There is a maintenance of MPCDF Gitlab on Thursday, April 22st 2020, 9:00 am CEST - Expect some service interruptions during this time

test019.input.out 91.9 KB
Newer Older
Ask Hjorth Larsen's avatar
Ask Hjorth Larsen committed
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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695
   License is going to expire in 1071 days  on Friday Septempber 13rd, 2019
   This copy of MOLCAS is licensed to  Carmen Sousa
                                                                                                   
                                              ^^^^^            M O L C A S                         
                                             ^^^^^^^           version 7.8 patchlevel 047           
                               ^^^^^         ^^^^^^^                                               
                              ^^^^^^^        ^^^ ^^^                                               
                              ^^^^^^^       ^^^^ ^^^                                               
                              ^^^ ^^^       ^^^^ ^^^                                               
                              ^^^ ^^^^      ^^^  ^^^                                               
                              ^^^  ^^ ^^^^^  ^^  ^^^^                                              
                             ^^^^      ^^^^   ^   ^^^                                              
                             ^   ^^^   ^^^^   ^^^^  ^                                              
                            ^   ^^^^    ^^    ^^^^   ^                                             
                        ^^^^^   ^^^^^   ^^   ^^^^^   ^^^^^                                         
                     ^^^^^^^^   ^^^^^        ^^^^^    ^^^^^^^                                      
                 ^^^^^^^^^^^    ^^^^^^      ^^^^^^^   ^^^^^^^^^^^                                  
               ^^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^   ^^^^^^^^^^^^^                                
               ^^^^^^^^^^^^^   ^^^^             ^^^   ^^^      ^^^^                                
               ^^^^^^^^^^^^^                          ^^^      ^^^^                                
               ^^^^^^^^^^^^^       ^^^^^^^^^^^^        ^^      ^^^^                                
               ^^^^^^^^^^^^      ^^^^^^^^^^^^^^^^      ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^                                
               ^^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^    ^^      ^^^^    ^^^^^     ^^^    ^^^^^^     
               ^^^^^^^^^^^^   ^^^^^^^^^^^^^^^^^^^^^^   ^^      ^^^^   ^^^^^^^    ^^^   ^^^  ^^^    
               ^^^^^^^^^^^    ^^^^^^^^^^^^^^^^^^^^^^   ^       ^^^^  ^^^    ^^   ^^^   ^^    ^^    
               ^^^^^^^^^^^     ^^^^^^^^^^^^^^^^^^^^            ^^^^  ^^         ^^ ^^  ^^^^^       
               ^^^^^^^^^^      ^^^^^^^^^^^^^^^^^^^^        ^   ^^^^  ^^         ^^ ^^   ^^^^^^     
               ^^^^^^^^          ^^^^^^^^^^^^^^^^          ^   ^^^^  ^^        ^^^^^^^     ^^^^    
               ^^^^^^      ^^^     ^^^^^^^^^^^^     ^      ^   ^^^^  ^^^   ^^^ ^^^^^^^ ^^    ^^    
                         ^^^^^^                    ^^      ^   ^^^^   ^^^^^^^  ^^   ^^ ^^^  ^^^    
                      ^^^^^^^^^^^^             ^^^^^^      ^           ^^^^^  ^^     ^^ ^^^^^^     
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                  
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                      
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^                                         
                            ^^^^^^^^^^^^^^^^^^^^^^^^^^                                             
                               ^^^^^^^^^^^^^^^^^^^^                                                
                                   ^^^^^^^^^^^^                                                    
                                       ^^^^^^                                                      

                           Copyright, all rights, reserved:                                        
                         Permission is hereby granted to use                                       
                but not to reproduce or distribute any part of this                                
             program. The use is restricted to research purposes only.                             
                            Lund University Sweden, 2010.                                          
                                                                                                   
 For the author list and the recommended citation consult section 1.5 of the MOLCAS user's guide.  



   -------------------------------------------------------------------
  |                                                                   
  |   Project         = test019.input
  |   Submitted from  = /home/g4rosendo/molcas
  |   Scratch area    = /scratch/g4rosendo/test019.input.3623
  |   Save outputs to = /home/g4rosendo/molcas
  |   Molcas          = /aplic/molcas/7.8_intel_10.1_mkl_10.1/
  |                                                                   
  |   Scratch area is empty
  |                                                                   
  |      MOLCAS_ISDEV = PRODUCTION          
  |       MOLCAS_CPUS = 8                   
  |      MOLCAS_COLOR = NO                  
  |                                                                   
   -------------------------------------------------------------------
--- Start Module: auto at Fri Oct  7 14:28:38 2016 

++ ---------   Input file   ---------

 >>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
  &SEWARD &END
    Direct
    Symmetry
    z y x
    Basis set
    C.STO-3G....
    C              1.4778679048        1.4778679070        0.0000000000
    End of Basis
    Basis set
    H.STO-3G....
    H              2.3144343968        2.3144344233        1.6682709799
    End of Basis
  &SCF &END
    Iterations
      20
    Core
  &ALASKA &END
  &SLAPAF &END
    Iterations
      20
 >>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<< 

-- ----------------------------------

--- Start Module: auto at Fri Oct  7 14:28:38 2016 
--- Start Module: seward at Fri Oct  7 14:28:39 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:28:39 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the xy-plane  
                    Reflection in the xz-plane  
                    Reflection in the yz-plane  
 
 
                    Character Table for D2h
 
                             E   s(xy) s(xz) C2(x) s(yz) C2(y) C2(z)   i  
                    ag       1     1     1     1     1     1     1     1  
                    b3u      1    -1     1    -1     1    -1     1    -1  z
                    b2u      1     1    -1    -1     1     1    -1    -1  y
                    b1g      1    -1    -1     1     1    -1    -1     1  yz, Rx
                    b1u      1     1     1     1    -1    -1    -1    -1  x
                    b2g      1    -1     1    -1    -1     1    -1     1  xz, Ry
                    b3g      1     1    -1    -1    -1    -1     1     1  xy, Rz
                    au       1    -1    -1     1    -1     1     1    -1  I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:C.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
      Basis set label:H.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      C                1.477868       1.477868       0.000000              0.782054       0.782054       0.000000
        2      C                1.477868      -1.477868       0.000000              0.782054      -0.782054       0.000000
        3      C               -1.477868       1.477868       0.000000             -0.782054       0.782054       0.000000
        4      C               -1.477868      -1.477868       0.000000             -0.782054      -0.782054       0.000000
        5      H                2.314434       2.314434       1.668271              1.224746       1.224746       0.882811
        6      H                2.314434       2.314434      -1.668271              1.224746       1.224746      -0.882811
        7      H                2.314434      -2.314434       1.668271              1.224746      -1.224746       0.882811
        8      H                2.314434      -2.314434      -1.668271              1.224746      -1.224746      -0.882811
        9      H               -2.314434       2.314434       1.668271             -1.224746       1.224746       0.882811
       10      H               -2.314434       2.314434      -1.668271             -1.224746       1.224746      -0.882811
       11      H               -2.314434      -2.314434       1.668271             -1.224746      -1.224746       0.882811
       12      H               -2.314434      -2.314434      -1.668271             -1.224746      -1.224746      -0.882811
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 C             3 C             4 C             5 H             6 H     
    1 C        0.000000
    2 C        2.955736        0.000000
    3 C        2.955736        4.180042        0.000000
    4 C        4.180042        2.955736        2.955736        0.000000
    5 H        2.045193        4.226645        4.226645        5.616604        0.000000
    6 H        2.045193        4.226645        4.226645        5.616604        3.336542        0.000000
    7 H        4.226645        2.045193        5.616604        4.226645        4.628869        5.706044
    8 H        4.226645        2.045193        5.616604        4.226645        5.706044        4.628869
    9 H        4.226645        5.616604        2.045193        4.226645        4.628869        5.706044
   10 H        4.226645        5.616604        2.045193        4.226645        5.706044        4.628869
   11 H        5.616604        4.226645        4.226645        2.045193        6.546209        7.347473
   12 H        5.616604        4.226645        4.226645        2.045193        7.347473        6.546209
 
               7 H             8 H             9 H            10 H            11 H            12 H     
    7 H        0.000000
    8 H        3.336542        0.000000
    9 H        6.546209        7.347473        0.000000
   10 H        7.347473        6.546209        3.336542        0.000000
   11 H        4.628869        5.706044        4.628869        5.706044        0.000000
   12 H        5.706044        4.628869        5.706044        4.628869        3.336542        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 C             3 C             4 C             5 H             6 H     
    1 C        0.000000
    2 C        1.564108        0.000000
    3 C        1.564108        2.211983        0.000000
    4 C        2.211983        1.564108        1.564108        0.000000
    5 H        1.082270        2.236644        2.236644        2.972179        0.000000
    6 H        1.082270        2.236644        2.236644        2.972179        1.765622        0.000000
    7 H        2.236644        1.082270        2.972179        2.236644        2.449492        3.019508
    8 H        2.236644        1.082270        2.972179        2.236644        3.019508        2.449492
    9 H        2.236644        2.972179        1.082270        2.236644        2.449492        3.019508
   10 H        2.236644        2.972179        1.082270        2.236644        3.019508        2.449492
   11 H        2.972179        2.236644        2.236644        1.082270        3.464105        3.888115
   12 H        2.972179        2.236644        2.236644        1.082270        3.888115        3.464105
 
               7 H             8 H             9 H            10 H            11 H            12 H     
    7 H        0.000000
    8 H        1.765622        0.000000
    9 H        3.464105        3.888115        0.000000
   10 H        3.888115        3.464105        1.765622        0.000000
   11 H        2.449492        3.019508        2.449492        3.019508        0.000000
   12 H        3.019508        2.449492        3.019508        2.449492        1.765622        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 C        1 C        3 C         90.00
                      2 C        1 C        5 H        114.14
                      2 C        1 C        6 H        114.14
                      3 C        1 C        5 H        114.14
                      3 C        1 C        6 H        114.14
                      5 H        1 C        6 H        109.31
                      1 C        2 C        4 C         90.00
                      1 C        2 C        7 H        114.14
                      1 C        2 C        8 H        114.14
                      4 C        2 C        7 H        114.14
                      4 C        2 C        8 H        114.14
                      7 H        2 C        8 H        109.31
                      1 C        3 C        4 C         90.00
                      1 C        3 C        9 H        114.14
                      1 C        3 C       10 H        114.14
                      4 C        3 C        9 H        114.14
                      4 C        3 C       10 H        114.14
                      9 H        3 C       10 H        109.31
                      2 C        4 C        3 C         90.00
                      2 C        4 C       11 H        114.14
                      2 C        4 C       12 H        114.14
                      3 C        4 C       11 H        114.14
                      3 C        4 C       12 H        114.14
                     11 H        4 C       12 H        109.31
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           3 C        1 C        2 C        4 C          90.00    90.00     0.00
           3 C        1 C        2 C        7 H          90.00   114.14  -116.63
           3 C        1 C        2 C        8 H          90.00   114.14   116.63
           5 H        1 C        2 C        7 H         114.14   114.14     0.00
           5 H        1 C        2 C        8 H         114.14   114.14  -126.74
           6 H        1 C        2 C        7 H         114.14   114.14   126.74
           6 H        1 C        2 C        8 H         114.14   114.14     0.00
           2 C        1 C        3 C        4 C          90.00    90.00     0.00
           2 C        1 C        3 C        9 H          90.00   114.14   116.63
           2 C        1 C        3 C       10 H          90.00   114.14  -116.63
           5 H        1 C        3 C        9 H         114.14   114.14     0.00
           5 H        1 C        3 C       10 H         114.14   114.14   126.74
           6 H        1 C        3 C        9 H         114.14   114.14  -126.74
           6 H        1 C        3 C       10 H         114.14   114.14     0.00
           4 C        2 C        1 C        5 H          90.00   114.14   116.63
           4 C        2 C        1 C        6 H          90.00   114.14  -116.63
           1 C        2 C        4 C        3 C          90.00    90.00     0.00
           1 C        2 C        4 C       11 H          90.00   114.14  -116.63
           1 C        2 C        4 C       12 H          90.00   114.14   116.63
           7 H        2 C        4 C       11 H         114.14   114.14     0.00
           7 H        2 C        4 C       12 H         114.14   114.14  -126.74
           8 H        2 C        4 C       11 H         114.14   114.14   126.74
           8 H        2 C        4 C       12 H         114.14   114.14     0.00
           4 C        3 C        1 C        5 H          90.00   114.14  -116.63
           4 C        3 C        1 C        6 H          90.00   114.14   116.63
           1 C        3 C        4 C        2 C          90.00    90.00     0.00
           1 C        3 C        4 C       11 H          90.00   114.14   116.63
           1 C        3 C        4 C       12 H          90.00   114.14  -116.63
           9 H        3 C        4 C       11 H         114.14   114.14     0.00
           9 H        3 C        4 C       12 H         114.14   114.14   126.74
          10 H        3 C        4 C       11 H         114.14   114.14  -126.74
          10 H        3 C        4 C       12 H         114.14   114.14     0.00
           3 C        4 C        2 C        7 H          90.00   114.14   116.63
           3 C        4 C        2 C        8 H          90.00   114.14  -116.63
           2 C        4 C        3 C        9 H          90.00   114.14  -116.63
           2 C        4 C        3 C       10 H          90.00   114.14   116.63
 
 
            Nuclear Potential Energy            126.15694436 au
 
 
      Basis set specifications :
      Symmetry species         ag   b3u  b2u  b1g  b1u  b2g  b3g  au 
      Basis functions            5    2    5    2    5    2    5    2
 
--- Stop Module:  seward at Fri Oct  7 14:28:39 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:28:40 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:28:40 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                                                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:28:39 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C          0.78205   0.78205   0.00000
       2   H          1.22475   1.22475   0.88281
       3   C          0.78205  -0.78205   0.00000
       4   C         -0.78205   0.78205   0.00000
       5   C         -0.78205  -0.78205   0.00000
       6   H          1.22475   1.22475  -0.88281
       7   H          1.22475  -1.22475   0.88281
       8   H          1.22475  -1.22475  -0.88281
       9   H         -1.22475   1.22475   0.88281
      10   H         -1.22475   1.22475  -0.88281
      11   H         -1.22475  -1.22475   0.88281
      12   H         -1.22475  -1.22475  -0.88281
      --------------------------------------------
      Nuclear repulsion energy =  126.156944
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4   5   6   7   8
                                    ag b3u b2u b1g b1u b2g b3g  au
      Frozen orbitals                0   0   0   0   0   0   0   0
      Aufbau                        16
      Start temperature = 0.500
      End temperature   = 0.010
      Temperature Factor= 0.460
      Deleted orbitals               0   0   0   0   0   0   0   0
      Total number of orbitals       5   2   5   2   5   2   5   2
      Number of basis functions      5   2   5   2   5   2   5   2
 
      Molecular charge                           0.000
 
      SCF Algorithm: Semi-direct
      Max MByte of integrals on disk/process:        2000
      Threshold for saving integrals on disc     0.10E-05
      Prescreening Scheme: Integral*Density value
      Minimized density differences are used
      Number of density matrices in core               20
      Maximum number of NDDO SCF iterations            20
      Maximum number of HF  SCF iterations             20
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      Threshold for contribution to Fock matrix  0.10E-12
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Starting vectors from core diagonalization
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
 
 Temporary increase of thresholds...
 
   1   -139.05052673   -483.28287216    218.07540107  0.00E+00   0.54E+00*  0.56E+00*   0.15E+02   0.71E+02   NoneDa    0.
   2   -148.48995141   -438.67016822    164.02327245 -0.94E+01*  0.63E+00*  0.49E+00*   0.77E+01   0.46E+02   Damp      0.
   3   -153.50197525   -464.15492122    184.49600161 -0.50E+01*  0.34E+00*  0.21E+00*   0.56E+01   0.30E+02   Damp      0.
   4   -154.25388754   -456.37134470    175.96051279 -0.75E+00*  0.73E-01*  0.11E+00*   0.14E+01   0.13E+01   Damp      0.
   5   -154.27290137   -458.07734380    177.64749807 -0.19E-01*  0.13E-01*  0.22E-01*   0.18E+00   0.35E+00   Damp      0.
   6   -154.27341389   -457.80705358    177.37669532 -0.51E-03*  0.22E-02   0.35E-02    0.25E-01   0.55E-01   Damp      0.
 
       Fermi aufbau procedure completed!
      nOcc=    4    1    3    1    3    1    2    1
 
   7   -154.27342997   -457.85044836    177.42007403 -0.16E-04*  0.39E-03   0.53E-03    0.15E-02   0.60E-03   Damp      0.
   8   -154.27343063   -457.84367188    177.41329689 -0.67E-06*  0.12E-03   0.88E-04    0.15E-03   0.35E-03   Damp      0.
   9   -154.27343067   -457.84477608    177.41440104 -0.41E-07   0.25E-04   0.15E-04    0.22E-04   0.24E-05   Damp      0.
 
 Restore thresholds...
 
  10   -154.27343068   -457.84460991    177.41423487 -0.35E-08*  0.10E-04   0.50E-05    0.13E-05   0.12E-06   Damp      0.
  11   -154.27343068   -457.84463888    177.41426384 -0.44E-09   0.35E-05   0.50E-05    0.19E-06   0.11E-06   QNRc2D    0.
 
       Convergence after 11 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -154.2734306780
      One-electron energy                            -457.8446388826
      Two-electron energy                             177.4142638401
      Nuclear repulsion energy                        126.1569443644
      Kinetic energy (interpolated)                   152.9571261248
      Virial theorem                                    1.0086057092
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000000000
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: ag 
 
          Orbital        1         2         3         4         5
          Energy      -11.0301   -1.0668   -0.5966   -0.4479    0.6715
          Occ. No.      2.0000    2.0000    2.0000    2.0000    0.0000
 
        1 C     1s      0.9930   -0.2399    0.0073    0.0000    0.1744
        2 C     2s      0.0265    0.6271   -0.0196    0.0000   -1.1310
        3 C     2px     0.0036   -0.1050   -0.4484    0.5921   -0.5186
        4 C     2py     0.0036   -0.1050   -0.4484   -0.5921   -0.5186
        5 H     1s     -0.0097    0.1763   -0.4247    0.0000    1.2540

      Molecular orbitals for symmetry species 2: b3u
 
          Orbital        1         2
          Energy       -0.6257    0.5650
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5556   -0.9325
        2 H     1s      0.4875    1.2356

      Molecular orbitals for symmetry species 3: b2u
 
          Orbital        1         2         3         4         5
          Energy      -11.0304   -0.8592   -0.3879    0.5732    0.7632
          Occ. No.      2.0000    2.0000    2.0000    0.0000    0.0000
 
        1 C     1s      0.9920    0.2234    0.0535    0.1552   -0.1856
        2 C     2s      0.0365   -0.6640   -0.2397   -0.8518    1.1967
        3 C     2px     0.0041    0.0908    0.8073   -0.1424    0.6750
        4 C     2py    -0.0045   -0.1924    0.0574    1.2702    0.4131
        5 H     1s     -0.0098   -0.3244    0.4048   -0.0303   -1.2783

      Molecular orbitals for symmetry species 4: b1g
 
          Orbital        1         2
          Energy       -0.5121    0.7472
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5727   -1.1368
        2 H     1s      0.6155    1.2287

      Molecular orbitals for symmetry species 5: b1u
 
          Orbital        1         2         3         4         5
          Energy      -11.0304   -0.8592   -0.3879    0.5732    0.7632
          Occ. No.      2.0000    2.0000    2.0000    0.0000    0.0000
 
        1 C     1s     -0.9920   -0.2234   -0.0535    0.1552   -0.1856
        2 C     2s     -0.0365    0.6640    0.2397   -0.8518    1.1967
        3 C     2px     0.0045    0.1924   -0.0574    1.2702    0.4131
        4 C     2py    -0.0041   -0.0908   -0.8073   -0.1424    0.6750
        5 H     1s      0.0098    0.3244   -0.4048   -0.0303   -1.2783

      Molecular orbitals for symmetry species 6: b2g
 
          Orbital        1         2
          Energy       -0.5121    0.7472
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5727   -1.1368
        2 H     1s      0.6155    1.2287

      Molecular orbitals for symmetry species 7: b3g
 
          Orbital        1         2         3         4         5
          Energy      -11.0307   -0.7101    0.6412    0.7839    0.8945
          Occ. No.      2.0000    2.0000    0.0000    0.0000    0.0000
 
        1 C     1s     -0.9911   -0.1893    0.0000   -0.2794   -0.1480
        2 C     2s     -0.0481    0.5949    0.0000    1.7377    0.8982
        3 C     2px     0.0040    0.2159    1.0085    0.1199   -1.0641
        4 C     2py     0.0040    0.2159   -1.0085    0.1199   -1.0641
        5 H     1s      0.0103    0.4776    0.0000   -1.2585    0.4511

      Molecular orbitals for symmetry species 8: au 
 
          Orbital        1         2
          Energy       -0.4208    0.9186
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5739   -1.3214
        2 H     1s      0.7275    1.2095
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C       H     
      1s     1.9922  0.9462
      2s     1.1861  0.0000
      2px    0.9587  0.0000
      2pz    1.0119  0.0000
      2py    0.9587  0.0000
      Total  6.1076  0.9462
 
      N-E   -0.1076  0.0538
 
      Total electronic charge=   32.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    0.0000           Total=    0.0000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -25.6640              XY=    0.0000              XZ=    0.0000              YY=  -25.6640
                    YZ=    0.0000              ZZ=  -24.5274
      In traceless form (Debye*Ang)
                    XX=   -0.5683              XY=    0.0000              XZ=    0.0000              YY=   -0.5683
                    YZ=    0.0000              ZZ=    1.1367
--- Stop Module:  scf at Fri Oct  7 14:28:41 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:28:41 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module ALASKA with 2000 MB of memory
                                              at 14:28:42 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
                     Threshold for contributions to the gradient: .100E-06
 
 
                    ********************************************
                    * Symmetry Adapted Cartesian Displacements *
                    ********************************************
 
 
           Irreducible representation : ag 
           Basis function(s) of irrep:                                                                                 
 
 Basis Label        Type   Center Phase
   1   C            x         1     1      2     1      3    -1      4    -1
   2   C            y         1     1      2    -1      3     1      4    -1
   3   H            x         5     1      6     1      7     1      8     1      9    -1     10    -1     11    -1     12    -1
   4   H            y         5     1      6     1      7    -1      8    -1      9     1     10     1     11    -1     12    -1
   5   H            z         5     1      6    -1      7     1      8    -1      9     1     10    -1     11     1     12    -1
 
           Irreducible representation : b3u
           Basis function(s) of irrep: z                                                                               
 
 Basis Label        Type   Center Phase
   6   C            z         1     1      2     1      3     1      4     1
   7   H            x         5     1      6    -1      7     1      8    -1      9    -1     10     1     11    -1     12     1
   8   H            y         5     1      6    -1      7    -1      8     1      9     1     10    -1     11    -1     12     1
   9   H            z         5     1      6     1      7     1      8     1      9     1     10     1     11     1     12     1
 
           Irreducible representation : b2u
           Basis function(s) of irrep: y                                                                               
 
 Basis Label        Type   Center Phase
  10   C            x         1     1      2    -1      3    -1      4     1
  11   C            y         1     1      2     1      3     1      4     1
  12   H            x         5     1      6     1      7    -1      8    -1      9    -1     10    -1     11     1     12     1
  13   H            y         5     1      6     1      7     1      8     1      9     1     10     1     11     1     12     1
  14   H            z         5     1      6    -1      7    -1      8     1      9     1     10    -1     11    -1     12     1
 
           Irreducible representation : b1g
           Basis function(s) of irrep: yz, Rx                                                                          
 
 Basis Label        Type   Center Phase
  15   C            z         1     1      2    -1      3     1      4    -1
  16   H            x         5     1      6    -1      7    -1      8     1      9    -1     10     1     11     1     12    -1
  17   H            y         5     1      6    -1      7     1      8    -1      9     1     10    -1     11     1     12    -1
  18   H            z         5     1      6     1      7    -1      8    -1      9     1     10     1     11    -1     12    -1
 
           Irreducible representation : b1u
           Basis function(s) of irrep: x                                                                               
 
 Basis Label        Type   Center Phase
  19   C            x         1     1      2     1      3     1      4     1
  20   C            y         1     1      2    -1      3    -1      4     1
  21   H            x         5     1      6     1      7     1      8     1      9     1     10     1     11     1     12     1
  22   H            y         5     1      6     1      7    -1      8    -1      9    -1     10    -1     11     1     12     1
  23   H            z         5     1      6    -1      7     1      8    -1      9    -1     10     1     11    -1     12     1
 
           Irreducible representation : b2g
           Basis function(s) of irrep: xz, Ry                                                                          
 
 Basis Label        Type   Center Phase
  24   C            z         1     1      2     1      3    -1      4    -1
  25   H            x         5     1      6    -1      7     1      8    -1      9     1     10    -1     11     1     12    -1
  26   H            y         5     1      6    -1      7    -1      8     1      9    -1     10     1     11     1     12    -1
  27   H            z         5     1      6     1      7     1      8     1      9    -1     10    -1     11    -1     12    -1
 
           Irreducible representation : b3g
           Basis function(s) of irrep: xy, Rz                                                                          
 
 Basis Label        Type   Center Phase
  28   C            x         1     1      2    -1      3     1      4    -1
  29   C            y         1     1      2     1      3    -1      4    -1
  30   H            x         5     1      6     1      7    -1      8    -1      9     1     10     1     11    -1     12    -1
  31   H            y         5     1      6     1      7     1      8     1      9    -1     10    -1     11    -1     12    -1
  32   H            z         5     1      6    -1      7    -1      8     1      9    -1     10     1     11     1     12    -1
 
           Irreducible representation : au 
           Basis function(s) of irrep: I                                                                               
 
 Basis Label        Type   Center Phase
  33   C            z         1     1      2    -1      3    -1      4     1
  34   H            x         5     1      6    -1      7    -1      8     1      9     1     10    -1     11    -1     12     1
  35   H            y         5     1      6    -1      7     1      8    -1      9    -1     10     1     11    -1     12     1
  36   H            z         5     1      6     1      7    -1      8    -1      9    -1     10    -1     11     1     12     1
 
                     No automatic utilization of translational and rotational invariance of the energy is employed.
 
 Conventional ERI gradients!
 
 Wavefunction type: RHF-SCF 
 
 A total of 1806152. entities were prescreened and 1695074. were kept.
 
 **************************************************
 *                                                *
 *              Molecular gradients               *
 *                                                *
 **************************************************
 
                Irreducible representation: ag 
 
                C          x                 0.1144990E-01
                C          y                 0.1144990E-01
                H          x                -0.2044696E-02
                H          y                -0.2044694E-02
                H          z                -0.2659800E-02
 
--- Stop Module:  alaska at Fri Oct  7 14:28:42 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:28:43 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SLAPAF with 2000 MB of memory
                                              at 14:28:43 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
      Slapaf input parameters:
          ------------------------
 
 
 
 Max iterations:                              20
 Convergence test a la Schlegel.
 Convergence criterion on gradient/para.<=: 0.3E-03
 Convergence criterion on step/parameter<=: 0.3E-03
 Convergence criterion on energy change <=: 0.1E-05
 Max norm of step:     0.30E+00
 
 Line search is performed
 
 
 -Optimization for minimum.
  Optimization method: RS-RFO.
 
 -Initial Hessian guessed by Hessian Model Function (HMF).
  HMF augmented with weak interactions.
 
 -Hessian update method: Broyden-Fletcher-Goldfarb-Shanno
  Max number of points in Hessian update:  5
 
 -Relaxation will be done in nonredundant internal coordinates, based on
  force constant weighted redundant internal coordinates.
 
 
 ******************************************
 * Statistics of the internal coordinates *
 ******************************************
 Translations and Rotations:         0
 Bonds                     :         3
 Angles                    :         5
 Torsions                  :         8
 Out-of-plane angles       :         1
 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -154.27343068  0.00000000 0.034239-0.017895 nrc001  -0.046746  nrc001     -154.27383077 RS-RFO  None    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.6911E-02  0.1200E-02     No    + 0.1977E-01  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.1188E-01  0.1800E-02     No    + 0.1790E-01  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C                1.469464        1.469464        0.000000
  H                2.314773        2.314772        1.669160
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C                0.777607        0.777607        0.000000
  H                1.224925        1.224925        0.883282
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 C             3 C             4 C             5 H     
    1 C        0.000000
    2 C        2.938929        0.000000
    3 C        2.938929        4.156273        0.000000
    4 C        4.156273        2.938929        2.938929        0.000000
    5 H        2.053092        4.221503        4.221503        5.605978        0.000000
    6 H        2.053092        4.221503        4.221503        5.605978        3.338320
    7 H        4.221503        2.053092        5.605978        4.221503        4.629545
    8 H        4.221503        2.053092        5.605978        4.221503        5.707633
    9 H        4.221503        5.605978        2.053092        4.221503        4.629545
   10 H        4.221503        5.605978        2.053092        4.221503        5.707633
   11 H        5.605978        4.221503        4.221503        2.053092        6.547165
   12 H        5.605978        4.221503        4.221503        2.053092        7.349133
 
               6 H             7 H             8 H             9 H            10 H     
    6 H        0.000000
    7 H        5.707633        0.000000
    8 H        4.629545        3.338320        0.000000
    9 H        5.707633        6.547165        7.349133        0.000000
   10 H        4.629545        7.349133        6.547165        3.338320        0.000000
   11 H        7.349133        4.629545        5.707633        4.629545        5.707633
   12 H        6.547165        5.707633        4.629545        5.707633        4.629545
 
              11 H            12 H     
   11 H        0.000000
   12 H        3.338320        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 C             3 C             4 C             5 H     
    1 C        0.000000
    2 C        1.555214        0.000000
    3 C        1.555214        2.199405        0.000000
    4 C        2.199405        1.555214        1.555214        0.000000
    5 H        1.086450        2.233923        2.233923        2.966556        0.000000
    6 H        1.086450        2.233923        2.233923        2.966556        1.766563
    7 H        2.233923        1.086450        2.966556        2.233923        2.449850
    8 H        2.233923        1.086450        2.966556        2.233923        3.020349
    9 H        2.233923        2.966556        1.086450        2.233923        2.449850
   10 H        2.233923        2.966556        1.086450        2.233923        3.020349
   11 H        2.966556        2.233923        2.233923        1.086450        3.464611
   12 H        2.966556        2.233923        2.233923        1.086450        3.888994
 
               6 H             7 H             8 H             9 H            10 H     
    6 H        0.000000
    7 H        3.020349        0.000000
    8 H        2.449850        1.766563        0.000000
    9 H        3.020349        3.464611        3.888994        0.000000
   10 H        2.449850        3.888994        3.464611        1.766563        0.000000
   11 H        3.888994        2.449850        3.020349        2.449850        3.020349
   12 H        3.464611        3.020349        2.449850        3.020349        2.449850
 
              11 H            12 H     
   11 H        0.000000
   12 H        1.766563        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 C        1 C        3 C         90.00
                      2 C        1 C        5 H        114.31
                      2 C        1 C        6 H        114.31
                      3 C        1 C        5 H        114.31
                      3 C        1 C        6 H        114.31
                      5 H        1 C        6 H        108.78
                      1 C        2 C        4 C         90.00
                      1 C        2 C        7 H        114.31
                      1 C        2 C        8 H        114.31
                      4 C        2 C        7 H        114.31
                      4 C        2 C        8 H        114.31
                      7 H        2 C        8 H        108.78
                      1 C        3 C        4 C         90.00
                      1 C        3 C        9 H        114.31
                      1 C        3 C       10 H        114.31
                      4 C        3 C        9 H        114.31
                      4 C        3 C       10 H        114.31
                      9 H        3 C       10 H        108.78
                      2 C        4 C        3 C         90.00
                      2 C        4 C       11 H        114.31
                      2 C        4 C       12 H        114.31
                      3 C        4 C       11 H        114.31
                      3 C        4 C       12 H        114.31
                     11 H        4 C       12 H        108.78
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           3 C        1 C        2 C        4 C          90.00    90.00     0.00
           3 C        1 C        2 C        7 H          90.00   114.31  -116.86
           3 C        1 C        2 C        8 H          90.00   114.31   116.86
           5 H        1 C        2 C        7 H         114.31   114.31     0.00
           5 H        1 C        2 C        8 H         114.31   114.31  -126.28
           6 H        1 C        2 C        7 H         114.31   114.31   126.28
           6 H        1 C        2 C        8 H         114.31   114.31     0.00
           2 C        1 C        3 C        4 C          90.00    90.00     0.00
           2 C        1 C        3 C        9 H          90.00   114.31   116.86
           2 C        1 C        3 C       10 H          90.00   114.31  -116.86
           5 H        1 C        3 C        9 H         114.31   114.31     0.00
           5 H        1 C        3 C       10 H         114.31   114.31   126.28
           6 H        1 C        3 C        9 H         114.31   114.31  -126.28
           6 H        1 C        3 C       10 H         114.31   114.31     0.00
           4 C        2 C        1 C        5 H          90.00   114.31   116.86
           4 C        2 C        1 C        6 H          90.00   114.31  -116.86
           1 C        2 C        4 C        3 C          90.00    90.00     0.00
           1 C        2 C        4 C       11 H          90.00   114.31  -116.86
           1 C        2 C        4 C       12 H          90.00   114.31   116.86
           7 H        2 C        4 C       11 H         114.31   114.31     0.00
           7 H        2 C        4 C       12 H         114.31   114.31  -126.28
           8 H        2 C        4 C       11 H         114.31   114.31   126.28
           8 H        2 C        4 C       12 H         114.31   114.31     0.00
           4 C        3 C        1 C        5 H          90.00   114.31  -116.86
           4 C        3 C        1 C        6 H          90.00   114.31   116.86
           1 C        3 C        4 C        2 C          90.00    90.00     0.00
           1 C        3 C        4 C       11 H          90.00   114.31   116.86
           1 C        3 C        4 C       12 H          90.00   114.31  -116.86
           9 H        3 C        4 C       11 H         114.31   114.31     0.00
           9 H        3 C        4 C       12 H         114.31   114.31   126.28
          10 H        3 C        4 C       11 H         114.31   114.31  -126.28
          10 H        3 C        4 C       12 H         114.31   114.31     0.00
           3 C        4 C        2 C        7 H          90.00   114.31   116.86
           3 C        4 C        2 C        8 H          90.00   114.31  -116.86
           2 C        4 C        3 C        9 H          90.00   114.31  -116.86
           2 C        4 C        3 C       10 H          90.00   114.31   116.86
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.0110
 
--- Stop Module:  slapaf at Fri Oct  7 14:28:43 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:28:44 2016 /rc= _CONTINUE_LOOP_ ---
--- Module auto spent 6 seconds 
--- Start Module: auto at Fri Oct  7 14:28:44 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:28:44 2016 
--- Stop Module:  seward at Fri Oct  7 14:28:44 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:28:45 2016 
 
 Temporary increase of thresholds...
 
 
 Restore thresholds...
 
--- Stop Module:  scf at Fri Oct  7 14:28:45 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:28:46 2016 
--- Stop Module:  alaska at Fri Oct  7 14:28:47 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:28:47 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -154.27343068  0.00000000 0.034239-0.017895 nrc001  -0.046746  nrc001     -154.27383077 RS-RFO  None    0  
  2   -154.27388171 -0.00045103 0.004217-0.002002 nrc001  -0.007013  nrc001     -154.27389062 RS-RFO  BFGS    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.1499E-02  0.1200E-02     No    + 0.2435E-02  0.3000E-03     No    +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.2190E-02  0.1800E-02     No    + 0.2002E-02  0.4500E-03     No    +
 +-----+----------------------------------+----------------------------------+
 
 Convergence not reached yet!
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the new structure
********************************************************************************
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C                1.467916        1.467916        0.000000
  H                2.314640        2.314640        1.668192
 
 
 *********************************************************
 * Nuclear coordinates for the next iteration / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C                0.776788        0.776788        0.000000
  H                1.224855        1.224855        0.882769
 
--- Stop Module:  slapaf at Fri Oct  7 14:28:47 2016 /rc= _CONTINUE_LOOP_ ---
--- Stop Module:  auto at Fri Oct  7 14:28:48 2016 /rc= _CONTINUE_LOOP_ ---
--- Start Module: auto at Fri Oct  7 14:28:48 2016 
*** 
--- Start Module: seward at Fri Oct  7 14:28:48 2016 
--- Stop Module:  seward at Fri Oct  7 14:28:49 2016 /rc=0 ---
*** 
--- Start Module: scf at Fri Oct  7 14:28:49 2016 
 
 Temporary increase of thresholds...
 
 
 Restore thresholds...
 
--- Stop Module:  scf at Fri Oct  7 14:28:50 2016 /rc=0 ---
*** 
--- Start Module: alaska at Fri Oct  7 14:28:51 2016 
--- Stop Module:  alaska at Fri Oct  7 14:28:51 2016 /rc=0 ---
*** 
--- Start Module: slapaf at Fri Oct  7 14:28:52 2016 
 
*****************************************************************************************************************
*                                  Energy Statistics for Geometry Optimization                                  *
*****************************************************************************************************************
                       Energy     Grad     Grad              Step                 Estimated   Geom     Hessian   
Iter      Energy       Change     Norm     Max    Element    Max     Element     Final Energy Update Update Index
  1   -154.27343068  0.00000000 0.034239-0.017895 nrc001  -0.046746  nrc001     -154.27383077 RS-RFO  None    0  
  2   -154.27388171 -0.00045103 0.004217-0.002002 nrc001  -0.007013  nrc001     -154.27389062 RS-RFO  BFGS    0  
  3   -154.27389065 -0.00000894 0.000113 0.000111 nrc005   0.000890  nrc005     -154.27389070 RS-RFO  BFGS    0  
 
       +----------------------------------+----------------------------------+
       +    Cartesian Displacements       +    Gradient in internals         +
       +  Value      Threshold Converged? +  Value      Threshold Converged? +
 +-----+----------------------------------+----------------------------------+
 + RMS + 0.2943E-03  0.1200E-02     Yes   + 0.6546E-04  0.3000E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 + Max + 0.3563E-03  0.1800E-02     Yes   + 0.1107E-03  0.4500E-03     Yes   +
 +-----+----------------------------------+----------------------------------+
 
 Geometry is converged in   3 iterations to a Minimum Structure
 
*****************************************************************************************************************
*****************************************************************************************************************
Geometry section
 
********************************************************************************
  Geometrical information of the final structure
********************************************************************************
 
  NOTE: on convergence the final predicted structure will be printed here.
  This is not identical to the structure printed in the head of the output.
 
 *********************************************************
 * Nuclear coordinates of the final structure / Bohr     *
 *********************************************************
  ATOM              X               Y               Z     
  C                1.467862        1.467862        0.000000
  H                2.314405        2.314405        1.668320
 
 
 *********************************************************
 * Nuclear coordinates of the final structure / Angstrom *
 *********************************************************
  ATOM              X               Y               Z     
  C                0.776759        0.776759        0.000000
  H                1.224730        1.224730        0.882837
 
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 C             3 C             4 C             5 H     
    1 C        0.000000
    2 C        2.935723        0.000000
    3 C        2.935723        4.151740        0.000000
    4 C        4.151740        2.935723        2.935723        0.000000
    5 H        2.053427        4.219653        4.219653        5.603068        0.000000
    6 H        2.053427        4.219653        4.219653        5.603068        3.336640
    7 H        4.219653        2.053427        5.603068        4.219653        4.628810
    8 H        4.219653        2.053427        5.603068        4.219653        5.706054
    9 H        4.219653        5.603068        2.053427        4.219653        4.628810
   10 H        4.219653        5.603068        2.053427        4.219653        5.706054
   11 H        5.603068        4.219653        4.219653        2.053427        6.546126
   12 H        5.603068        4.219653        4.219653        2.053427        7.347444
 
               6 H             7 H             8 H             9 H            10 H     
    6 H        0.000000
    7 H        5.706054        0.000000
    8 H        4.628810        3.336640        0.000000
    9 H        5.706054        6.546126        7.347444        0.000000
   10 H        4.628810        7.347444        6.546126        3.336640        0.000000
   11 H        7.347444        4.628810        5.706054        4.628810        5.706054
   12 H        6.546126        5.706054        4.628810        5.706054        4.628810
 
              11 H            12 H     
   11 H        0.000000
   12 H        3.336640        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 C             3 C             4 C             5 H     
    1 C        0.000000
    2 C        1.553518        0.000000
    3 C        1.553518        2.197006        0.000000
    4 C        2.197006        1.553518        1.553518        0.000000
    5 H        1.086627        2.232944        2.232944        2.965016        0.000000
    6 H        1.086627        2.232944        2.232944        2.965016        1.765674
    7 H        2.232944        1.086627        2.965016        2.232944        2.449461
    8 H        2.232944        1.086627        2.965016        2.232944        3.019514
    9 H        2.232944        2.965016        1.086627        2.232944        2.449461
   10 H        2.232944        2.965016        1.086627        2.232944        3.019514
   11 H        2.965016        2.232944        2.232944        1.086627        3.464061
   12 H        2.965016        2.232944        2.232944        1.086627        3.888100
 
               6 H             7 H             8 H             9 H            10 H     
    6 H        0.000000
    7 H        3.019514        0.000000
    8 H        2.449461        1.765674        0.000000
    9 H        3.019514        3.464061        3.888100        0.000000
   10 H        2.449461        3.888100        3.464061        1.765674        0.000000
   11 H        3.888100        2.449461        3.019514        2.449461        3.019514
   12 H        3.464061        3.019514        2.449461        3.019514        2.449461
 
              11 H            12 H     
   11 H        0.000000
   12 H        1.765674        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 C        1 C        3 C         90.00
                      2 C        1 C        5 H        114.35
                      2 C        1 C        6 H        114.35
                      3 C        1 C        5 H        114.35
                      3 C        1 C        6 H        114.35
                      5 H        1 C        6 H        108.67
                      1 C        2 C        4 C         90.00
                      1 C        2 C        7 H        114.35
                      1 C        2 C        8 H        114.35
                      4 C        2 C        7 H        114.35
                      4 C        2 C        8 H        114.35
                      7 H        2 C        8 H        108.67
                      1 C        3 C        4 C         90.00
                      1 C        3 C        9 H        114.35
                      1 C        3 C       10 H        114.35
                      4 C        3 C        9 H        114.35
                      4 C        3 C       10 H        114.35
                      9 H        3 C       10 H        108.67
                      2 C        4 C        3 C         90.00
                      2 C        4 C       11 H        114.35
                      2 C        4 C       12 H        114.35
                      3 C        4 C       11 H        114.35
                      3 C        4 C       12 H        114.35
                     11 H        4 C       12 H        108.67
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           3 C        1 C        2 C        4 C          90.00    90.00     0.00
           3 C        1 C        2 C        7 H          90.00   114.35  -116.90
           3 C        1 C        2 C        8 H          90.00   114.35   116.90
           5 H        1 C        2 C        7 H         114.35   114.35     0.00
           5 H        1 C        2 C        8 H         114.35   114.35  -126.19
           6 H        1 C        2 C        7 H         114.35   114.35   126.19
           6 H        1 C        2 C        8 H         114.35   114.35     0.00
           2 C        1 C        3 C        4 C          90.00    90.00     0.00
           2 C        1 C        3 C        9 H          90.00   114.35   116.90
           2 C        1 C        3 C       10 H          90.00   114.35  -116.90
           5 H        1 C        3 C        9 H         114.35   114.35     0.00
           5 H        1 C        3 C       10 H         114.35   114.35   126.19
           6 H        1 C        3 C        9 H         114.35   114.35  -126.19
           6 H        1 C        3 C       10 H         114.35   114.35     0.00
           4 C        2 C        1 C        5 H          90.00   114.35   116.90
           4 C        2 C        1 C        6 H          90.00   114.35  -116.90
           1 C        2 C        4 C        3 C          90.00    90.00     0.00
           1 C        2 C        4 C       11 H          90.00   114.35  -116.90
           1 C        2 C        4 C       12 H          90.00   114.35   116.90
           7 H        2 C        4 C       11 H         114.35   114.35     0.00
           7 H        2 C        4 C       12 H         114.35   114.35  -126.19
           8 H        2 C        4 C       11 H         114.35   114.35   126.19
           8 H        2 C        4 C       12 H         114.35   114.35     0.00
           4 C        3 C        1 C        5 H          90.00   114.35  -116.90
           4 C        3 C        1 C        6 H          90.00   114.35   116.90
           1 C        3 C        4 C        2 C          90.00    90.00     0.00
           1 C        3 C        4 C       11 H          90.00   114.35   116.90
           1 C        3 C        4 C       12 H          90.00   114.35  -116.90
           9 H        3 C        4 C       11 H         114.35   114.35     0.00
           9 H        3 C        4 C       12 H         114.35   114.35   126.19
          10 H        3 C        4 C       11 H         114.35   114.35  -126.19
          10 H        3 C        4 C       12 H         114.35   114.35     0.00
           3 C        4 C        2 C        7 H          90.00   114.35   116.90
           3 C        4 C        2 C        8 H          90.00   114.35  -116.90
           2 C        4 C        3 C        9 H          90.00   114.35  -116.90
           2 C        4 C        3 C       10 H          90.00   114.35   116.90
 
                **************************************************
                * Radius of hypersphere / au*amu**(1/2)/amu(1/2) *
                **************************************************
                                     0.0131
 
--- Stop Module:  slapaf at Fri Oct  7 14:28:52 2016 /rc= _INVOKED_OTHER_MODULE_ ---
*** 
--- Start Module: last_energy at Fri Oct  7 14:28:53 2016 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                               MOLCAS executing module Last_Energy with 2000 MB of memory
                                              at 14:28:53 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                  MOLCAS executing module SEWARD with 2000 MB of memory
                                              at 14:28:53 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
 
    Geometry read from RUNFILE
 
               SEWARD will generate:
                  Multipole Moment integrals up to order  2
                  Kinetic Energy integrals
                  Nuclear Attraction integrals (point charge)
                  One-Electron Hamiltonian integrals
 
                   Integrals are discarded if absolute value <: 0.10E-12
                   Integral cutoff threshold is set to       <: 0.10E-11
 
 
     Symmetry information:
        ---------------------
 
 

                    --- Group Generators ---
                    Reflection in the xy-plane  
                    Reflection in the xz-plane  
                    Reflection in the yz-plane  
 
 
                    Character Table for D2h
 
                             E   s(xy) s(xz) C2(x) s(yz) C2(y) C2(z)   i  
                    ag       1     1     1     1     1     1     1     1  
                    b3u      1    -1     1    -1     1    -1     1    -1  z
                    b2u      1     1    -1    -1     1     1    -1    -1  y
                    b1g      1    -1    -1     1     1    -1    -1     1  yz, Rx
                    b1u      1     1     1     1    -1    -1    -1    -1  x
                    b2g      1    -1     1    -1    -1     1    -1     1  xz, Ry
                    b3g      1     1    -1    -1    -1    -1     1     1  xy, Rz
                    au       1    -1    -1     1    -1     1     1    -1  I
 
                    Unitary symmetry adaptation
 
 
      Basis set label:C.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  6.000000 au
      Associated Actual Charge     6.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       6       2        X                  
         p       3       1        X                  
      Basis set label:H.STO-3G......... 
 
      Valence basis set:
      ==================
      Associated Effective Charge  1.000000 au
      Associated Actual Charge     1.000000 au
      Nuclear Model: Point charge
 
 
      Shell  nPrim  nBasis  Cartesian Spherical Contaminant
         s       3       1        X                  
 
 
      Molecular structure info:
         -------------------------
 
 
                    ************************************************ 
                    **** Cartesian Coordinates / Bohr, Angstrom **** 
                    ************************************************ 
 
     Center  Label                x              y              z                     x              y              z
        1      C                1.467862       1.467862       0.000000              0.776759       0.776759       0.000000
        2      C                1.467862      -1.467862       0.000000              0.776759      -0.776759       0.000000
        3      C               -1.467862       1.467862       0.000000             -0.776759       0.776759       0.000000
        4      C               -1.467862      -1.467862       0.000000             -0.776759      -0.776759       0.000000
        5      H                2.314405       2.314405       1.668320              1.224730       1.224730       0.882837
        6      H                2.314405       2.314405      -1.668320              1.224730       1.224730      -0.882837
        7      H                2.314405      -2.314405       1.668320              1.224730      -1.224730       0.882837
        8      H                2.314405      -2.314405      -1.668320              1.224730      -1.224730      -0.882837
        9      H               -2.314405       2.314405       1.668320             -1.224730       1.224730       0.882837
       10      H               -2.314405       2.314405      -1.668320             -1.224730       1.224730      -0.882837
       11      H               -2.314405      -2.314405       1.668320             -1.224730      -1.224730       0.882837
       12      H               -2.314405      -2.314405      -1.668320             -1.224730      -1.224730      -0.882837
 
                    *************************************** 
                    *    InterNuclear Distances / Bohr    * 
                    *************************************** 
 
               1 C             2 C             3 C             4 C             5 H             6 H     
    1 C        0.000000
    2 C        2.935723        0.000000
    3 C        2.935723        4.151740        0.000000
    4 C        4.151740        2.935723        2.935723        0.000000
    5 H        2.053427        4.219653        4.219653        5.603068        0.000000
    6 H        2.053427        4.219653        4.219653        5.603068        3.336640        0.000000
    7 H        4.219653        2.053427        5.603068        4.219653        4.628810        5.706054
    8 H        4.219653        2.053427        5.603068        4.219653        5.706054        4.628810
    9 H        4.219653        5.603068        2.053427        4.219653        4.628810        5.706054
   10 H        4.219653        5.603068        2.053427        4.219653        5.706054        4.628810
   11 H        5.603068        4.219653        4.219653        2.053427        6.546126        7.347444
   12 H        5.603068        4.219653        4.219653        2.053427        7.347444        6.546126
 
               7 H             8 H             9 H            10 H            11 H            12 H     
    7 H        0.000000
    8 H        3.336640        0.000000
    9 H        6.546126        7.347444        0.000000
   10 H        7.347444        6.546126        3.336640        0.000000
   11 H        4.628810        5.706054        4.628810        5.706054        0.000000
   12 H        5.706054        4.628810        5.706054        4.628810        3.336640        0.000000
 
                    ******************************************* 
                    *    InterNuclear Distances / Angstrom    * 
                    ******************************************* 
 
               1 C             2 C             3 C             4 C             5 H             6 H     
    1 C        0.000000
    2 C        1.553518        0.000000
    3 C        1.553518        2.197006        0.000000
    4 C        2.197006        1.553518        1.553518        0.000000
    5 H        1.086627        2.232944        2.232944        2.965016        0.000000
    6 H        1.086627        2.232944        2.232944        2.965016        1.765674        0.000000
    7 H        2.232944        1.086627        2.965016        2.232944        2.449461        3.019514
    8 H        2.232944        1.086627        2.965016        2.232944        3.019514        2.449461
    9 H        2.232944        2.965016        1.086627        2.232944        2.449461        3.019514
   10 H        2.232944        2.965016        1.086627        2.232944        3.019514        2.449461
   11 H        2.965016        2.232944        2.232944        1.086627        3.464061        3.888100
   12 H        2.965016        2.232944        2.232944        1.086627        3.888100        3.464061
 
               7 H             8 H             9 H            10 H            11 H            12 H     
    7 H        0.000000
    8 H        1.765674        0.000000
    9 H        3.464061        3.888100        0.000000
   10 H        3.888100        3.464061        1.765674        0.000000
   11 H        2.449461        3.019514        2.449461        3.019514        0.000000
   12 H        3.019514        2.449461        3.019514        2.449461        1.765674        0.000000
 
                    ************************************** 
                    *    Valence Bond Angles / Degree    * 
                    ************************************** 
                          Atom centers                 Phi
                      2 C        1 C        3 C         90.00
                      2 C        1 C        5 H        114.35
                      2 C        1 C        6 H        114.35
                      3 C        1 C        5 H        114.35
                      3 C        1 C        6 H        114.35
                      5 H        1 C        6 H        108.67
                      1 C        2 C        4 C         90.00
                      1 C        2 C        7 H        114.35
                      1 C        2 C        8 H        114.35
                      4 C        2 C        7 H        114.35
                      4 C        2 C        8 H        114.35
                      7 H        2 C        8 H        108.67
                      1 C        3 C        4 C         90.00
                      1 C        3 C        9 H        114.35
                      1 C        3 C       10 H        114.35
                      4 C        3 C        9 H        114.35
                      4 C        3 C       10 H        114.35
                      9 H        3 C       10 H        108.67
                      2 C        4 C        3 C         90.00
                      2 C        4 C       11 H        114.35
                      2 C        4 C       12 H        114.35
                      3 C        4 C       11 H        114.35
                      3 C        4 C       12 H        114.35
                     11 H        4 C       12 H        108.67
 
           ***************************************************************
           *              Valence Dihedral Angles / Degree               *
           ***************************************************************
                    Atom centers                       Phi1     Phi2     Theta 
           3 C        1 C        2 C        4 C          90.00    90.00     0.00
           3 C        1 C        2 C        7 H          90.00   114.35  -116.90
           3 C        1 C        2 C        8 H          90.00   114.35   116.90
           5 H        1 C        2 C        7 H         114.35   114.35     0.00
           5 H        1 C        2 C        8 H         114.35   114.35  -126.19
           6 H        1 C        2 C        7 H         114.35   114.35   126.19
           6 H        1 C        2 C        8 H         114.35   114.35     0.00
           2 C        1 C        3 C        4 C          90.00    90.00     0.00
           2 C        1 C        3 C        9 H          90.00   114.35   116.90
           2 C        1 C        3 C       10 H          90.00   114.35  -116.90
           5 H        1 C        3 C        9 H         114.35   114.35     0.00
           5 H        1 C        3 C       10 H         114.35   114.35   126.19
           6 H        1 C        3 C        9 H         114.35   114.35  -126.19
           6 H        1 C        3 C       10 H         114.35   114.35     0.00
           4 C        2 C        1 C        5 H          90.00   114.35   116.90
           4 C        2 C        1 C        6 H          90.00   114.35  -116.90
           1 C        2 C        4 C        3 C          90.00    90.00     0.00
           1 C        2 C        4 C       11 H          90.00   114.35  -116.90
           1 C        2 C        4 C       12 H          90.00   114.35   116.90
           7 H        2 C        4 C       11 H         114.35   114.35     0.00
           7 H        2 C        4 C       12 H         114.35   114.35  -126.19
           8 H        2 C        4 C       11 H         114.35   114.35   126.19
           8 H        2 C        4 C       12 H         114.35   114.35     0.00
           4 C        3 C        1 C        5 H          90.00   114.35  -116.90
           4 C        3 C        1 C        6 H          90.00   114.35   116.90
           1 C        3 C        4 C        2 C          90.00    90.00     0.00
           1 C        3 C        4 C       11 H          90.00   114.35   116.90
           1 C        3 C        4 C       12 H          90.00   114.35  -116.90
           9 H        3 C        4 C       11 H         114.35   114.35     0.00
           9 H        3 C        4 C       12 H         114.35   114.35   126.19
          10 H        3 C        4 C       11 H         114.35   114.35  -126.19
          10 H        3 C        4 C       12 H         114.35   114.35     0.00
           3 C        4 C        2 C        7 H          90.00   114.35   116.90
           3 C        4 C        2 C        8 H          90.00   114.35  -116.90
           2 C        4 C        3 C        9 H          90.00   114.35  -116.90
           2 C        4 C        3 C       10 H          90.00   114.35   116.90
 
 
            Nuclear Potential Energy            126.57064287 au
 
 
      Basis set specifications :
      Symmetry species         ag   b3u  b2u  b1g  b1u  b2g  b3g  au 
      Basis functions            5    2    5    2    5    2    5    2
 
 
 
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
                                   MOLCAS executing module SCF with 2000 MB of memory
                                              at 14:28:54 Fri Oct  7 2016
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
 
 
Input section
      Header of the integral files:
                                                                              
       Integrals generated by seward 4.2.0  , Fri Oct  7 14:28:53 2016        
 
 
 
      Cartesian coordinates in Angstrom:
      --------------------------------------------
      No.  Label        X         Y         Z     
      --------------------------------------------
       1   C          0.77676   0.77676   0.00000
       2   H          1.22473   1.22473   0.88284
       3   C          0.77676  -0.77676   0.00000
       4   C         -0.77676   0.77676   0.00000
       5   C         -0.77676  -0.77676   0.00000
       6   H          1.22473   1.22473  -0.88284
       7   H          1.22473  -1.22473   0.88284
       8   H          1.22473  -1.22473  -0.88284
       9   H         -1.22473   1.22473   0.88284
      10   H         -1.22473   1.22473  -0.88284
      11   H         -1.22473  -1.22473   0.88284
      12   H         -1.22473  -1.22473  -0.88284
      --------------------------------------------
      Nuclear repulsion energy =  126.570643
 
 
      Orbital specifications :
      Symmetry species               1   2   3   4   5   6   7   8
                                    ag b3u b2u b1g b1u b2g b3g  au
      Frozen orbitals                0   0   0   0   0   0   0   0
      Aufbau                        16
      Start temperature = 0.500
      End temperature   = 0.010
      Temperature Factor= 0.460
      Deleted orbitals               0   0   0   0   0   0   0   0
      Total number of orbitals       5   2   5   2   5   2   5   2
      Number of basis functions      5   2   5   2   5   2   5   2
 
      Molecular charge                           0.000
 
      SCF Algorithm: Semi-direct
      Max MByte of integrals on disk/process:        2000
      Threshold for saving integrals on disc     0.10E-05
      Prescreening Scheme: Integral*Density value
      Minimized density differences are used
      Number of density matrices in core               20
      Maximum number of NDDO SCF iterations            20
      Maximum number of HF  SCF iterations             20
      Threshold for SCF energy change            0.10E-08
      Threshold for density matrix               0.10E-03
      Threshold for Fock matrix                  0.15E-03
      Threshold for linear dependence            0.10E-04
      Threshold at which DIIS is turned on       0.15E+00
      Threshold at which QNR/C2DIIS is turned on 0.15E+00
      Threshold for Norm(delta) (QNR/C2DIIS)     0.20E-04
      Threshold for contribution to Fock matrix  0.10E-12
      DIIS extrapolation of the SCF procedure
      All orbitals punched on: SCFORB
 
      Starting vectors from core diagonalization
 
 
Convergence information
                                   SCF        iterations: Energy and convergence statistics
 
Iter     Tot. SCF       One-electron     Two-electron   Energy   Max Dij or  Max Fij    DNorm      TNorm     AccCon    Time
           Energy          Energy          Energy       Change   Delta Norm     
                                      in Sec.
 
 Temporary increase of thresholds...
 
   1   -138.94030980   -484.38549880    218.87454613  0.00E+00   0.55E+00*  0.56E+00*   0.15E+02   0.71E+02   NoneDa    0.
   2   -148.41415985   -439.05318457    164.06838185 -0.95E+01*  0.64E+00*  0.51E+00*   0.77E+01   0.47E+02   Damp      0.
   3   -153.47110392   -465.24761508    185.20586828 -0.51E+01*  0.35E+00*  0.21E+00*   0.56E+01   0.31E+02   Damp      0.
   4   -154.25180830   -457.07784348    176.25539231 -0.78E+00*  0.78E-01*  0.12E+00*   0.15E+01   0.13E+01   Damp      0.
   5   -154.27325048   -458.91850182    178.07460846 -0.21E-01*  0.14E-01*  0.22E-01*   0.19E+00   0.36E+00   Damp      0.
   6   -154.27386972   -458.61457664    177.77006405 -0.62E-03*  0.25E-02   0.39E-02    0.26E-01   0.59E-01   Damp      0.
 
       Fermi aufbau procedure completed!
      nOcc=    4    1    3    1    3    1    2    1
 
   7   -154.27388983   -458.66522296    177.82069025 -0.20E-04*  0.46E-03   0.62E-03    0.15E-02   0.50E-03   Damp      0.
   8   -154.27389064   -458.65695382    177.81242031 -0.81E-06*  0.13E-03   0.11E-03    0.16E-03   0.38E-03   Damp      0.
   9   -154.27389068   -458.65834320    177.81380965 -0.46E-07   0.23E-04   0.17E-04    0.23E-04   0.17E-05   Damp      0.
 
 Restore thresholds...
 
  10   -154.27389069   -458.65812159    177.81358803 -0.38E-08*  0.99E-05   0.50E-05    0.15E-05   0.17E-06   Damp      0.
  11   -154.27389069   -458.65816038    177.81362682 -0.48E-09   0.34E-05   0.50E-05    0.18E-06   0.12E-06   QNRc2D    0.
 
       Convergence after 11 Macro Iterations and  0 additional LS Iterations...
 
 
 *****************************************************************************************************************************
 *                                                                                                                           *
 *                                             SCF/KS-DFT Program, Final results                                             *
 *                                                    Molcas version 7.8                                                     *
 *                                                                                                                           *
 *                                                                                                                           *
 *                                                       Final Results                                                       *
 *                                                                                                                           *
 *****************************************************************************************************************************
 
      Total SCF energy                               -154.2738906889
      One-electron energy                            -458.6581603817
      Two-electron energy                             177.8136268183
      Nuclear repulsion energy                        126.5706428745
      Kinetic energy (interpolated)                   152.9731874192
      Virial theorem                                    1.0085028186
      Total spin, S(S+1)                                0.0000000000
      Total spin, S                                     0.0000000000
      Max non-diagonal density matrix element           0.0000000000
      Max non-diagonal Fock matrix element              0.0000000000
 
      All orbitals with orbital energies smaller than  E(LUMO)+0.5 are printed
 
 
      Molecular orbitals:
         -------------------
 
      Title: SCF orbitals                                                                    
 

      Molecular orbitals for symmetry species 1: ag 
 
          Orbital        1         2         3         4         5
          Energy      -11.0304   -1.0723   -0.6003   -0.4520    0.6681
          Occ. No.      2.0000    2.0000    2.0000    2.0000    0.0000
 
        1 C     1s      0.9930   -0.2404    0.0089    0.0000   -0.1739
        2 C     2s      0.0264    0.6250   -0.0284    0.0000    1.1237
        3 C     2px     0.0036   -0.1089   -0.4463   -0.5914    0.5188
        4 C     2py     0.0036   -0.1089   -0.4463    0.5914    0.5188
        5 H     1s     -0.0096    0.1719   -0.4258    0.0000   -1.2495

      Molecular orbitals for symmetry species 2: b3u
 
          Orbital        1         2
          Energy       -0.6257    0.5556
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5571   -0.9229
        2 H     1s      0.4849    1.2308

      Molecular orbitals for symmetry species 3: b2u
 
          Orbital        1         2         3         4         5
          Energy      -11.0308   -0.8594   -0.3902    0.5811    0.7612
          Occ. No.      2.0000    2.0000    2.0000    0.0000    0.0000
 
        1 C     1s      0.9920    0.2236    0.0534    0.1558   -0.1857
        2 C     2s      0.0366   -0.6651   -0.2375   -0.8617    1.1928
        3 C     2px     0.0041    0.0953    0.8061   -0.1409    0.6794
        4 C     2py    -0.0046   -0.1933    0.0591    1.2784    0.4085
        5 H     1s     -0.0098   -0.3220    0.4084   -0.0359   -1.2727

      Molecular orbitals for symmetry species 4: b1g
 
          Orbital        1         2
          Energy       -0.5095    0.7405
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5739   -1.1318
        2 H     1s      0.6162    1.2224

      Molecular orbitals for symmetry species 5: b1u
 
          Orbital        1         2         3         4         5
          Energy      -11.0308   -0.8594   -0.3902    0.5811    0.7612
          Occ. No.      2.0000    2.0000    2.0000    0.0000    0.0000
 
        1 C     1s     -0.9920    0.2236    0.0534    0.1558   -0.1857
        2 C     2s     -0.0366   -0.6651   -0.2375   -0.8617    1.1928
        3 C     2px     0.0046   -0.1933    0.0591    1.2784    0.4085
        4 C     2py    -0.0041    0.0953    0.8061   -0.1409    0.6794
        5 H     1s      0.0098   -0.3220    0.4084   -0.0359   -1.2727

      Molecular orbitals for symmetry species 6: b2g
 
          Orbital        1         2
          Energy       -0.5095    0.7405
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5739   -1.1318
        2 H     1s      0.6162    1.2224

      Molecular orbitals for symmetry species 7: b3g
 
          Orbital        1         2         3         4         5
          Energy      -11.0310   -0.7074    0.6503    0.7828    0.9089
          Occ. No.      2.0000    2.0000    0.0000    0.0000    0.0000
 
        1 C     1s     -0.9910   -0.1884    0.0000   -0.2731   -0.1618
        2 C     2s     -0.0484    0.5939    0.0000    1.6992    1.0011
        3 C     2px     0.0041    0.2174    1.0151    0.1658   -1.0656
        4 C     2py     0.0041    0.2174   -1.0151    0.1658   -1.0656
        5 H     1s      0.0102    0.4787    0.0000   -1.2715    0.3948

      Molecular orbitals for symmetry species 8: au 
 
          Orbital        1         2
          Energy       -0.4166    0.9154
          Occ. No.      2.0000    0.0000
 
        1 C     2pz     0.5738   -1.3210
        2 H     1s      0.7309    1.2014
 
 
 
      Molecular Charges:
         ------------------
 
 
 
      Mulliken charges per center and basis function type
      ---------------------------------------------------
 
             C       H     
      1s     1.9922  0.9468
      2s     1.1841  0.0000
      2px    0.9589  0.0000
      2pz    1.0123  0.0000
      2py    0.9589  0.0000
      Total  6.1065  0.9468
 
      N-E   -0.1065  0.0532
 
      Total electronic charge=   32.000000
 
      Total            charge=    0.000000
 
 
      Molecular Properties:
         ---------------------
 
 
      Charge (e):                                                                     
                      =    0.0000
      Dipole Moment (Debye):                                                          
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                     X=    0.0000               Y=    0.0000               Z=    0.0000           Total=    0.0000
      Quadrupole Moment (Debye*Ang):                                                  
      Origin of the operator (Ang)=    0.0000    0.0000    0.0000
                    XX=  -25.6691              XY=    0.0000              XZ=    0.0000              YY=  -25.6691
                    YZ=    0.0000              ZZ=  -24.5371
      In traceless form (Debye*Ang)
                    XX=   -0.5660              XY=    0.0000              XZ=    0.0000              YY=   -0.5660
                    YZ=    0.0000              ZZ=    1.1319
--- Stop Module:  last_energy at Fri Oct  7 14:28:54 2016 /rc=0 ---
--- Stop Module:  auto at Fri Oct  7 14:28:55 2016 /rc=0 ---

     Happy landing!

--- Stop Module:  auto at Fri Oct  7 14:28:55 2016 /rc=0 ---