Gaussian 16 GINC-CN41 U75793757 andres ES64L-G16RevB.01 27-Sep-2019 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 54 54 C1[X(C10H4F6)] C1[X(C10H4F6)] RPBE1PBE Gen FOpt #p empiricaldispersion=GD3 opt=(maxcyc=30) freq integral=ultrafinegrid genPBE1PBE 234.09741919999993 0 1 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g16 Output=d3p0_cf3pha.log mem=92GB nprocshared=16 chk=/scratch/u75793757/d3p0_cf3pha.chk rwf=/scratch_local/d3p0_cf3pha.rwf NoSave #p empiricaldispersion=GD3 opt=(maxcyc=30) freq integral=ultrafinegrid 1/6=30,18=20,19=15,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,25=1,30=1,71=1,74=-13,75=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/6=30,18=20,19=15,26=4/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-13,75=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/6=30,18=20,19=15,26=4/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 andres 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 12 12 1 1 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /apps/gaussian/g16/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 4 5 5 6 6 7 7 8 11 11 11 12 12 12 2 3 14 4 8 5 9 6 11 7 13 8 12 10 18 19 20 15 16 17 1.2102 1.4295 1.0672 1.4059 1.4059 1.3936 1.0836 1.3957 1.5065 1.3956 1.0832 1.3936 1.5065 1.0836 1.3504 1.3538 1.3506 1.3504 1.3539 1.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 5 5 5 18 18 19 7 7 7 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 4 8 8 5 9 9 6 11 11 7 13 13 8 12 12 7 10 10 18 19 20 19 20 20 15 16 17 16 17 17 120.4085 120.4085 119.1831 120.0494 119.6364 120.3137 120.7607 119.6262 119.562 119.1969 120.4011 120.402 120.7635 119.557 119.6283 120.0463 119.6441 120.3091 111.8986 111.5115 111.8458 106.8671 107.5691 106.8518 111.9 111.5104 111.8485 106.8651 107.5672 106.8523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 2 1 2 1 1 2 1 2 3 14 3 14 9 9 9 9 -1 -1 -2 -2 179.9979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0001 180.0069 180.0135 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 1 1 8 8 1 1 4 4 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 13 13 6 6 12 12 6 6 6 8 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 5 9 5 9 7 10 7 10 6 11 6 11 7 13 7 13 18 19 20 18 19 20 8 12 8 12 3 10 3 10 15 16 17 15 16 17 179.9497 -0.3041 -0.0472 179.699 179.961 -0.2868 -0.0421 179.7101 0.0901 -177.2998 -179.6543 2.9558 -0.0425 179.9599 177.3491 -2.6485 -31.1365 88.5044 -151.9102 151.442 -88.9171 30.6684 -0.0481 177.3394 179.9495 -2.663 0.0904 -179.6602 -177.2953 2.9541 151.4744 -88.887 30.7002 -31.1082 88.5305 -151.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. One-electron integral symmetry used in STVInt NBasis= 244 RedAO= T EigKep= 2.89D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00657 0.00680 0.00706 0.01338 0.01558 0.01598 0.02008 0.02044 0.02084 0.02099 0.02142 0.02147 0.02156 0.05865 0.08555 0.10800 0.10801 0.10949 0.10955 0.15985 0.16000 0.16000 0.23471 0.23484 0.23498 0.24844 0.24974 0.24995 0.25000 0.25000 0.25000 0.25020 0.25291 0.27381 0.31703 0.35535 0.35559 0.35582 0.37590 0.40795 0.41247 0.42063 0.42385 0.45146 0.46358 0.46432 0.49682 0.52835 0.54211 0.54344 0.54887 0.54933 0.54943 0.99971 RFO step: Lambda=-1.99266630D-08. RFO-DIIS uses 6 points instead of 7 1 2 0.00017808 0.00000002 0.00000007 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.28423 2.69322 2.01571 2.64815 2.64815 2.62520 2.04912 2.62888 2.84046 2.62889 2.04885 2.62519 2.84046 2.04912 2.53445 2.53725 2.53455 2.53445 2.53725 2.53455 2.10127 2.10126 2.08066 2.09474 2.09055 2.09789 2.10817 2.08708 2.08694 2.07989 2.10164 2.10165 2.10817 2.08691 2.08710 2.09474 2.09055 2.09788 1.94775 1.93963 1.94687 1.87144 1.88300 1.87145 1.94776 1.93962 1.94685 1.87145 1.88300 1.87144 3.14147 3.14167 3.14159 3.14174 3.14013 -0.00682 -0.00147 3.13477 3.14013 -0.00682 -0.00146 3.13477 0.00296 -3.09038 -3.13325 0.05659 -0.00149 3.14011 3.09187 -0.04972 -0.54301 1.54501 -2.65072 2.64623 -1.54893 0.53852 -0.00149 3.09186 3.14010 -0.04973 0.00296 -3.13325 -3.09039 0.05659 2.64662 -1.54852 0.53892 -0.54262 1.54542 -2.65033 -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 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00009 -0.00005 -0.00009 -0.00009 -0.00005 -0.00009 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00004 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00006 -0.00001 0.00005 -0.00003 -0.00006 -0.00002 0.00006 -0.00001 0.00005 -0.00003 -0.00006 -0.00002 0.00006 -0.00013 -0.00006 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00002 0.00002 -0.00005 -0.00005 -0.00016 -0.00016 -0.00016 -0.00009 -0.00009 -0.00009 0.00002 -0.00005 0.00002 -0.00005 -0.00004 -0.00003 0.00003 0.00004 -0.00008 -0.00008 -0.00008 -0.00015 -0.00015 -0.00015 0.00001 0.00002 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00010 0.00003 0.00010 0.00010 0.00003 0.00010 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00004 0.00005 0.00001 -0.00005 -0.00004 0.00002 0.00002 0.00005 -0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00006 0.00004 -0.00007 0.00003 0.00004 0.00002 -0.00006 0.00004 -0.00007 0.00003 0.00004 0.00002 0.00027 -0.00009 0.00007 -0.00028 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00002 -0.00002 0.00006 0.00006 0.00037 0.00040 0.00041 0.00030 0.00033 0.00034 -0.00002 0.00006 -0.00002 0.00006 0.00003 0.00003 -0.00004 -0.00004 0.00028 0.00031 0.00032 0.00035 0.00038 0.00039 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00033 -0.00022 0.00002 -0.00025 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00021 0.00024 0.00025 0.00021 0.00024 0.00025 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00019 0.00022 0.00024 0.00020 0.00022 0.00024 2.28423 2.69322 2.01571 2.64815 2.64816 2.62519 2.04912 2.62889 2.84046 2.62889 2.04885 2.62519 2.84046 2.04912 2.53446 2.53722 2.53456 2.53446 2.53722 2.53456 2.10126 2.10126 2.08066 2.09473 2.09054 2.09789 2.10818 2.08709 2.08692 2.07988 2.10165 2.10165 2.10818 2.08689 2.08711 2.09473 2.09055 2.09789 1.94774 1.93965 1.94685 1.87145 1.88298 1.87146 1.94775 1.93965 1.94684 1.87146 1.88297 1.87145 3.14180 3.14145 3.14160 3.14148 3.14013 -0.00683 -0.00146 3.13477 3.14013 -0.00682 -0.00146 3.13477 0.00295 -3.09040 -3.13325 0.05658 -0.00148 3.14011 3.09187 -0.04972 -0.54280 1.54525 -2.65047 2.64644 -1.54869 0.53877 -0.00148 3.09187 3.14011 -0.04972 0.00295 -3.13325 -3.09040 0.05658 2.64682 -1.54830 0.53915 -0.54242 1.54565 -2.65009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.000706 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.743371e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 4 5 5 6 6 7 7 8 11 11 11 12 12 12 2 3 14 4 8 5 9 6 11 7 13 8 12 10 18 19 20 15 16 17 1.2088 1.4252 1.0667 1.4013 1.4013 1.3892 1.0843 1.3911 1.5031 1.3911 1.0842 1.3892 1.5031 1.0843 1.3412 1.3427 1.3412 1.3412 1.3427 1.3412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 5 5 5 18 18 19 7 7 7 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 4 8 8 5 9 9 6 11 11 7 13 13 8 12 12 7 10 10 18 19 20 19 20 20 15 16 17 16 17 17 120.3936 120.3935 119.2129 120.0198 119.7795 120.2 120.7891 119.5807 119.573 119.169 120.4154 120.4156 120.7892 119.5713 119.5823 120.0197 119.7797 120.1999 111.5976 111.1324 111.5472 107.2257 107.8878 107.2263 111.5983 111.1323 111.5465 107.2261 107.8878 107.2258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 2 1 2 1 2 1 3 14 3 9 9 9 -1 -1 -2 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0044 179.9998 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 1 1 8 8 1 1 4 4 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 13 13 6 6 12 12 6 6 6 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 5 9 5 9 7 10 7 10 6 11 6 11 7 13 7 13 18 19 20 18 19 20 8 12 8 12 3 10 3 10 15 16 17 15 16 179.9161 -0.3909 -0.0841 179.6089 179.916 -0.3909 -0.0838 179.6093 0.1698 -177.0659 -179.5218 3.2424 -0.0851 179.915 177.1508 -2.849 -31.1124 88.5227 -151.8752 151.6179 -88.747 30.8551 -0.0854 177.1507 179.9145 -2.8494 0.1698 -179.522 -177.066 3.2422 151.6404 -88.7235 30.8776 -31.0899 88.5463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 15 16 17 18 19 20 1 2 3 4 5 6 7 8 11 12 9 10 13 14 6-31G(d,p) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 20 20 20 1.00e+00 60 F Grimme-D3 -0.0102149462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.09741919999993 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.210201 0.000000 1.429502 2.639703 0.000000 2.460609 3.563910 1.405915 0.000000 3.734035 4.895184 2.425045 1.393580 0.000000 4.240958 5.451159 2.811456 2.424753 1.395655 0.000000 3.734030 4.895210 2.425020 2.789280 2.407465 1.395608 0.000000 2.460583 3.563916 1.405884 2.425006 2.789338 2.424786 1.393626 0.000000 2.681167 3.539183 2.158142 1.083633 2.154241 3.406280 3.872904 3.407115 0.000000 2.681268 3.539353 2.158195 3.407169 3.872959 3.406262 2.154231 1.083630 4.302830 0.000000 4.967212 6.042777 3.802442 2.507461 1.506521 2.508414 3.787043 4.295052 2.711795 5.378526 0.000000 4.967259 6.042882 3.802444 4.294995 3.787012 2.508314 1.506526 2.507531 5.378469 2.711804 5.015860 0.000000 5.324189 6.534390 3.894687 3.406172 2.156700 1.083231 2.156667 3.406208 4.300873 4.300841 2.713766 2.713638 0.000000 2.277362 1.067161 3.706864 4.581811 5.935374 6.518320 5.935415 4.581833 4.434238 4.434437 7.027642 7.027785 7.601551 0.000000 5.063664 5.987110 4.166614 4.974087 4.743802 3.605450 2.368727 2.779184 6.031338 2.484140 6.072668 1.350412 3.941775 6.875628 0.000000 5.521193 6.546466 4.431961 4.925108 4.420029 3.200685 2.366066 3.197206 5.973942 3.288052 5.584808 1.353853 3.292798 7.496478 2.171948 0.000000 6.028736 7.149532 4.761603 4.972201 4.152929 2.775831 2.368192 3.605257 6.029116 3.941450 5.092770 1.350637 2.481347 8.159065 2.179183 2.171949 0.000000 5.063714 5.987099 4.166640 2.779229 2.368712 3.605411 4.743685 4.974054 2.484350 6.031303 1.350424 6.072456 3.941742 6.875602 7.099911 6.514274 6.310768 0.000000 5.520863 6.546030 4.431840 3.196936 2.366071 3.201046 4.420322 4.925257 3.287683 5.974135 1.353845 5.585228 3.293281 7.495922 6.515012 6.379700 5.463895 2.171979 0.000000 6.028800 7.149569 4.761632 3.605253 2.368142 2.775737 4.152803 4.972196 3.941579 6.029072 1.350626 5.092520 2.481219 8.159104 6.310677 5.463220 4.950487 2.179210 2.171927 0.000000 C10H4F6 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 0 234.09741919999993 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.5920998 0.3803824 0.2522813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.09741919999993 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.208761 0.000000 1.425191 2.633952 0.000000 2.452715 3.554714 1.401339 0.000000 3.721992 4.881777 2.416922 1.389195 0.000000 4.227635 5.436397 2.802445 2.417361 1.391146 0.000000 3.721989 4.881845 2.416920 2.780357 2.399386 1.391149 0.000000 2.452716 3.554813 1.401341 2.417508 2.780359 2.417363 1.389192 0.000000 2.676521 3.532685 2.156144 1.084348 2.149684 3.398772 3.864685 3.401240 0.000000 2.676524 3.532865 2.156148 3.401241 3.864687 3.398773 2.149680 1.084347 4.298919 0.000000 4.951926 6.026100 3.790893 2.500156 1.503107 2.501721 3.776035 4.282527 2.702831 5.366663 0.000000 4.951945 6.026242 3.790905 4.282524 3.776020 2.501702 1.503107 2.500173 5.366661 2.702858 5.002571 0.000000 5.311841 6.520602 3.886650 3.399794 2.153595 1.084205 2.153601 3.399797 4.293725 4.293726 2.708148 2.708121 0.000000 2.275429 1.066667 3.700619 4.572229 5.921535 6.503064 5.921609 4.572330 4.427022 4.427210 7.010527 7.010688 7.587269 0.000000 5.040570 5.963471 4.145890 4.951486 4.722125 3.588131 2.354186 2.762359 6.010127 2.465714 6.048509 1.341173 3.926797 6.852099 0.000000 5.492774 6.517468 4.406254 4.897092 4.394104 3.180181 2.348878 3.177410 5.945927 3.270574 5.558230 1.342653 3.275506 7.467558 2.160558 0.000000 6.002712 7.122304 4.739356 4.950262 4.133909 2.761084 2.353508 3.586630 6.007804 3.921668 5.073014 1.341226 2.469220 8.131488 2.168562 2.160597 0.000000 5.040641 5.963391 4.145925 2.762426 2.354177 3.588057 4.722063 4.951469 2.465864 6.010108 1.341175 6.048396 3.926686 6.852020 7.064165 6.477546 6.280203 0.000000 5.492522 6.517036 4.406097 3.177196 2.348878 3.180396 4.394263 4.897095 3.270206 5.945931 1.342652 5.558467 3.275872 7.467041 6.477947 6.339601 5.433464 2.160553 0.000000 6.002803 7.122312 4.739420 3.586704 2.353516 2.761019 4.133878 4.950283 3.921778 6.007824 1.341225 5.072922 2.469070 8.131503 6.280196 5.433125 4.927654 2.168562 2.160602 0.000000 C10H4F6 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 0 234.09741919999993 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.5969603 0.3841597 0.2545816 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 20 MxSgA2= 20. Grimme-D3 -0.0102427324 Grimme-D3 -0.0102243075 Grimme-D3 -0.0102274844 Grimme-D3 -0.0102246581 Grimme-D3 -0.0102316169 Grimme-D3 -0.0102278662 Grimme-D3 -0.0102278456 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. One-electron integral symmetry used in STVInt NBasis= 244 RedAO= T EigKep= 2.82D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -981.247652930060 -981.349595286097 -0.101942356037 -981.471784720222 -0.122189434125 -981.476970761618 -0.005186041396 -981.478097600781 -0.001126839163 -981.478552177413 -0.000454576633 -981.478574773983 -0.000022596569 -981.478549649573 0.000025124409 -981.478549653143 -0.000000003570 -981.478549873747 -0.000000220603 -981.478549958686 -0.000000084939 -981.478549965326 -0.000000006641 -981.478549965898 -0.000000000572 -981.478549965909 -0.000000000011 -981.478549966 14 9.764908417546e+02 -4.524148770226e+03 1.462409827652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12348030976 LenX= 12347888950 LenY= 12347820909 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.48977815e-05 9.06434256e-01 -7.74770676e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 1 1 6 6 1 1 9 9 9 9 9 9 -0.000003190 -0.000707094 0.000011925 0.000000454 -0.002793558 -0.000007524 -0.000004769 -0.001547669 -0.000007308 0.003647794 -0.001816347 -0.000153533 0.000933420 0.000440320 -0.000135980 -0.000028816 0.004164591 -0.000003492 -0.000905533 0.000463116 0.000136477 -0.003637173 -0.001868669 0.000160296 -0.000571726 -0.000033275 0.000114101 0.000567008 -0.000024355 -0.000120145 -0.008207924 -0.004800103 -0.001321363 0.008220963 -0.004798528 0.001324560 0.000000143 -0.000650799 0.000003796 0.000000580 -0.000347844 0.000002299 -0.007348535 -0.003342003 0.003922412 -0.004154589 0.002261830 -0.008944780 -0.000688081 0.008245679 0.003715489 0.007351545 -0.003349094 -0.003936114 0.004150888 0.002263568 0.008942355 0.000677540 0.008240235 -0.003703472 0.008944780 0.003604767 (Enter /apps/gaussian/g16/l716.exe) Closed 1 1 1 -981.479313677628 -981.479314246949 -0.000000569321 -981.479314255365 -0.000000008416 -981.479314255925 -0.000000000560 -981.479314256587 -0.000000000662 -981.479314256620 -0.000000000033 -981.479314256620 0.000000000000 -981.479314257 7 9.767379572697e+02 -4.534564354476e+03 1.467458087711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12348030976 LenX= 12347888950 LenY= 12347820909 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /apps/gaussian/g16/l716.exe) PT2118.400S 2019-09-27T10:51:36.000+02:00 -3.75663594e-05 8.49743478e-01 -2.87576580e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -981.4793143 2.523E-9 8.719E-6 -5.0306455,7.488641,-2.4579955,-0.0006578,-0.3632018,-0.0003208 C01 [X(C10H4F6)] -0.0000362 0.8497435 -0.0000288 -0.000007991 0.000000950 0.000000118 0.000004792 -0.000002694 -0.000003510 0.000003498 0.000001806 0.000001288 -0.000006468 -0.000003339 0.000002998 -0.000000261 0.000010071 0.000004818 -0.000000293 -0.000012504 -0.000000132 0.000001023 0.000010150 -0.000005068 0.000006278 -0.000005146 -0.000003026 0.000002100 0.000000029 -0.000000019 -0.000002066 0.000000045 0.000000101 0.000000396 0.000001173 -0.000036573 -0.000000789 0.000000706 0.000036994 0.000000097 0.000001759 0.000000002 -0.000000663 -0.000000824 0.000002360 0.000002990 0.000001979 -0.000004921 -0.000005672 0.000000337 -0.000020941 -0.000000688 -0.000003258 -0.000008141 -0.000002911 0.000001868 0.000004762 0.000005827 0.000000086 0.000020769 0.000000800 -0.000003193 0.000008121 234.09741919999993 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CN41 U75793757 andres ES64L-G16RevB.01 54 C1[X(C10H4F6)] RPBE1PBE Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.09741919999993 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; andres Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 1 1 12 12 1 1 19 19 19 19 19 19 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /apps/gaussian/g16/l101.exe) Structure from the checkpoint file: "/scratch/u75793757/d3p0_cf3pha.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 4 5 5 6 6 7 7 8 11 11 11 12 12 12 2 3 14 4 8 5 9 6 11 7 13 8 12 10 18 19 20 15 16 17 1.2088 1.4252 1.0667 1.4013 1.4013 1.3892 1.0843 1.3911 1.5031 1.3911 1.0842 1.3892 1.5031 1.0843 1.3412 1.3427 1.3412 1.3412 1.3427 1.3412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 5 5 5 18 18 19 7 7 7 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 4 8 8 5 9 9 6 11 11 7 13 13 8 12 12 7 10 10 18 19 20 19 20 20 15 16 17 16 17 17 120.3936 120.3935 119.2129 120.0198 119.7795 120.2 120.7891 119.5807 119.573 119.169 120.4154 120.4156 120.7892 119.5713 119.5823 120.0197 119.7797 120.1999 111.5976 111.1324 111.5472 107.2257 107.8878 107.2263 111.5983 111.1323 111.5465 107.2261 107.8878 107.2258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 2 1 2 1 1 2 1 2 3 14 3 14 9 9 9 9 -1 -1 -2 -2 179.9931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0044 179.9998 180.0083 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 1 1 8 8 1 1 4 4 3 3 9 9 4 4 11 11 4 4 4 6 6 6 5 5 13 13 6 6 12 12 6 6 6 8 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 11 11 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 5 9 5 9 7 10 7 10 6 11 6 11 7 13 7 13 18 19 20 18 19 20 8 12 8 12 3 10 3 10 15 16 17 15 16 17 179.9161 -0.3909 -0.0841 179.6089 179.916 -0.3909 -0.0838 179.6093 0.1698 -177.0659 -179.5218 3.2424 -0.0851 179.915 177.1508 -2.849 -31.1124 88.5227 -151.8752 151.6179 -88.747 30.8551 -0.0854 177.1507 179.9145 -2.8494 0.1698 -179.522 -177.066 3.2422 151.6404 -88.7235 30.8776 -31.0899 88.5463 -151.8526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Red2BG is reusing G-inverse. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00048 0.01466 0.01564 0.01633 0.01743 0.01902 0.02072 0.02483 0.02538 0.02644 0.03096 0.04251 0.06727 0.09377 0.11489 0.12076 0.12102 0.13058 0.13167 0.13964 0.14006 0.16482 0.18823 0.19110 0.19146 0.20080 0.20761 0.23431 0.23453 0.26483 0.26675 0.26762 0.27218 0.31202 0.37208 0.37234 0.37375 0.38331 0.38794 0.38865 0.39900 0.40029 0.40840 0.42042 0.42736 0.45737 0.45921 0.48763 0.49564 0.53168 0.55068 0.55173 1.11529 Angle between quadratic step and forces= 77.80 degrees. 1 2 3 0.00301634 0.00000725 0.00000000 0.00000691 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.28423 2.69322 2.01571 2.64815 2.64815 2.62520 2.04912 2.62888 2.84046 2.62889 2.04885 2.62519 2.84046 2.04912 2.53445 2.53725 2.53455 2.53445 2.53725 2.53455 2.10127 2.10126 2.08066 2.09474 2.09055 2.09789 2.10817 2.08708 2.08694 2.07989 2.10164 2.10165 2.10817 2.08691 2.08710 2.09474 2.09055 2.09788 1.94775 1.93963 1.94687 1.87144 1.88300 1.87145 1.94776 1.93962 1.94685 1.87145 1.88300 1.87144 3.14147 3.14167 3.14159 3.14174 3.14013 -0.00682 -0.00147 3.13477 3.14013 -0.00682 -0.00146 3.13477 0.00296 -3.09038 -3.13325 0.05659 -0.00149 3.14011 3.09187 -0.04972 -0.54301 1.54501 -2.65072 2.64623 -1.54893 0.53852 -0.00149 3.09186 3.14010 -0.04973 0.00296 -3.13325 -3.09039 0.05659 2.64662 -1.54852 0.53892 -0.54262 1.54542 -2.65033 -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 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 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 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00003 -0.00000 -0.00002 -0.00002 -0.00007 0.00007 -0.00001 -0.00007 0.00007 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00036 -0.00037 0.00001 -0.00000 -0.00001 0.00000 -0.00034 0.00034 -0.00002 0.00002 0.00000 0.00013 0.00005 -0.00017 0.00011 -0.00003 -0.00008 0.00012 0.00005 -0.00016 0.00010 -0.00003 -0.00007 0.00012 -0.00008 0.00000 -0.00014 0.00002 0.00005 0.00002 0.00005 0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00002 -0.00007 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00503 0.00529 0.00510 0.00503 0.00529 0.00511 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00007 -0.00002 -0.00005 0.00464 0.00488 0.00472 0.00463 0.00488 0.00471 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00000 0.00001 0.00003 -0.00003 -0.00000 -0.00002 -0.00002 -0.00007 0.00007 -0.00001 -0.00007 0.00007 -0.00002 -0.00002 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00036 -0.00037 0.00001 -0.00000 -0.00001 0.00000 -0.00034 0.00034 -0.00002 0.00002 0.00000 0.00013 0.00005 -0.00017 0.00011 -0.00003 -0.00008 0.00012 0.00005 -0.00016 0.00010 -0.00003 -0.00007 0.00012 -0.00008 0.00000 -0.00014 0.00002 0.00005 0.00002 0.00005 0.00002 0.00005 0.00002 0.00005 -0.00004 -0.00002 -0.00007 -0.00005 0.00002 0.00002 0.00002 0.00002 0.00503 0.00529 0.00510 0.00503 0.00529 0.00511 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00007 -0.00002 -0.00005 0.00464 0.00488 0.00472 0.00463 0.00488 0.00471 2.28423 2.69321 2.01571 2.64816 2.64816 2.62517 2.04910 2.62890 2.84046 2.62890 2.04888 2.62517 2.84046 2.04910 2.53444 2.53717 2.53462 2.53444 2.53717 2.53462 2.10125 2.10125 2.08069 2.09472 2.09057 2.09789 2.10817 2.08744 2.08657 2.07990 2.10164 2.10164 2.10817 2.08657 2.08744 2.09472 2.09057 2.09789 1.94787 1.93967 1.94669 1.87155 1.88297 1.87137 1.94787 1.93967 1.94669 1.87155 1.88297 1.87137 3.14159 3.14159 3.14159 3.14159 3.14015 -0.00677 -0.00145 3.13482 3.14015 -0.00677 -0.00145 3.13482 0.00292 -3.09041 -3.13332 0.05654 -0.00147 3.14012 3.09189 -0.04971 -0.53799 1.55030 -2.64562 2.65126 -1.54363 0.54363 -0.00147 3.09189 3.14013 -0.04971 0.00292 -3.13332 -3.09041 0.05654 2.65127 -1.54363 0.54363 -0.53799 1.55030 -2.64562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.011845 0.003016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.413977e-08 Grimme-D3 -0.0102278456 0.000000 1.208761 0.000000 1.425191 2.633952 0.000000 2.452715 3.554714 1.401339 0.000000 3.721992 4.881777 2.416922 1.389195 0.000000 4.227635 5.436397 2.802445 2.417361 1.391146 0.000000 3.721989 4.881845 2.416920 2.780357 2.399386 1.391149 0.000000 2.452716 3.554813 1.401341 2.417508 2.780359 2.417363 1.389192 0.000000 2.676521 3.532685 2.156144 1.084348 2.149684 3.398772 3.864685 3.401240 0.000000 2.676524 3.532865 2.156148 3.401241 3.864687 3.398773 2.149680 1.084347 4.298919 0.000000 4.951926 6.026100 3.790893 2.500156 1.503107 2.501721 3.776035 4.282527 2.702831 5.366663 0.000000 4.951945 6.026242 3.790905 4.282524 3.776020 2.501702 1.503107 2.500173 5.366661 2.702858 5.002571 0.000000 5.311841 6.520602 3.886650 3.399794 2.153595 1.084205 2.153601 3.399797 4.293725 4.293726 2.708148 2.708121 0.000000 2.275429 1.066667 3.700619 4.572229 5.921535 6.503064 5.921609 4.572330 4.427022 4.427210 7.010527 7.010688 7.587269 0.000000 5.040570 5.963471 4.145890 4.951486 4.722125 3.588131 2.354186 2.762359 6.010127 2.465714 6.048509 1.341173 3.926797 6.852099 0.000000 5.492774 6.517468 4.406254 4.897092 4.394104 3.180181 2.348878 3.177410 5.945927 3.270574 5.558230 1.342653 3.275506 7.467558 2.160558 0.000000 6.002712 7.122304 4.739356 4.950262 4.133909 2.761084 2.353508 3.586630 6.007804 3.921668 5.073014 1.341226 2.469220 8.131488 2.168562 2.160597 0.000000 5.040641 5.963391 4.145925 2.762426 2.354177 3.588057 4.722063 4.951469 2.465864 6.010108 1.341175 6.048396 3.926686 6.852020 7.064165 6.477546 6.280203 0.000000 5.492522 6.517036 4.406097 3.177196 2.348878 3.180396 4.394263 4.897095 3.270206 5.945931 1.342652 5.558467 3.275872 7.467041 6.477947 6.339601 5.433464 2.160553 0.000000 6.002803 7.122312 4.739420 3.586704 2.353516 2.761019 4.133878 4.950283 3.921778 6.007824 1.341225 5.072922 2.469070 8.131503 6.280196 5.433125 4.927654 2.168562 2.160602 0.000000 C10H4F6 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 0 234.09741919999993 AuxInfo=1/0/N:2,1,4,8,6,3,5,7,11,12,18,19,20,15,16,17/E:(3,4)(7,8)(9,10)(11,12,13,14,15,16)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3/rA:20C2C2C3C3C3C3C3C3HHCCHHFFFFFF/rB:s1;s1;s3;s4;s5;s6;s3s7;s4;s8;s5;s7;s6;s2;s12;s12;s12;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.5969603 0.3841597 0.2545816 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. One-electron integral symmetry used in STVInt NBasis= 244 RedAO= T EigKep= 2.82D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -981.479314256614 -981.479314257 1 9.767379574955e+02 -4.534564358488e+03 1.467458091497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12348030976 LenX= 12347888950 LenY= 12347820909 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5989 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=464167678. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 12348030976 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.73D-14 1.59D-09 XBig12= 1.85D+02 9.99D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.73D-14 1.59D-09 XBig12= 2.68D+01 1.10D+00. 60 vectors produced by pass 2 Test12= 1.73D-14 1.59D-09 XBig12= 5.29D-01 1.47D-01. 60 vectors produced by pass 3 Test12= 1.73D-14 1.59D-09 XBig12= 3.91D-03 1.06D-02. 60 vectors produced by pass 4 Test12= 1.73D-14 1.59D-09 XBig12= 1.66D-05 7.28D-04. 59 vectors produced by pass 5 Test12= 1.73D-14 1.59D-09 XBig12= 2.54D-08 2.13D-05. 19 vectors produced by pass 6 Test12= 1.73D-14 1.59D-09 XBig12= 2.73D-11 6.70D-07. 3 vectors produced by pass 7 Test12= 1.73D-14 1.59D-09 XBig12= 3.26D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 381 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.549 -0.005 151.780 -0.896 0.001 47.925 155.158 -0.010 237.481 -2.219 0.003 72.725 (Enter /apps/gaussian/g16/l716.exe) PT2124.400S 2019-09-27T10:53:50.000+02:00 -3.70750643e-05 8.49742502e-01 -2.88505592e-05 1.05548796e+02 -5.08621884e-03 1.51779942e+02 -8.95882806e-01 1.43407446e-03 4.79254464e+01 -1.4907 -0.6950 -0.0011 -0.0004 0.0006 2.2831 13.9390 15.5749 82.0333 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9343 15.5735 82.0333 107.9212 116.3059 146.0915 157.3223 240.2678 281.4807 312.5728 327.9468 340.4453 366.1908 410.0291 433.6822 484.0680 503.3367 537.9619 539.8866 575.6187 632.5410 636.9478 659.5879 678.6573 680.3001 690.9618 717.3208 733.3856 877.8350 914.6830 926.1775 941.2709 945.2482 1020.4005 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