<div dir="ltr"><div class="gmail_default" style="font-family:"comic sans ms",sans-serif">Hello, </div><div class="gmail_default" style="font-family:"comic sans ms",sans-serif"> Here I am facing a problem with the conical intersection optimization in molpro. I have already optmized the conical intersection between 1.1 and 2.1 state for my molecule using 6-31+G* basis. I wanted to restart the optmization with higher basis (6-311++G**) with the same wavefunction file. But in the new calculation it says that gradient difference is zero, although the gradient difference is not zero.</div><div class="gmail_default" style="font-family:"comic sans ms",sans-serif">I have attached the output file. Please sometell how how can i restart the optimization calculation from the last wavefunction file.</div><div class="gmail_default" style="font-family:"comic sans ms",sans-serif"><br></div><div class="gmail_default"><div class="gmail_default"><font face="comic sans ms, sans-serif">1PROGRAM * FORCE (Gradient of the energy)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MCSCF information from 5100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Orbitals from record 2142.2</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of closed-shell orbitals: 20 ( 20 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of active orbitals: 9 ( 9 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of occupied orbitals: 29 ( 29 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of electrons= 50 Singlet Space symmetry=1 Wavefunction type: SA-MCSCF</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> End of calculation of the energy gradient ,IREST= 0</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MC NACME FOR STATES 1.1 - 2.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Atom dE/dx dE/dy dE/dz</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1 0.000000105 56.272372149 -0.000001764</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 2 0.000001217 -21.101914882 0.000001845</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 3 -0.000000595 3.764607970 -0.000000240</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 4 0.000000391 -7.039822842 -0.000000793</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 5 -0.000000242 0.409916658 0.000000220</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 6 0.000000415 4.575180594 0.000000269</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 7 -0.000000048 -0.059813755 -0.000000108</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 8 0.000000043 -1.558319623 0.000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 9 -0.000000041 -1.654260759 0.000000007</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 10 0.000000011 -0.180719557 0.000000005</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 11 -0.000000012 0.692964467 -0.000000024</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 12 0.000000000 -0.597530184 0.000000010</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 13 -0.000001865 -14.988805646 0.000001291</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 14 0.000000620 -18.502384573 -0.000000720</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Saving Derivative Coupling on record 6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1 24 273.67 500 701 610 900 950 970 1002 129 960 1100 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 5100 5101 5102 6100 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPSAMC CPSAMC CPSAMC </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 2 15 6.75 500 610 700 1000 520 2100 2140 5300 5400 5450 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> VAR BASINP GEOM BASIS MCVARS RHF MCSCF HESS FREQ NMOD </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 701 1001 2141 1002 2142 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> GEOM BASIS MCSCF BASIS MCSCF </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAMS * TOTAL FORCE MULTI MULTI INT RESTART</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPU TIMES * 198.77 82.60 63.73 41.01 11.09 0.02</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> REAL TIME * 217.95 SEC</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DISK USED * 783.69 MB </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">1PROGRAM * FORCE (Gradient of the energy)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MCSCF information from 5101.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Orbitals from record 2142.2</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of closed-shell orbitals: 20 ( 20 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of active orbitals: 9 ( 9 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of occupied orbitals: 29 ( 29 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of electrons= 50 Singlet Space symmetry=1 Wavefunction type: SA-MCSCF</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> End of calculation of the energy gradient ,IREST= 0</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MC GRADIENT FOR STATE 1.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Atom dE/dx dE/dy dE/dz</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1 0.000869227 -0.000000004 -0.021470420</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 2 0.015014656 0.000000002 0.022286282</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 3 -0.007262367 -0.000000002 -0.003049797</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 4 0.004966562 0.000000002 -0.009770188</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 5 -0.003021970 -0.000000000 0.002777652</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 6 0.004942367 -0.000000001 0.003349967</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 7 -0.000515464 0.000000000 -0.001251074</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 8 0.000504942 0.000000001 0.000034950</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 9 -0.000471720 0.000000001 0.000101498</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 10 0.000091842 0.000000000 0.000048943</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 11 -0.000113342 -0.000000001 -0.000308689</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 12 -0.000000824 0.000000000 0.000081167</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 13 -0.022676793 0.000000000 0.015955384</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 14 0.007672883 0.000000001 -0.008785675</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Nuclear force contribution to virial = -0.108137692</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Saving gradient on record 6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1 24 273.67 500 701 610 900 950 970 1002 129 960 1100 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 5100 5101 5102 6100 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPSAMC CPSAMC CPSAMC </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 2 15 6.75 500 610 700 1000 520 2100 2140 5300 5400 5450 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> VAR BASINP GEOM BASIS MCVARS RHF MCSCF HESS FREQ NMOD </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 701 1001 2141 1002 2142 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> GEOM BASIS MCSCF BASIS MCSCF </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAMS * TOTAL FORCE FORCE MULTI MULTI INT RESTART</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPU TIMES * 274.17 75.40 82.60 63.73 41.01 11.09 0.02</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> REAL TIME * 294.50 SEC</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DISK USED * 783.69 MB </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif">1PROGRAM * FORCE (Gradient of the energy)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MCSCF information from 5102.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Orbitals from record 2142.2</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of closed-shell orbitals: 20 ( 20 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of active orbitals: 9 ( 9 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of occupied orbitals: 29 ( 29 )</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Number of electrons= 50 Singlet Space symmetry=1 Wavefunction type: SA-MCSCF</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> End of calculation of the energy gradient ,IREST= 0</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> SA-MC GRADIENT FOR STATE 2.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Atom dE/dx dE/dy dE/dz</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1 -0.003777920 0.000000005 0.052182605</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 2 -0.035676146 -0.000000003 -0.054348524</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 3 0.017296700 0.000000001 0.006832561</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 4 -0.011215227 -0.000000002 0.023311497</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 5 0.007140264 0.000000000 -0.006591595</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 6 -0.012023647 0.000000002 -0.007712246</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 7 0.001281520 0.000000000 0.003161410</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 8 -0.001291354 -0.000000001 -0.000049447</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 9 0.001230171 -0.000000001 -0.000197751</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 10 -0.000342478 0.000000000 -0.000156326</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 11 0.000372492 0.000000000 0.000674910</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 12 -0.000015912 0.000000000 -0.000306495</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 13 0.055093723 -0.000000000 -0.037878223</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 14 -0.018072185 -0.000000001 0.021077624</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Nuclear force contribution to virial = 0.254249802</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Saving gradient on record 6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Reading OPTCONICAL information from record 6100.1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Gradient Difference </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Energy Difference at present geometry: -0.0009579212</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Derivative Coupling before scaling</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000021151 -0.0000000000 -0.0000022565</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000100614 -0.0000000000 0.0000013684</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000037553 -0.0000000010 -0.0000068233</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000031298 0.0000000003 0.0000068001</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000051667 0.0000000011 0.0000088483</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000054835 -0.0000000001 -0.0000090224</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000110811 -0.0000000002 0.0000002499</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000603 0.0000000001 0.0000003953</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000005906 0.0000000001 -0.0000008236</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000105 -0.0000000001 -0.0000002449</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000003732 -0.0000000000 0.0000002034</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000005379 0.0000000001 -0.0000000429</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000033450 -0.0000000001 0.0000023024</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000013771 -0.0000000001 -0.0000009543</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Derivative Coupling after scaling</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000020 0.0000000000 0.0000000022</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000096 0.0000000000 -0.0000000013</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000036 0.0000000000 0.0000000065</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000030 -0.0000000000 -0.0000000065</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000049 -0.0000000000 -0.0000000085</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000053 0.0000000000 0.0000000086</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000106 0.0000000000 -0.0000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000001 -0.0000000000 -0.0000000004</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000006 -0.0000000000 0.0000000008</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000000 0.0000000000 0.0000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000004 0.0000000000 -0.0000000002</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000005 -0.0000000000 0.0000000000</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000032 0.0000000000 -0.0000000022</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000013 0.0000000000 0.0000000009</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Upper State Gradient</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000021151 -0.0000000000 -0.0000022565</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000100614 -0.0000000000 0.0000013684</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000037553 -0.0000000010 -0.0000068233</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000031298 0.0000000003 0.0000068001</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000051667 0.0000000011 0.0000088483</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000054835 -0.0000000001 -0.0000090224</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000110811 -0.0000000002 0.0000002499</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000000603 0.0000000001 0.0000003953</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000005906 0.0000000001 -0.0000008236</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000000105 -0.0000000001 -0.0000002449</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000003732 -0.0000000000 0.0000002034</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000005379 0.0000000001 -0.0000000429</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> -0.0000033450 -0.0000000001 0.0000023024</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 0.0000013771 -0.0000000001 -0.0000009543</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Overlap between normalized GD and DC: NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Overlap between ortho-normalized GD and DC: NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Gradient inside Branching Plane</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Gradient inside Intersection Space</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Final Gradient for Step</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> NaN NaN NaN</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1 24 273.67 500 701 610 900 950 970 1002 129 960 1100 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 5100 5101 5102 6100 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPSAMC CPSAMC CPSAMC </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 2 15 6.75 500 610 700 1000 520 2100 2140 5300 5400 5450 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> VAR BASINP GEOM BASIS MCVARS RHF MCSCF HESS FREQ NMOD </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> 701 1001 2141 1002 2142 </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> GEOM BASIS MCSCF BASIS MCSCF </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAMS * TOTAL FORCE FORCE FORCE MULTI MULTI INT RESTART</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> CPU TIMES * 341.52 67.34 75.40 82.60 63.73 41.01 11.09 0.02</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> REAL TIME * 362.08 SEC</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> DISK USED * 783.69 MB </font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> **********************************************************************************************************************************</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> PROGRAM * OPT (Geometry optimization) Authors: F. Eckert and H.-J. Werner</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Max step sizes: 0.050 (TOTAL) 0.050 (DISTANCES) 0.500 (ANGLES)</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> BFGS update of hessian</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Geometry optimization using start command=MULTI</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Geometry written to block 1 of record 701</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> *** Long output written to logfile /home/jyotirmoy/NACME_aniline/new_basis/aniline_ci_1_2_opt.log ***</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Making model hessian for cartesian coordinates</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> Quadratic Steepest Descent - Minimum Search</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> ? Error</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> ? Error in assigning eigenvector</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> ? The problem occurs in dis1</font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"><br></font></div><div class="gmail_default"><font face="comic sans ms, sans-serif"> GLOBAL ERROR fehler on processor 0 </font></div></div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><b><span style="font-family:"comic sans ms",sans-serif;background-color:rgb(255,0,0)">Mr. Jyotirmoy Ray<br>Int. PhD. student<br>SGR's lab<br>Inorganic & Physical Chemistry Unit<br>Indian Institute of Science, Bangalore<br>Pin-560 012<br>Mobile No. : 9902235995</span></b><br></div></div></div></div></div>
</div>