./iterations/neb1_max2_image01_iter115_OSZICAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
N E dE d eps ncg rms rms(c)
DAV: 1 0.284173801421E+03 0.28417E+03 -0.14245E+04 376 0.704E+02
DAV: 2 0.309512973044E+02 -0.25322E+03 -0.24504E+03 528 0.135E+02
DAV: 3 -0.434571743646E+02 -0.74408E+02 -0.63257E+02 532 0.666E+01
DAV: 4 -0.573432498457E+02 -0.13886E+02 -0.10345E+02 576 0.244E+01
DAV: 5 -0.588847934523E+02 -0.15415E+01 -0.14729E+01 560 0.913E+00 0.261E+01
DAV: 6 -0.115721065986E+03 -0.56836E+02 -0.65613E+02 656 0.427E+01 0.476E+01
DAV: 7 -0.537592107059E+02 0.61962E+02 -0.58358E+01 536 0.174E+01 0.281E+01
DAV: 8 -0.467264180362E+02 0.70328E+01 -0.33946E+01 592 0.140E+01 0.244E+01
DAV: 9 -0.445040084671E+02 0.22224E+01 -0.52287E+00 648 0.557E+00 0.243E+01
DAV: 10 -0.435760581588E+02 0.92795E+00 -0.16274E+01 624 0.408E+00 0.301E+01
DAV: 11 -0.427022649238E+02 0.87379E+00 -0.37694E+01 649 0.513E+00 0.229E+01
DAV: 12 -0.451745402717E+02 -0.24723E+01 -0.13164E+01 592 0.588E+00 0.325E+01
DAV: 13 -0.424742277103E+02 0.27003E+01 -0.25302E+00 665 0.328E+00 0.315E+01
DAV: 14 -0.399716245921E+02 0.25026E+01 -0.20570E+00 530 0.242E+00 0.221E+01
DAV: 15 -0.395752327640E+02 0.39639E+00 -0.47345E+00 666 0.268E+00 0.157E+01
DAV: 16 -0.399871358196E+02 -0.41190E+00 -0.32370E+00 560 0.225E+00 0.155E+01
DAV: 17 -0.399764901901E+02 0.10646E-01 -0.27851E+00 674 0.119E+00 0.155E+01
DAV: 18 -0.399749948543E+02 0.14953E-02 -0.41322E+00 624 0.161E+00 0.184E+01
DAV: 19 -0.396068550543E+02 0.36814E+00 -0.67648E+00 644 0.156E+00 0.143E+01
DAV: 20 -0.393494576357E+02 0.25740E+00 -0.81013E-01 542 0.117E+00 0.112E+01
DAV: 21 -0.392255992046E+02 0.12386E+00 -0.20430E-01 544 0.652E-01 0.976E+00
DAV: 22 -0.393003598240E+02 -0.74761E-01 -0.63383E-01 625 0.754E-01 0.105E+01
DAV: 23 -0.392585362684E+02 0.41824E-01 -0.18784E-02 464 0.446E-01 0.102E+01
DAV: 24 -0.392104767087E+02 0.48060E-01 -0.81726E-02 688 0.460E-01 0.921E+00
DAV: 25 -0.391471448099E+02 0.63332E-01 -0.91305E-02 619 0.351E-01 0.794E+00
DAV: 26 -0.391026701465E+02 0.44475E-01 -0.32822E-02 560 0.268E-01 0.652E+00
DAV: 27 -0.390994372993E+02 0.32328E-02 -0.56659E-03 564 0.137E-01 0.584E+00
DAV: 28 -0.391016974137E+02 -0.22601E-02 -0.42576E-02 656 0.200E-01 0.698E+00
DAV: 29 -0.390868787130E+02 0.14819E-01 -0.59098E-01 600 0.472E-01 0.488E+00
DAV: 30 -0.390762555176E+02 0.10623E-01 -0.13259E-01 541 0.395E-01 0.652E-01
DAV: 31 -0.391065175588E+02 -0.30262E-01 -0.91307E-02 656 0.263E-01 0.485E+00
DAV: 32 -0.390851835822E+02 0.21334E-01 -0.12200E-01 592 0.304E-01 0.224E+00
DAV: 33 -0.390949110800E+02 -0.97275E-02 -0.68678E-02 616 0.273E-01 0.299E+00
DAV: 34 -0.390957911903E+02 -0.88011E-03 -0.64836E-02 592 0.211E-01 0.276E+00
DAV: 35 -0.390859266864E+02 0.98645E-02 -0.23600E-02 473 0.166E-01 0.840E-01
DAV: 36 -0.390899363761E+02 -0.40097E-02 -0.52580E-03 569 0.992E-02 0.974E-01
DAV: 37 -0.390908191787E+02 -0.88280E-03 -0.53887E-04 529 0.639E-02 0.106E+00
DAV: 38 -0.390902409120E+02 0.57827E-03 -0.80164E-03 633 0.667E-02 0.500E-01
DAV: 39 -0.390912569103E+02 -0.10160E-02 -0.20993E-03 432 0.722E-02 0.211E-01
DAV: 40 -0.390914052813E+02 -0.14837E-03 -0.82170E-04 393 0.288E-02 0.282E-01
DAV: 41 -0.390914855286E+02 -0.80247E-04 -0.12319E-03 448 0.315E-02 0.336E-01
DAV: 42 -0.390914267454E+02 0.58783E-04 -0.79203E-04 392 0.262E-02 0.154E-01
DAV: 43 -0.390914864929E+02 -0.59747E-04 -0.17894E-05 328 0.202E-02 0.138E-01
DAV: 44 -0.390914695164E+02 0.16976E-04 -0.62688E-05 272 0.844E-03 0.264E-02
DAV: 45 -0.390915121959E+02 -0.42680E-04 -0.36277E-05 272 0.102E-02 0.874E-02
DAV: 46 -0.390915020641E+02 0.10132E-04 -0.13069E-05 272 0.768E-03 0.414E-02
DAV: 47 -0.390915138348E+02 -0.11771E-04 -0.43644E-05 272 0.523E-03 0.716E-02
DAV: 48 -0.390915101596E+02 0.36751E-05 -0.10912E-05 272 0.660E-03
1 F= -.39091510E+02 E0= -.38986009E+02 d E =-.316504E+00