752041 2.840087 4.071338 4.190610 5.097721 5.156477 3.091296 2.520522 2.599198 3.159933 0.000000 2.123538 5.107252 2.188999 2.813798 1.110377 4.236131 2.758251 2.848286 4.078850 4.201304 5.108000 5.168114 2.517984 3.091042 3.162392 2.609592 1.803123 0.000000 5.102975 2.138896 2.800532 2.178960 4.219329 1.112260 6.445639 7.080866 7.404801 8.485972 8.751584 9.240573 2.596244 3.149245 3.082640 2.510277 4.783113 4.437009 0.000000 5.101923 2.138768 2.803911 2.178667 4.219008 1.112226 6.440573 7.074286 7.398179 8.476694 8.742278 9.230090 3.159482 2.596731 2.506566 3.082382 4.429286 4.788436 1.802907 0.000000 2.788596 7.055167 4.111589 4.780003 2.592130 6.284897 2.194258 1.093999 3.457107 2.173644 3.925254 3.443454 4.633804 4.630880 4.680307 4.688370 2.347085 2.352087 6.665694 6.660752 0.000000 2.561274 8.576895 4.771505 6.273266 4.032596 7.242121 2.166742 3.439794 1.094526 3.917583 2.190003 3.454911 4.678764 4.664833 6.623340 6.634743 4.502633 4.508393 7.215874 7.210575 4.349826 0.000000 4.659697 9.536172 6.491570 7.264391 4.963628 8.761494 3.433790 2.170551 3.919328 1.096040 3.437025 2.177473 6.905734 6.896923 7.129967 7.143576 4.710593 4.721010 9.103787 9.094019 2.487086 5.013549 0.000000 4.551750 10.737122 6.954640 8.348325 5.869074 9.498885 3.435207 3.927182 2.167639 3.436266 1.095840 2.182959 6.963458 6.947163 8.555695 8.571589 6.099154 6.109675 9.542167 9.532171 5.021092 2.519689 4.346573 0.000000 6.969854 0.990334 4.560042 3.285895 5.817499 2.031013 8.240986 8.634712 9.347831 10.036000 10.646673 10.966369 4.773656 4.773559 3.529667 3.525976 6.003791 6.009685 2.413396 2.414434 8.006262 9.273130 10.491416 11.514530 0.000000 5.329447 11.141012 7.627973 8.748058 6.223530 10.126475 3.928105 3.450732 3.445655 2.180667 2.185563 1.094980 7.844622 7.830262 8.763113 8.780018 6.183755 6.196229 10.326385 10.314549 4.345106 4.363139 2.513457 2.519512 12.033022 0.000000 3.8913421 0.2670379 0.2515021 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= 143 144 144 144 144 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4501 LenP2D= 15216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.83D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.939259112009 -539.005489648843 -0.066230536834 -539.159504147193 -0.154014498351 -539.168268318384 -0.008764171190 -539.174590139152 -0.006321820768 -539.175588703148 -0.000998563997 -539.175611944084 -0.000023240936 -539.175614947241 -0.000003003157 -539.175482122215 0.000132825026 -539.175482181859 -0.000000059644 -539.175482209969 -0.000000028110 -539.175482258422 -0.000000048453 -539.175482259834 -0.000000001412 -539.175482259908 -0.000000000074 -539.175482259943 -0.000000000035 -539.175482259936 0.000000000007 -539.175482260 16 5.369578800917e+02 -2.552451682305e+03 8.288797171289e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.57279540e-01 -2.54672186e-01 2.88263588e-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 26 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008254384 -0.003895400 0.000487221 -0.009156974 0.018785973 -0.002736359 -0.000251070 0.003828570 -0.000532832 -0.002800203 -0.003921113 0.000521322 0.000192010 -0.016183572 0.002292033 0.000612448 0.008079610 -0.001100689 0.002226310 -0.012720238 0.001810186 -0.001888723 0.002737465 -0.000409492 0.001035384 0.002420153 -0.000358561 0.003301541 0.010295644 -0.001404187 0.009323821 -0.007639091 0.001179877 0.010470302 0.001494001 -0.000107577 0.001150307 0.003315164 -0.000775614 0.001084757 0.003375563 -0.000154791 -0.001131466 -0.003224885 0.001207303 -0.001066846 -0.003396313 -0.000283563 -0.003449518 0.004817362 0.001356859 -0.003410211 0.004247686 -0.002692614 0.006711138 -0.005878261 -0.001854969 0.006703259 -0.005118083 0.003493086 -0.005248032 0.004853756 -0.000760841 -0.002889740 -0.003829463 0.000514197 0.001361503 0.003876525 -0.000530273 0.002830849 -0.003027713 0.000454247 -0.013285837 -0.004909973 0.000566656 0.005829376 0.001616633 -0.000180624 0.018785973 0.005194694 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.182502222186 -539.182524294415 -0.000022072229 -539.182524154350 0.000000140066 -539.182524377688 -0.000000223339 -539.182524387796 -0.000000010107 -539.182524390067 -0.000000002271 -539.182524390170 -0.000000000103 -539.182524390186 -0.000000000016 -539.182524390187 -0.000000000001 -539.182524390 9 5.364426556208e+02 -2.535579564238e+03 8.207220919754e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 V V V V -18.786112 -18.758927 -9.960200 -9.953117 -9.946345 -9.905439 -9.904110 -9.902990 -9.901960 -9.898843 -9.898289 -9.897541 -0.962122 -0.923691 -0.769829 -0.729796 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92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|25 H 1S|2S|26 H 1S|2S 1.13233 0.85935 0.94429 0.90917 0.96450 1.15701 1.30765 0.16842 0.36539 0.46345 1.13237 0.85948 0.94595 0.91795 0.96213 1.11364 1.35492 0.20428 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0.51614 0.25787 0.49016 0.16612 0.51587 0.25737 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 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.271560 -0.453027 -0.401845 -0.353620 -0.296327 -0.332550 0.366997 -0.352582 -0.381162 -0.222968 -0.197201 -0.258225 0.211796 0.211510 0.211991 0.212268 0.206153 0.206359 0.189616 0.189779 0.247361 0.248574 0.222199 0.225984 0.343720 0.226761 0.00000 -5.19777152e-01 -2.38873377e-01 3.33523603e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3211 -0.6072 0.0848 1.4564 -60.1888 -70.1575 -75.7240 10.4236 -1.3675 -0.7993 8.5013 -1.4674 -7.0339 10.4236 -1.3675 -0.7993 -28.1618 -0.9868 -9.7556 28.0614 -67.0761 7.3702 -6.2052 -1.8538 -3.2778 -4.9313 -3869.0147 -389.2707 -113.8477 342.3629 -61.1116 -3.4049 15.7126 -22.2775 23.3104 -894.3324 -895.0977 -92.0938 -0.9108 -5.6039 -3.0594 0 -539.1825244 3.775E-9 5.012E-5 6.320512,-1.0909769,-5.2295351,7.7496938,-1.0166714,-0.5942273 C01 [X(C10H14O2)] -0.5197772 -0.2388734 0.0333524 @ -0.000111052 0.000140724 -0.000057505 -0.000073936 -0.000069547 0.000003811 -0.000021083 0.000071169 -0.000025744 -0.000082789 -0.000030646 0.000016729 0.000103889 -0.000139667 0.000037597 -0.000002552 -0.000035234 0.000007661 0.000079642 -0.000030528 0.000024540 -0.000119504 0.000042188 -0.000006769 -0.000106260 -0.000153019 0.000025124 0.000063717 0.000041747 -0.000004427 0.000082780 -0.000012757 -0.000011794 0.000031276 0.000019096 -0.000004027 -0.000015245 -0.000002808 -0.000013881 -0.000000813 -0.000022765 0.000001845 0.000032981 0.000021050 0.000003077 0.000017139 0.000031132 0.000004053 -0.000026026 0.000000737 0.000023814 -0.000046906 -0.000000915 -0.000017434 0.000009275 0.000022327 -0.000012628 -0.000000055 0.000012008 -0.000004791 0.000017041 -0.000018089 0.000020838 0.000006486 0.000010534 -0.000016885 0.000044360 0.000017042 0.000015507 0.000007894 -0.000016614 -0.000011244 0.000098223 0.000076706 -0.000000107 0.000011515 0.000026126 0.000002641 152.1058 AuxInfo=1/0/N:12,10,11,4,3,8,9,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:26OOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000219683 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,4,3,8,9,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:26OOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27147.inp" -scrdir="/scratch/" chk=000219683-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219683 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000205 0.000060 0.035834 0.011962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.421312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.2322731125 148 344 148 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 26 26 26 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 0 152.1058 AuxInfo=1/0/N:12,10,11,4,3,8,9,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:26OOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.186111 0.000000 2.413934 3.810407 0.000000 3.807594 2.411011 1.545414 0.000000 1.474111 4.954090 1.530103 2.543815 0.000000 4.966683 1.472983 2.552993 1.530970 3.909641 0.000000 1.404796 7.405734 3.735625 4.995903 2.465682 6.273794 0.000000 2.497638 7.720676 4.400395 5.352892 2.898337 6.790753 1.417900 0.000000 2.384738 8.570742 4.787893 6.186743 3.737563 7.334723 1.417925 2.458721 0.000000 3.762980 9.112575 5.806770 6.758958 4.312282 8.204745 2.444053 1.414889 2.823303 0.000000 3.687548 9.833611 6.099855 7.428232 4.909079 8.652678 2.444856 2.831357 1.408151 2.440877 0.000000 4.234783 10.085091 6.538672 7.684490 5.150552 9.046017 2.833125 2.459000 2.453775 1.411685 1.417370 0.000000 2.625024 4.140900 1.107031 2.192319 2.156985 2.806418 3.965118 4.790672 4.841774 6.153065 6.188834 6.757520 0.000000 2.618941 4.141432 1.107128 2.192385 2.156346 2.803452 3.955759 4.783270 4.828549 6.142877 6.174073 6.744022 1.779543 0.000000 4.131822 2.614517 2.192525 1.107339 2.792242 2.153415 5.179146 5.356419 6.433496 6.720193 7.596867 7.730574 3.110761 2.552437 0.000000 4.137946 2.610569 2.192895 1.107396 2.796095 2.153456 5.189491 5.367472 6.445941 6.734068 7.611902 7.746278 2.550443 3.111122 1.780303 0.000000 2.123280 5.101274 2.188528 2.808216 1.110379 4.229762 2.752041 2.840087 4.071338 4.190610 5.097721 5.156476 3.091296 2.520523 2.599199 3.159933 0.000000 2.123538 5.107252 2.188999 2.813798 1.110377 4.236130 2.758251 2.848286 4.078850 4.201304 5.108000 5.168114 2.517984 3.091042 3.162393 2.609592 1.803123 0.000000 5.102975 2.138896 2.800532 2.178960 4.219329 1.112260 6.445639 7.080866 7.404802 8.485972 8.751584 9.240573 2.596244 3.149245 3.082640 2.510277 4.783113 4.437009 0.000000 5.101923 2.138768 2.803911 2.178667 4.219008 1.112227 6.440573 7.074286 7.398179 8.476694 8.742278 9.230090 3.159482 2.596731 2.506566 3.082381 4.429286 4.788435 1.802907 0.000000 2.788597 7.055167 4.111589 4.780003 2.592130 6.284897 2.194257 1.093998 3.457107 2.173644 3.925253 3.443453 4.633804 4.630880 4.680307 4.688371 2.347085 2.352087 6.665694 6.660753 0.000000 2.561274 8.576895 4.771505 6.273266 4.032597 7.242121 2.166742 3.439795 1.094525 3.917583 2.190003 3.454911 4.678764 4.664833 6.623341 6.634743 4.502634 4.508393 7.215874 7.210575 4.349826 0.000000 4.659698 9.536172 6.491569 7.264391 4.963628 8.761493 3.433790 2.170551 3.919328 1.096040 3.437025 2.177472 6.905735 6.896923 7.129967 7.143576 4.710593 4.721010 9.103787 9.094018 2.487086 5.013548 0.000000 4.551750 10.737122 6.954640 8.348325 5.869074 9.498884 3.435207 3.927183 2.167638 3.436266 1.095839 2.182960 6.963459 6.947163 8.555695 8.571589 6.099155 6.109675 9.542167 9.532171 5.021092 2.519689 4.346573 0.000000 6.969855 0.990334 4.560043 3.285896 5.817499 2.031014 8.240986 8.634712 9.347831 10.036000 10.646673 10.966369 4.773656 4.773560 3.529668 3.525975 6.003792 6.009685 2.413396 2.414434 8.006262 9.273131 10.491416 11.514531 0.000000 5.329447 11.141013 7.627973 8.748058 6.223530 10.126475 3.928106 3.450732 3.445655 2.180666 2.185563 1.094981 7.844622 7.830262 8.763114 8.780019 6.183756 6.196230 10.326385 10.314549 4.345106 4.363139 2.513457 2.519513 12.033023 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,4,3,8,9,6,5,7,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,6.3,7.3,10.3/rA:26OOCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s1;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s9;s10;s11;s2;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.8913410 0.2670379 0.2515021 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= 5050 NPrTT= 25494 LenC2= 4501 LenP2D= 15216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.83D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.960097518700 -539.019554156378 -0.059456637679 -539.164617260632 -0.145063104253 -539.174317172442 -0.009699911810 -539.181376280060 -0.007059107617 -539.182461759432 -0.001085479372 -539.182487893171 -0.000026133739 -539.182491113225 -0.000003220054 -539.182585726225 -0.000094612999 -539.182585782357 -0.000000056132 -539.182585830659 -0.000000048302 -539.182585883931 -0.000000053272 -539.182585886380 -0.000000002449 -539.182585886410 -0.000000000031 -539.182585886428 -0.000000000018 -539.182585886439 -0.000000000012 -539.182585886 16 5.364423566097e+02 -2.535578951376e+03 8.207217357676e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453454. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.38D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 7.95D+01 1.91D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 3.03D-01 7.38D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 5.38D-05 8.71D-04. 42 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 9.60D-09 1.63D-05. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 1.01D-12 1.40D-07. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 3.71D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.310 -1.746 110.540 0.339 0.078 63.723 255.758 -4.772 219.728 0.903 0.147 100.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.800S 2017-11-27T20:02:19.000+01:00 -18.78611 -18.75892 -9.96021 -9.95312 -9.94635 -9.90545 -9.90412 -9.90300 -9.90197 -9.89886 -9.89829 -9.89755 -0.96212 -0.92369 -0.76984 -0.72980 -0.67985 -0.67252 -0.64364 -0.57924 -0.54555 -0.52774 -0.52573 -0.47870 -0.45362 -0.44362 -0.43206 -0.41119 -0.41004 -0.39160 -0.37649 -0.36894 -0.35361 -0.32711 -0.32551 -0.32548 -0.31367 -0.30547 -0.29347 -0.27740 -0.27475 -0.27097 -0.22348 -0.21819 -0.18955 -0.03474 -0.02214 0.03521 0.05432 0.07773 0.08634 0.10581 0.10689 0.11928 0.13244 0.13614 0.13861 0.14415 0.14602 0.16151 0.17002 0.17715 0.17732 0.19676 0.20199 0.20733 0.22249 0.23267 0.23554 0.24168 0.26099 0.26828 0.27754 0.28786 0.29237 0.29441 0.31237 0.31952 0.32157 0.33899 0.35366 0.36617 0.36678 0.37379 0.38609 0.39750 0.40017 0.40779 0.41897 0.41956 0.43616 0.43978 0.45777 0.46632 0.46843 0.48054 0.50285 0.51166 0.58004 0.60489 0.62161 0.63928 0.65111 0.65801 0.68540 0.71905 0.76760 0.83172 0.83290 0.84613 0.88847 0.90120 0.91047 0.92687 0.94365 0.95715 0.98043 0.99156 0.99763 1.01296 1.02843 1.05685 1.11611 1.11729 1.12349 1.14058 1.14813 1.17489 1.18004 1.24186 1.29218 1.31052 1.42853 1.49818 1.65105 1.80180 22.28207 22.47263 22.53307 22.54687 22.55714 22.62350 22.63397 22.66378 22.67581 22.77342 41.48175 41.56919 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 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.271553 -0.453053 -0.401988 -0.353747 -0.296198 -0.332433 0.366879 -0.352554 -0.381198 -0.222994 -0.197209 -0.258191 0.211833 0.211544 0.212026 0.212302 0.206147 0.206334 0.189602 0.189761 0.247366 0.248621 0.222246 0.225986 0.343718 0.226754 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 C C C C C C C C C C -0.271553 -0.109335 0.021388 0.070582 0.116282 0.046931 0.366879 -0.105188 -0.132576 -0.000748 0.028777 -0.031436 0.00000 5.19853530e-01 -2.41076492e-01 -4.29828296e-03 1.67310123e+02 -1.74641809e+00 1.10540199e+02 3.39484441e-01 7.81413229e-02 6.37229141e+01 -0.0009 0.0004 0.0006 6.6078 9.0908 22.0761 33.8592 57.6393 61.8846 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 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|A|A|A 33.8269 57.6321 61.8438 86.9112 136.9510 152.4091 175.1923 229.2729 233.5620 282.1446 335.0681 412.6856 447.0551 479.2961 504.1070 585.7505 611.1325 692.7567 758.5753 773.3936 788.8390 818.7054 831.3522 890.0032 939.4490 959.9567 961.6916 975.7671 982.0131 984.5547 1018.1570 1023.3084 1060.0568 1083.9964 1095.6932 1133.5948 1166.3927 1166.8972 1178.7695 1213.3475 1219.1263 1250.1523 1277.2689 1285.4040 1293.4905 1314.0376 1348.4005 1379.9534 1394.0563 1415.5759 1444.1421 1472.2111 1472.9648 1478.3151 1486.8141 1494.9881 1591.8142 1613.4553 2930.3350 2946.7076 2977.6686 2989.3154 2998.3394 3002.9696 3041.2959 3069.4875 3127.1021 3135.5654 3154.8874 3163.3308 3172.2193 3565.8418 4.9532 2.0894 4.9454 3.7020 1.9467 2.4172 4.1389 6.3340 5.0215 1.0816 3.6498 2.9377 4.8188 3.9876 2.8557 6.1538 6.4232 2.0342 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