here is:
Previous optimization step data not found. Starting new optimization.
---Fragment 1 Intrafragment Coordinates---
- Coordinate - - BOHR/RAD - - ANG/DEG -
R(1,2) = 2.625601 1.389408
R(1,3) = 2.626035 1.389638
R(1,4) = 2.912157 1.541047
R(2,9) = 2.616141 1.384402
R(3,10) = 2.615352 1.383985
R(4,5) = 2.637449 1.395678
R(4,7) = 2.644608 1.399467
R(5,6) = 1.795815 0.950304
R(5,25) = 2.614510 1.383539
R(7,8) = 1.795649 0.950217
R(7,23) = 2.614535 1.383552
R(9,10) = 2.619051 1.385942
R(9,17) = 2.592683 1.371989
R(10,11) = 2.595280 1.373363
R(11,12) = 1.794990 0.949868
R(11,13) = 2.631092 1.392314
R(13,14) = 1.794748 0.949740
R(13,15) = 2.629142 1.391282
R(15,16) = 1.796146 0.950480
R(15,17) = 2.626995 1.390146
R(17,18) = 1.795487 0.950131
R(19,20) = 2.625445 1.389325
R(19,21) = 2.626191 1.389720
R(19,22) = 2.912305 1.541126
R(20,27) = 2.616107 1.384384
R(21,28) = 2.615316 1.383966
R(22,23) = 2.637376 1.395639
R(22,25) = 2.644710 1.399520
R(23,24) = 1.795815 0.950304
R(25,26) = 1.795484 0.950129
R(27,28) = 2.619051 1.385942
R(27,35) = 2.592915 1.372112
R(28,29) = 2.595180 1.373310
R(29,30) = 1.794987 0.949866
R(29,31) = 2.630998 1.392264
R(31,32) = 1.794979 0.949862
R(31,33) = 2.629141 1.391281
R(33,34) = 1.795920 0.950360
R(33,35) = 2.626995 1.390146
R(35,36) = 1.795490 0.950132
B(1,2,9) = 1.834870 105.130334
B(1,3,10) = 1.834114 105.087008
B(1,4,5) = 2.108692 120.819138
B(1,4,7) = 2.110591 120.927968
B(2,1,3) = 1.944382 111.404904
B(2,1,4) = 2.165849 124.093994
B(2,9,10) = 1.904869 109.140977
B(2,9,17) = 2.246690 128.725857
B(3,1,4) = 2.172688 124.485829
B(3,10,9) = 1.906514 109.235227
B(3,10,11) = 2.245032 128.630837
B(4,5,6) = 2.085605 119.496351
B(4,5,25) = 2.111300 120.968554
B(4,7,8) = 2.088365 119.654496
B(4,7,23) = 2.108076 120.783841
B(5,4,7) = 2.063851 118.249942
B(5,25,22) = 2.107926 120.775244
B(5,25,26) = 2.086870 119.568821
B(6,5,25) = 2.086281 119.535094
B(7,23,22) = 2.111179 120.961647
B(7,23,24) = 2.086354 119.539270
B(8,7,23) = 2.086744 119.561644
B(9,10,11) = 2.131210 122.109356
B(9,17,15) = 2.033438 116.507428
B(9,17,18) = 2.125105 121.759562
B(10,9,17) = 2.131339 122.116737
B(10,11,12) = 2.127304 121.885546
B(10,11,13) = 2.028960 116.250828
B(11,13,14) = 2.079075 119.122234
B(11,13,15) = 2.123157 121.647948
B(12,11,13) = 2.126921 121.863593
B(13,15,16) = 2.081737 119.274738
B(13,15,17) = 2.118189 121.363270
B(14,13,15) = 2.080953 119.229816
B(15,17,18) = 2.124642 121.733009
B(16,15,17) = 2.083259 119.361971
B(19,20,27) = 1.834905 105.132320
B(19,21,28) = 1.834071 105.084528
B(19,22,23) = 2.108643 120.816317
B(19,22,25) = 2.110516 120.923677
B(20,19,21) = 1.944383 111.404914
B(20,19,22) = 2.165891 124.096386
B(20,27,28) = 1.904876 109.141345
B(20,27,35) = 2.246649 128.723505
B(21,19,22) = 2.172647 124.483487
B(21,28,27) = 1.906517 109.235388
B(21,28,29) = 2.245087 128.634029
B(22,23,24) = 2.085652 119.499078
B(22,25,26) = 2.088390 119.655907
B(23,22,25) = 2.063975 118.257034
B(27,28,29) = 2.131149 122.105821
B(27,35,33) = 2.033407 116.505640
B(27,35,36) = 2.124989 121.752929
B(28,27,35) = 2.131370 122.118505
B(28,29,30) = 2.127266 121.883376
B(28,29,31) = 2.028999 116.253069
B(29,31,32) = 2.079124 119.125011
B(29,31,33) = 2.123281 121.655017
B(30,29,31) = 2.126920 121.863535
B(31,33,34) = 2.081786 119.277566
B(31,33,35) = 2.118088 121.357514
B(32,31,33) = 2.080781 119.219970
B(33,35,36) = 2.124789 121.741429
B(34,33,35) = 2.083310 119.364897
D(1,2,9,10) = 0.006070 0.347775
D(1,2,9,17) = -3.109852 -178.181373
D(1,3,10,9) = -0.001377 -0.078911
D(1,3,10,11) = 3.108826 178.122609
D(1,4,5,6) = 0.019757 1.132000
D(1,4,5,25) = -3.122115 -178.883997
D(1,4,7,8) = -0.018476 -1.058610
D(1,4,7,23) = 3.122237 178.890986
D(2,1,3,10) = 0.005352 0.306662
D(2,1,4,5) = 0.014484 0.829859
D(2,1,4,7) = -3.116009 -178.534146
D(2,9,10,3) = -0.003011 -0.172500
D(2,9,10,11) = -3.115655 -178.513879
D(2,9,17,15) = 3.121167 178.829702
D(2,9,17,18) = -0.020581 -1.179224
D(3,1,2,9) = -0.007133 -0.408687
D(3,1,4,5) = 3.129111 179.284840
D(3,1,4,7) = -0.001382 -0.079166
D(3,10,9,17) = 3.114936 178.472708
D(3,10,11,12) = 0.026428 1.514214
D(3,10,11,13) = -3.116284 -178.549912
D(4,1,2,9) = 3.110587 178.223493
D(4,1,3,10) = -3.112256 -178.319123
D(4,5,25,22) = -0.008951 -0.512847
D(4,5,25,26) = 3.133699 179.547728
D(4,7,23,22) = 0.008714 0.499276
D(4,7,23,24) = -3.132428 -179.474898
D(5,4,7,8) = 3.133938 179.561426
D(5,4,7,23) = -0.008534 -0.488978
D(5,25,22,19) = -3.122073 -178.881629
D(5,25,22,23) = 0.008662 0.496278
D(6,5,4,7) = -3.132645 -179.487332
D(6,5,25,22) = 3.132362 179.471150
D(6,5,25,26) = -0.008173 -0.468275
D(7,4,5,25) = 0.008669 0.496671
D(7,23,22,19) = 3.122186 178.888108
D(7,23,22,25) = -0.008561 -0.490496
D(8,7,23,22) = -3.133758 -179.551082
D(8,7,23,24) = 0.008286 0.474744
D(9,10,11,12) = 3.133030 179.509402
D(9,10,11,13) = -0.009682 -0.554724
D(9,17,15,13) = -0.011093 -0.635575
D(9,17,15,16) = 3.129578 179.311631
D(10,9,17,15) = 0.008209 0.470349
D(10,9,17,18) = -3.133539 -179.538578
D(10,11,13,14) = -3.135265 -179.637454
D(10,11,13,15) = 0.006674 0.382382
D(11,10,9,17) = 0.002292 0.131329
D(11,13,15,16) = -3.136887 -179.730404
D(11,13,15,17) = 0.003785 0.216847
D(12,11,13,14) = 0.005209 0.298436
D(12,11,13,15) = -3.136038 -179.681728
D(13,15,17,18) = 3.130656 179.373348
D(14,13,15,16) = 0.005052 0.289452
D(14,13,15,17) = -3.137461 -179.763296
D(16,15,17,18) = -0.011859 -0.679445
D(19,20,27,28) = -0.006006 -0.344141
D(19,20,27,35) = 3.109747 178.175404
D(19,21,28,27) = 0.001313 0.075239
D(19,21,28,29) = -3.108773 -178.119570
D(19,22,23,24) = -0.019857 -1.137708
D(19,22,25,26) = 0.018461 1.057743
D(20,19,21,28) = -0.005245 -0.300531
D(20,19,22,23) = -0.014383 -0.824076
D(20,19,22,25) = 3.116074 178.537882
D(20,27,28,21) = 0.003011 0.172508
D(20,27,28,29) = 3.115549 178.507836
D(20,27,35,33) = -3.121026 -178.821609
D(20,27,35,36) = 0.020741 1.188350
D(21,19,20,27) = 0.007026 0.402564
D(21,19,22,23) = -3.129062 -179.282051
D(21,19,22,25) = 0.001395 0.079907
D(21,28,27,35) = -3.114781 -178.463783
D(21,28,29,30) = -0.026384 -1.511719
D(21,28,29,31) = 3.116088 178.538719
D(22,19,20,27) = -3.110739 -178.232228
D(22,19,21,28) = 3.112410 178.327956
D(23,22,25,26) = -3.133989 -179.564349
D(24,23,22,25) = 3.132581 179.483688
D(27,28,29,30) = -3.132857 -179.499505
D(27,28,29,31) = 0.009616 0.550933
D(27,35,33,31) = 0.011157 0.639230
D(27,35,33,34) = -3.129463 -179.305029
D(28,27,35,33) = -0.008255 -0.472996
D(28,27,35,36) = 3.133511 179.536963
D(28,29,31,32) = 3.135236 179.635769
D(28,29,31,33) = -0.006590 -0.377569
D(29,28,27,35) = -0.002242 -0.128455
D(29,31,33,34) = 3.136748 179.722450
D(29,31,33,35) = -0.003872 -0.221857
D(30,29,31,32) = -0.005477 -0.313804
D(30,29,31,33) = 3.135883 179.672858
D(31,33,35,36) = -3.130610 -179.370728
D(32,31,33,34) = -0.005077 -0.290901
D(32,31,33,35) = 3.137488 179.764793
D(34,33,35,36) = 0.011956 0.685014
Current energy : -1043.5532629601
Generating empirical Hessian (Schlegel '84) for each fragment.
Taking RFO optimization step.
Going to follow RFO solution 1.
Using RFO vector 1.
Determining step-restricting scale parameter for RS-RFO.
Maximum step size allowed 0.50000
Iter |step| alpha rfo_root
------------------------------------------------
0 0.57669 1.00000 1
1 0.51408 1.53127 1
2 0.50063 1.67653 1
3 0.50000 1.68361 1
------------------------------------------------
Norm of target step-size 0.50000
Projected energy change by RFO approximation: -0.1967591671
Back-transformation to cartesian coordinates...
The INTCO_EXCEPTion handler:
TORS::compute_val: unable to compute torsion value
Dynamic level is 0.
exc.g_really_quit() is 0.