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
1696
1697
1698
1699
1700
1701
1702
1703
1704
1705
1706
1707
1708
1709
1710
1711
1712
1713
1714
1715
1716
1717
1718
1719
1720
1721
1722
1723
1724
1725
1726
1727
1728
1729
1730
1731
1732
1733
1734
1735
1736
1737
1738
1739
1740
1741
1742
1743
1744
1745
1746
1747
1748
1749
1750
1751
1752
1753
1754
1755
1756
1757
1758
1759
1760
1761
1762
1763
1764
1765
1766
1767
1768
1769
1770
1771
1772
1773
1774
1775
1776
1777
1778
1779
1780
1781
1782
1783
1784
1785
1786
1787
1788
1789
1790
1791
1792
1793
1794
1795
1796
1797
1798
1799
1800
1801
1802
1803
1804
1805
1806
1807
1808
1809
1810
1811
1812
1813
1814
1815
1816
1817
1818
1819
1820
1821
1822
1823
1824
1825
1826
1827
1828
1829
1830
1831
1832
1833
1834
1835
1836
1837
1838
1839
1840
1841
1842
1843
1844
1845
1846
1847
1848
1849
1850
1851
1852
1853
1854
1855
1856
1857
1858
1859
1860
1861
1862
1863
1864
1865
1866
1867
1868
1869
1870
1871
1872
1873
1874
1875
1876
1877
1878
1879
1880
1881
1882
1883
1884
1885
1886
1887
1888
1889
1890
1891
1892
1893
1894
1895
1896
1897
1898
1899
1900
1901
1902
1903
1904
1905
1906
1907
1908
1909
1910
1911
1912
1913
1914
1915
1916
1917
1918
1919
1920
1921
1922
1923
1924
1925
1926
1927
1928
1929
1930
1931
1932
1933
1934
1935
1936
1937
1938
1939
1940
1941
1942
1943
1944
1945
1946
1947
1948
1949
1950
1951
1952
1953
1954
1955
1956
1957
1958
1959
1960
1961
1962
1963
1964
1965
1966
1967
1968
1969
1970
1971
1972
1973
1974
1975
1976
1977
1978
1979
1980
1981
1982
1983
1984
1985
1986
1987
1988
1989
1990
1991
1992
1993
1994
1995
1996
1997
1998
1999
2000
2001
2002
2003
2004
2005
2006
2007
2008
2009
2010
2011
2012
2013
2014
2015
2016
2017
2018
2019
2020
2021
2022
2023
2024
2025
2026
2027
2028
2029
2030
2031
2032
2033
2034
2035
2036
2037
2038
2039
2040
2041
2042
2043
2044
2045
2046
2047
2048
2049
2050
2051
2052
2053
2054
2055
2056
2057
2058
2059
2060
2061
2062
2063
2064
2065
2066
2067
2068
2069
2070
2071
2072
2073
2074
2075
2076
2077
2078
2079
2080
2081
2082
2083
2084
2085
2086
2087
2088
2089
2090
2091
2092
2093
2094
2095
2096
2097
2098
2099
2100
2101
2102
2103
2104
2105
2106
2107
2108
2109
2110
2111
2112
2113
2114
2115
2116
2117
2118
2119
2120
2121
2122
2123
2124
2125
2126
2127
2128
2129
2130
2131
2132
2133
2134
2135
2136
2137
2138
2139
2140
2141
2142
2143
2144
2145
2146
2147
2148
2149
2150
2151
2152
2153
2154
2155
2156
2157
2158
2159
2160
2161
2162
2163
2164
2165
2166
2167
2168
2169
2170
2171
2172
2173
2174
2175
2176
2177
2178
2179
2180
2181
2182
2183
2184
2185
2186
2187
2188
2189
2190
2191
2192
2193
2194
2195
2196
2197
2198
2199
2200
2201
2202
2203
2204
2205
2206
2207
2208
2209
2210
2211
2212
2213
2214
2215
2216
2217
2218
2219
2220
2221
2222
2223
2224
2225
2226
2227
2228
2229
2230
2231
2232
2233
2234
2235
2236
2237
2238
2239
2240
2241
2242
2243
2244
2245
2246
2247
2248
2249
2250
2251
2252
2253
2254
2255
2256
2257
2258
2259
2260
2261
2262
2263
2264
2265
2266
2267
2268
2269
2270
2271
2272
2273
2274
2275
2276
2277
2278
2279
2280
2281
2282
2283
2284
2285
2286
2287
2288
2289
2290
2291
2292
2293
2294
2295
2296
2297
2298
2299
2300
2301
2302
2303
2304
2305
2306
2307
2308
2309
2310
2311
2312
2313
2314
2315
2316
2317
2318
2319
2320
2321
2322
2323
2324
2325
2326
2327
2328
2329
2330
2331
2332
2333
2334
2335
2336
2337
2338
2339
2340
2341
2342
2343
2344
2345
2346
2347
2348
2349
2350
2351
2352
2353
2354
2355
2356
2357
2358
2359
2360
2361
2362
2363
2364
2365
2366
2367
2368
2369
2370
2371
2372
2373
2374
2375
2376
2377
2378
2379
2380
2381
2382
2383
2384
2385
2386
2387
2388
2389
2390
2391
2392
2393
2394
2395
2396
2397
2398
2399
2400
2401
2402
2403
2404
2405
2406
2407
2408
2409
2410
2411
2412
2413
2414
2415
2416
2417
2418
2419
2420
2421
2422
2423
2424
2425
2426
2427
2428
2429
2430
2431
2432
2433
2434
2435
2436
2437
2438
2439
2440
2441
2442
2443
2444
2445
2446
2447
2448
2449
2450
2451
2452
2453
2454
2455
2456
2457
2458
2459
2460
2461
2462
2463
2464
2465
2466
2467
2468
2469
2470
2471
2472
2473
2474
2475
2476
2477
2478
2479
2480
2481
2482
2483
2484
2485
2486
2487
2488
2489
2490
2491
2492
2493
2494
2495
2496
2497
2498
2499
2500
2501
2502
2503
2504
2505
2506
2507
2508
2509
2510
2511
2512
2513
2514
2515
2516
2517
2518
2519
2520
2521
2522
2523
2524
2525
2526
2527
2528
2529
2530
2531
2532
2533
2534
2535
2536
2537
2538
2539
2540
2541
2542
2543
2544
2545
2546
2547
2548
2549
2550
2551
2552
2553
2554
2555
2556
2557
2558
2559
2560
2561
2562
2563
2564
2565
2566
2567
2568
2569
2570
2571
2572
2573
2574
2575
2576
2577
2578
2579
2580
2581
2582
2583
2584
2585
2586
2587
2588
2589
2590
2591
2592
2593
2594
2595
2596
2597
2598
2599
2600
2601
2602
2603
2604
2605
2606
2607
2608
2609
2610
2611
2612
2613
2614
2615
2616
2617
2618
2619
2620
2621
2622
2623
2624
2625
2626
2627
2628
2629
2630
2631
2632
2633
2634
2635
2636
2637
2638
2639
2640
2641
2642
2643
2644
2645
2646
2647
2648
2649
2650
2651
2652
2653
2654
2655
2656
2657
2658
2659
2660
2661
2662
2663
2664
2665
2666
2667
2668
2669
2670
2671
2672
2673
2674
2675
2676
2677
2678
2679
2680
2681
2682
2683
2684
2685
2686
2687
2688
2689
2690
2691
2692
2693
2694
2695
2696
2697
2698
2699
2700
2701
2702
2703
2704
2705
2706
2707
2708
2709
2710
2711
2712
2713
2714
2715
2716
2717
2718
2719
2720
2721
2722
2723
2724
2725
2726
2727
2728
2729
2730
2731
2732
2733
2734
2735
2736
2737
2738
2739
2740
2741
2742
2743
2744
2745
2746
2747
2748
2749
2750
2751
2752
|
Job Start Time: Mon Jun 3 14:27:46 MDT 2019
SLURM Job ID: 2467349
SLURM Job Name: CCH43
Entering Gaussian System, Link 0=/projects/yanfei@colostate.edu/g16/g16
Initial command:
/projects/yanfei@colostate.edu/g16/l1.exe "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190416.inp" -scrdir="/gpfs/summit/scratch/yanfei@colostate.edu/2467349/"
Entering Link 1 = /projects/yanfei@colostate.edu/g16/l1.exe PID= 190417.
Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevB.01 20-Dec-2017
3-Jun-2019
******************************************
%mem=96GB
%nprocshared=24
Will use up to 24 processors via shared memory.
--------------------------------
#b3lyp/6-31g(d) opt freq=noraman
--------------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------------------------
step 2 (attempt 1) cycle 1
--------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -0.01337 0.67513 0.
C 0.49995 -0.7768 0.
H 1.56995 -0.77681 -0.00038
H 0.14358 -1.28109 0.87384
H 0.14296 -1.28131 -0.87346
C 0.49997 1.40109 -1.2574
H 0.14311 2.40983 -1.25753
H 1.56997 1.4013 -1.25728
H 0.14351 0.89654 -2.13106
C 0.49997 1.40109 1.2574
H 0.14314 0.8968 2.13106
H 1.56997 1.40091 1.2575
H 0.14348 2.40996 1.25731
H -1.08337 0.67515 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.54 estimate D2E/DX2 !
! R2 R(1,6) 1.54 estimate D2E/DX2 !
! R3 R(1,10) 1.54 estimate D2E/DX2 !
! R4 R(1,14) 1.07 estimate D2E/DX2 !
! R5 R(2,3) 1.07 estimate D2E/DX2 !
! R6 R(2,4) 1.07 estimate D2E/DX2 !
! R7 R(2,5) 1.07 estimate D2E/DX2 !
! R8 R(6,7) 1.07 estimate D2E/DX2 !
! R9 R(6,8) 1.07 estimate D2E/DX2 !
! R10 R(6,9) 1.07 estimate D2E/DX2 !
! R11 R(10,11) 1.07 estimate D2E/DX2 !
! R12 R(10,12) 1.07 estimate D2E/DX2 !
! R13 R(10,13) 1.07 estimate D2E/DX2 !
! A1 A(2,1,6) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,10) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,14) 109.4712 estimate D2E/DX2 !
! A4 A(6,1,10) 109.4713 estimate D2E/DX2 !
! A5 A(6,1,14) 109.4712 estimate D2E/DX2 !
! A6 A(10,1,14) 109.4712 estimate D2E/DX2 !
! A7 A(1,2,3) 109.4712 estimate D2E/DX2 !
! A8 A(1,2,4) 109.4712 estimate D2E/DX2 !
! A9 A(1,2,5) 109.4712 estimate D2E/DX2 !
! A10 A(3,2,4) 109.4713 estimate D2E/DX2 !
! A11 A(3,2,5) 109.4712 estimate D2E/DX2 !
! A12 A(4,2,5) 109.4712 estimate D2E/DX2 !
! A13 A(1,6,7) 109.4712 estimate D2E/DX2 !
! A14 A(1,6,8) 109.4712 estimate D2E/DX2 !
! A15 A(1,6,9) 109.4712 estimate D2E/DX2 !
! A16 A(7,6,8) 109.4713 estimate D2E/DX2 !
! A17 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A18 A(8,6,9) 109.4712 estimate D2E/DX2 !
! A19 A(1,10,11) 109.4712 estimate D2E/DX2 !
! A20 A(1,10,12) 109.4712 estimate D2E/DX2 !
! A21 A(1,10,13) 109.4712 estimate D2E/DX2 !
! A22 A(11,10,12) 109.4713 estimate D2E/DX2 !
! A23 A(11,10,13) 109.4712 estimate D2E/DX2 !
! A24 A(12,10,13) 109.4712 estimate D2E/DX2 !
! D1 D(6,1,2,3) 59.9785 estimate D2E/DX2 !
! D2 D(6,1,2,4) 179.9785 estimate D2E/DX2 !
! D3 D(6,1,2,5) -60.0215 estimate D2E/DX2 !
! D4 D(10,1,2,3) -60.0216 estimate D2E/DX2 !
! D5 D(10,1,2,4) 59.9785 estimate D2E/DX2 !
! D6 D(10,1,2,5) 179.9785 estimate D2E/DX2 !
! D7 D(14,1,2,3) 179.9785 estimate D2E/DX2 !
! D8 D(14,1,2,4) -60.0215 estimate D2E/DX2 !
! D9 D(14,1,2,5) 59.9785 estimate D2E/DX2 !
! D10 D(2,1,6,7) 179.9855 estimate D2E/DX2 !
! D11 D(2,1,6,8) -60.0145 estimate D2E/DX2 !
! D12 D(2,1,6,9) 59.9855 estimate D2E/DX2 !
! D13 D(10,1,6,7) -60.0145 estimate D2E/DX2 !
! D14 D(10,1,6,8) 59.9855 estimate D2E/DX2 !
! D15 D(10,1,6,9) 179.9855 estimate D2E/DX2 !
! D16 D(14,1,6,7) 59.9855 estimate D2E/DX2 !
! D17 D(14,1,6,8) 179.9855 estimate D2E/DX2 !
! D18 D(14,1,6,9) -60.0145 estimate D2E/DX2 !
! D19 D(2,1,10,11) -60.0112 estimate D2E/DX2 !
! D20 D(2,1,10,12) 59.9888 estimate D2E/DX2 !
! D21 D(2,1,10,13) 179.9888 estimate D2E/DX2 !
! D22 D(6,1,10,11) 179.9888 estimate D2E/DX2 !
! D23 D(6,1,10,12) -60.0112 estimate D2E/DX2 !
! D24 D(6,1,10,13) 59.9888 estimate D2E/DX2 !
! D25 D(14,1,10,11) 59.9888 estimate D2E/DX2 !
! D26 D(14,1,10,12) 179.9888 estimate D2E/DX2 !
! D27 D(14,1,10,13) -60.0112 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 74 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013369 0.675134 0.000000
2 6 0 0.499947 -0.776798 0.000000
3 1 0 1.569947 -0.776811 -0.000379
4 1 0 0.143583 -1.281087 0.873841
5 1 0 0.142964 -1.281307 -0.873462
6 6 0 0.499973 1.401090 -1.257405
7 1 0 0.143110 2.409826 -1.257533
8 1 0 1.569973 1.401298 -1.257277
9 1 0 0.143509 0.896544 -2.131056
10 6 0 0.499973 1.401090 1.257405
11 1 0 0.143139 0.896805 2.131056
12 1 0 1.569973 1.400906 1.257503
13 1 0 0.143480 2.409957 1.257307
14 1 0 -1.083369 0.675147 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540000 0.000000
3 H 2.148263 1.070000 0.000000
4 H 2.148263 1.070000 1.747303 0.000000
5 H 2.148263 1.070000 1.747303 1.747303 0.000000
6 C 1.540000 2.514809 2.732803 3.444314 2.733152
7 H 2.148263 3.444314 3.710924 4.262112 3.711061
8 H 2.148263 2.733094 2.514747 3.710989 3.062684
9 H 2.148263 2.732860 3.061801 3.710995 2.514871
10 C 1.540000 2.514809 2.733152 2.732803 3.444314
11 H 2.148263 2.733068 3.062644 2.514717 3.710970
12 H 2.148263 2.732886 2.514900 3.061841 3.711015
13 H 2.148263 3.444314 3.711074 3.710910 4.262112
14 H 1.070000 2.148263 3.024610 2.468980 2.468712
6 7 8 9 10
6 C 0.000000
7 H 1.070000 0.000000
8 H 1.070000 1.747303 0.000000
9 H 1.070000 1.747303 1.747303 0.000000
10 C 2.514810 2.733096 2.732860 3.444315 0.000000
11 H 3.444314 3.711033 3.710953 4.262112 1.070000
12 H 2.733068 3.062558 2.514780 3.710999 1.070000
13 H 2.732888 2.514840 3.061929 3.710987 1.070000
14 H 2.148263 2.468755 3.024610 2.468936 2.148263
11 12 13 14
11 H 0.000000
12 H 1.747303 0.000000
13 H 1.747303 1.747303 0.000000
14 H 2.468776 3.024610 2.468916 0.000000
This structure is nearly, but not quite of a higher symmetry.
Consider Symm=Loose if the higher symmetry is desired.
Stoichiometry C4H10
Framework group C1[X(C4H10)]
Deg. of freedom 36
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.407647 -0.000000 0.000000
2 6 0 -0.105686 1.451926 0.000000
3 1 0 -1.175686 1.451925 -0.000379
4 1 0 0.250671 1.956219 0.873841
5 1 0 0.251290 1.956438 -0.873462
6 6 0 -0.105686 -0.725963 -1.257405
7 1 0 0.251189 -1.734695 -1.257533
8 1 0 -1.175686 -0.726184 -1.257277
9 1 0 0.250772 -0.221412 -2.131056
10 6 0 -0.105686 -0.725963 1.257405
11 1 0 0.251141 -0.221673 2.131056
12 1 0 -1.175686 -0.725792 1.257503
13 1 0 0.250819 -1.734825 1.257307
14 1 0 1.477647 -0.000000 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 7.8764266 7.8764217 4.5933772
Standard basis: 6-31G(d) (6D, 7F)
There are 80 symmetry adapted cartesian basis functions of A symmetry.
There are 80 symmetry adapted basis functions of A symmetry.
80 basis functions, 152 primitive gaussians, 80 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 135.6377837895 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 80 RedAO= T EigKep= 4.71D-03 NBF= 80
NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -158.452504796 A.U. after 11 cycles
NFock= 11 Conv=0.51D-08 -V/T= 2.0082
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.17770 -10.15881 -10.15881 -10.15879 -0.79783
Alpha occ. eigenvalues -- -0.68075 -0.68075 -0.55845 -0.46123 -0.42868
Alpha occ. eigenvalues -- -0.42868 -0.38564 -0.38564 -0.36473 -0.32666
Alpha occ. eigenvalues -- -0.31554 -0.31554
Alpha virt. eigenvalues -- 0.08973 0.14167 0.16029 0.16029 0.17012
Alpha virt. eigenvalues -- 0.17013 0.18116 0.20930 0.20930 0.23146
Alpha virt. eigenvalues -- 0.23789 0.25462 0.25462 0.51123 0.51123
Alpha virt. eigenvalues -- 0.52972 0.53386 0.53386 0.64009 0.71618
Alpha virt. eigenvalues -- 0.72249 0.72250 0.73037 0.73037 0.86878
Alpha virt. eigenvalues -- 0.90566 0.91480 0.91845 0.91845 0.93531
Alpha virt. eigenvalues -- 0.96194 0.96194 0.98653 1.01648 1.01648
Alpha virt. eigenvalues -- 1.03363 1.42423 1.42425 1.47261 1.47262
Alpha virt. eigenvalues -- 1.64555 1.73812 1.80361 1.80361 1.94004
Alpha virt. eigenvalues -- 1.94005 2.02262 2.12505 2.12506 2.16835
Alpha virt. eigenvalues -- 2.27535 2.28387 2.28387 2.30908 2.49250
Alpha virt. eigenvalues -- 2.51104 2.51105 2.70535 2.70535 4.17068
Alpha virt. eigenvalues -- 4.30884 4.30884 4.56212
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.820131 0.392410 -0.034618 -0.032392 -0.032383 0.392409
2 C 0.392410 5.086529 0.377982 0.374296 0.374292 -0.056918
3 H -0.034618 0.377982 0.574909 -0.031272 -0.031271 -0.006639
4 H -0.032392 0.374296 -0.031272 0.576013 -0.029712 0.005840
5 H -0.032383 0.374292 -0.031271 -0.029712 0.576009 -0.004077
6 C 0.392409 -0.056918 -0.006639 0.005840 -0.004077 5.086534
7 H -0.032385 0.005840 -0.000011 -0.000235 -0.000058 0.374293
8 H -0.034616 -0.006636 0.005722 -0.000012 -0.000296 0.377982
9 H -0.032392 -0.004080 -0.000296 -0.000058 0.004480 0.374296
10 C 0.392410 -0.056918 -0.006634 -0.004082 0.005840 -0.056916
11 H -0.032385 -0.004079 -0.000296 0.004482 -0.000058 0.005840
12 H -0.034618 -0.006636 0.005720 -0.000296 -0.000011 -0.006636
13 H -0.032391 0.005840 -0.000012 -0.000058 -0.000235 -0.004080
14 H 0.386345 -0.046284 0.006110 -0.003253 -0.003260 -0.046284
7 8 9 10 11 12
1 C -0.032385 -0.034616 -0.032392 0.392410 -0.032385 -0.034618
2 C 0.005840 -0.006636 -0.004080 -0.056918 -0.004079 -0.006636
3 H -0.000011 0.005722 -0.000296 -0.006634 -0.000296 0.005720
4 H -0.000235 -0.000012 -0.000058 -0.004082 0.004482 -0.000296
5 H -0.000058 -0.000296 0.004480 0.005840 -0.000058 -0.000011
6 C 0.374293 0.377982 0.374296 -0.056916 0.005840 -0.006636
7 H 0.576008 -0.031271 -0.029712 -0.004078 -0.000058 -0.000296
8 H -0.031271 0.574908 -0.031272 -0.006638 -0.000011 0.005721
9 H -0.029712 -0.031272 0.576011 0.005840 -0.000235 -0.000012
10 C -0.004078 -0.006638 0.005840 5.086533 0.374293 0.377982
11 H -0.000058 -0.000011 -0.000235 0.374293 0.576007 -0.031271
12 H -0.000296 0.005721 -0.000012 0.377982 -0.031271 0.574910
13 H 0.004480 -0.000296 -0.000058 0.374296 -0.029712 -0.031272
14 H -0.003258 0.006110 -0.003254 -0.046284 -0.003258 0.006110
13 14
1 C -0.032391 0.386345
2 C 0.005840 -0.046284
3 H -0.000012 0.006110
4 H -0.000058 -0.003253
5 H -0.000235 -0.003260
6 C -0.004080 -0.046284
7 H 0.004480 -0.003258
8 H -0.000296 0.006110
9 H -0.000058 -0.003254
10 C 0.374296 -0.046284
11 H -0.029712 -0.003258
12 H -0.031272 0.006110
13 H 0.576011 -0.003255
14 H -0.003255 0.627516
Mulliken charges:
1
1 C -0.085527
2 C -0.435638
3 H 0.140604
4 H 0.140738
5 H 0.140740
6 C -0.435643
7 H 0.140741
8 H 0.140604
9 H 0.140740
10 C -0.435643
11 H 0.140741
12 H 0.140604
13 H 0.140740
14 H 0.126199
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.040673
2 C -0.013556
6 C -0.013558
10 C -0.013559
Electronic spatial extent (au): <R**2>= 347.5273
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0983 Y= -0.0000 Z= -0.0000 Tot= 0.0983
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -27.5884 YY= -28.4705 ZZ= -28.4705
XY= -0.0000 XZ= 0.0000 YZ= -0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5881 YY= -0.2940 ZZ= -0.2940
XY= -0.0000 XZ= 0.0000 YZ= -0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.7581 YYY= -2.0509 ZZZ= 0.0005 XYY= 1.1989
XXY= -0.0001 XXZ= -0.0002 XZZ= 1.1989 YZZ= 2.0510
YYZ= -0.0004 XYZ= -0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -62.1807 YYYY= -206.9675 ZZZZ= -206.9674 XXXY= 0.0000
XXXZ= 0.0001 YYYX= -0.5653 YYYZ= -0.0002 ZZZX= 0.0007
ZZZY= 0.0003 XXYY= -45.4912 XXZZ= -45.4914 YYZZ= -68.9890
XXYZ= -0.0003 YYXZ= -0.0009 ZZXY= 0.5651
N-N= 1.356377837895D+02 E-N=-6.369202373554D+02 KE= 1.571689928362D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.032704482 0.000001718 0.000000379
2 6 -0.014787684 0.022718387 0.000001054
3 1 0.018328035 -0.002799538 -0.000004655
4 1 -0.004002699 -0.012287368 0.013749085
5 1 -0.004010110 -0.012289704 -0.013744633
6 6 -0.014786796 -0.011363761 0.019677785
7 1 -0.004010208 0.018050343 -0.003771072
8 1 0.018329431 0.001401778 -0.002424657
9 1 -0.004005595 -0.005760730 -0.017519067
10 6 -0.014785868 -0.011361853 -0.019679286
11 1 -0.004010259 -0.005757546 0.017518609
12 1 0.018329616 0.001396796 0.002427766
13 1 -0.004005412 0.018052219 0.003768295
14 1 -0.019286933 -0.000000739 0.000000397
-------------------------------------------------------------------
Cartesian Forces: Max 0.032704482 RMS 0.012737589
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.019286933 RMS 0.007672995
Search for a local minimum.
Step number 1 out of a maximum of 74
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00237 0.00237 0.00237 0.03921 0.04607
Eigenvalues --- 0.04607 0.05720 0.05720 0.05720 0.05720
Eigenvalues --- 0.05720 0.05720 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16074 0.16074 0.28519 0.28519
Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230
RFO step: Lambda=-1.16394153D-02 EMin= 2.36824151D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03747058 RMS(Int)= 0.00053289
Iteration 2 RMS(Cart)= 0.00028527 RMS(Int)= 0.00029749
Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00029749
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91018 0.00290 0.00000 0.00977 0.00977 2.91995
R2 2.91018 0.00290 0.00000 0.00978 0.00978 2.91996
R3 2.91018 0.00290 0.00000 0.00978 0.00978 2.91996
R4 2.02201 0.01929 0.00000 0.05023 0.05023 2.07224
R5 2.02201 0.01833 0.00000 0.04774 0.04774 2.06974
R6 2.02201 0.01835 0.00000 0.04780 0.04780 2.06981
R7 2.02201 0.01835 0.00000 0.04780 0.04780 2.06981
R8 2.02201 0.01835 0.00000 0.04781 0.04781 2.06981
R9 2.02201 0.01833 0.00000 0.04774 0.04774 2.06975
R10 2.02201 0.01836 0.00000 0.04781 0.04781 2.06981
R11 2.02201 0.01835 0.00000 0.04781 0.04781 2.06981
R12 2.02201 0.01833 0.00000 0.04774 0.04774 2.06975
R13 2.02201 0.01835 0.00000 0.04781 0.04781 2.06981
A1 1.91063 0.00123 0.00000 0.02418 0.02320 1.93383
A2 1.91063 0.00123 0.00000 0.02418 0.02320 1.93383
A3 1.91063 -0.00123 0.00000 -0.02418 -0.02381 1.88682
A4 1.91063 0.00123 0.00000 0.02419 0.02321 1.93384
A5 1.91063 -0.00123 0.00000 -0.02419 -0.02382 1.88681
A6 1.91063 -0.00123 0.00000 -0.02418 -0.02382 1.88682
A7 1.91063 0.00203 0.00000 0.01038 0.01024 1.92088
A8 1.91063 0.00483 0.00000 0.02888 0.02853 1.93916
A9 1.91063 0.00483 0.00000 0.02887 0.02853 1.93916
A10 1.91063 -0.00363 0.00000 -0.02260 -0.02273 1.88791
A11 1.91063 -0.00363 0.00000 -0.02260 -0.02273 1.88791
A12 1.91063 -0.00443 0.00000 -0.02294 -0.02346 1.88717
A13 1.91063 0.00483 0.00000 0.02886 0.02852 1.93915
A14 1.91063 0.00203 0.00000 0.01040 0.01026 1.92090
A15 1.91063 0.00484 0.00000 0.02889 0.02854 1.93918
A16 1.91063 -0.00363 0.00000 -0.02259 -0.02272 1.88791
A17 1.91063 -0.00443 0.00000 -0.02296 -0.02348 1.88715
A18 1.91063 -0.00364 0.00000 -0.02260 -0.02273 1.88790
A19 1.91063 0.00484 0.00000 0.02888 0.02854 1.93917
A20 1.91063 0.00203 0.00000 0.01040 0.01027 1.92090
A21 1.91063 0.00483 0.00000 0.02887 0.02852 1.93915
A22 1.91063 -0.00364 0.00000 -0.02260 -0.02273 1.88790
A23 1.91063 -0.00443 0.00000 -0.02296 -0.02348 1.88715
A24 1.91063 -0.00363 0.00000 -0.02259 -0.02272 1.88791
D1 1.04682 0.00151 0.00000 0.02969 0.02985 1.07668
D2 3.14122 0.00126 0.00000 0.02605 0.02612 -3.11585
D3 -1.04757 0.00176 0.00000 0.03332 0.03359 -1.01398
D4 -1.04757 -0.00151 0.00000 -0.02955 -0.02972 -1.07729
D5 1.04682 -0.00176 0.00000 -0.03318 -0.03346 1.01337
D6 3.14122 -0.00125 0.00000 -0.02591 -0.02598 3.11524
D7 3.14122 0.00000 0.00000 0.00006 0.00006 3.14128
D8 -1.04757 -0.00025 0.00000 -0.00357 -0.00367 -1.05125
D9 1.04682 0.00025 0.00000 0.00370 0.00380 1.05063
D10 3.14134 -0.00126 0.00000 -0.02591 -0.02598 3.11536
D11 -1.04745 -0.00150 0.00000 -0.02954 -0.02971 -1.07716
D12 1.04694 -0.00175 0.00000 -0.03316 -0.03343 1.01352
D13 -1.04745 0.00176 0.00000 0.03332 0.03359 -1.01386
D14 1.04694 0.00151 0.00000 0.02969 0.02986 1.07681
D15 3.14134 0.00126 0.00000 0.02607 0.02614 -3.11571
D16 1.04694 0.00025 0.00000 0.00370 0.00381 1.05075
D17 3.14134 0.00000 0.00000 0.00008 0.00008 3.14142
D18 -1.04745 -0.00025 0.00000 -0.00354 -0.00365 -1.05110
D19 -1.04739 0.00175 0.00000 0.03322 0.03349 -1.01390
D20 1.04700 0.00151 0.00000 0.02960 0.02977 1.07677
D21 3.14140 0.00126 0.00000 0.02597 0.02604 -3.11575
D22 3.14140 -0.00126 0.00000 -0.02601 -0.02608 3.11532
D23 -1.04739 -0.00151 0.00000 -0.02963 -0.02980 -1.07719
D24 1.04700 -0.00176 0.00000 -0.03325 -0.03353 1.01348
D25 1.04700 0.00025 0.00000 0.00361 0.00371 1.05071
D26 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139
D27 -1.04739 -0.00025 0.00000 -0.00364 -0.00374 -1.05113
Item Value Threshold Converged?
Maximum Force 0.019287 0.000450 NO
RMS Force 0.007673 0.000300 NO
Maximum Displacement 0.102084 0.001800 NO
RMS Displacement 0.037468 0.001200 NO
Predicted change in Energy=-6.149250D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.013019 0.675129 0.000003
2 6 0 0.493230 -0.793528 0.000006
3 1 0 1.587856 -0.830832 -0.000316
4 1 0 0.133606 -1.326070 0.886990
5 1 0 0.133079 -1.326243 -0.886660
6 6 0 0.493237 1.409444 -1.271900
7 1 0 0.133196 2.443720 -1.289846
8 1 0 1.587864 1.428251 -1.304135
9 1 0 0.133483 0.907658 -2.176591
10 6 0 0.493247 1.409456 1.271894
11 1 0 0.133174 0.907898 2.176585
12 1 0 1.587875 1.427921 1.304321
13 1 0 0.133533 2.443849 1.289646
14 1 0 -1.083564 0.675140 0.000004
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545172 0.000000
3 H 2.178997 1.095261 0.000000
4 H 2.192279 1.095295 1.774096 0.000000
5 H 2.192277 1.095295 1.774095 1.773651 0.000000
6 C 1.545174 2.543783 2.798919 3.503309 2.786056
7 H 2.192274 3.503301 3.808098 4.353152 3.791461
8 H 2.179014 2.799162 2.608333 3.808173 3.142916
9 H 2.192291 2.785862 3.142247 3.791447 2.579580
10 C 1.545174 2.543785 2.799210 2.785784 3.503303
11 H 2.192288 2.786035 3.142958 2.579471 3.791419
12 H 2.179016 2.798986 2.608456 3.142217 3.808182
13 H 2.192276 3.503308 3.808227 3.791361 4.353149
14 H 1.096583 2.154824 3.066665 2.504613 2.504382
6 7 8 9 10
6 C 0.000000
7 H 1.095298 0.000000
8 H 1.095263 1.774102 0.000000
9 H 1.095298 1.773641 1.774097 0.000000
10 C 2.543794 2.786010 2.799012 3.503325 0.000000
11 H 3.503318 3.791424 3.808189 4.353176 1.095298
12 H 2.799194 3.142871 2.608456 3.808238 1.095263
13 H 2.785839 2.579493 3.142327 3.791396 1.095298
14 H 2.154818 2.504415 3.066672 2.504563 2.154821
11 12 13 14
11 H 0.000000
12 H 1.774098 0.000000
13 H 1.773641 1.774101 0.000000
14 H 2.504422 3.066676 2.504562 0.000000
Stoichiometry C4H10
Framework group C1[X(C4H10)]
Deg. of freedom 36
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.000001 -0.000001 0.382172
2 6 0 0.102241 1.465091 -0.098044
3 1 0 0.105154 1.502278 -1.192670
4 1 0 -0.745515 2.058093 0.261581
5 1 0 1.023844 1.934786 0.262102
6 6 0 1.217691 -0.821085 -0.098048
7 1 0 1.163590 -1.854099 0.261996
8 1 0 1.248534 -0.842094 -1.192675
9 1 0 2.155123 -0.383499 0.261700
10 6 0 -1.319932 -0.644000 -0.098048
11 1 0 -2.187507 -0.080674 0.262028
12 1 0 -1.353570 -0.660166 -1.192675
13 1 0 -1.409653 -1.674646 0.261670
14 1 0 0.000002 -0.000009 1.478755
---------------------------------------------------------------------
Rotational constants (GHZ): 7.6859203 7.6858367 4.4533858
Standard basis: 6-31G(d) (6D, 7F)
There are 80 symmetry adapted cartesian basis functions of A symmetry.
There are 80 symmetry adapted basis functions of A symmetry.
80 basis functions, 152 primitive gaussians, 80 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 133.7425998711 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 80 RedAO= T EigKep= 5.08D-03 NBF= 80
NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 0.706679 0.024626 0.706677 0.024631 Ang= 90.07 deg.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -158.458578256 A.U. after 10 cycles
NFock= 10 Conv=0.81D-08 -V/T= 2.0107
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.006253987 0.000000667 0.000001702
2 6 -0.003267087 0.007005801 -0.000004058
3 1 0.001469216 -0.001331320 0.000002679
4 1 0.000192676 -0.000733902 0.000475149
5 1 0.000193503 -0.000731446 -0.000475283
6 6 -0.003271858 -0.003499593 0.006066459
7 1 0.000195596 0.000776564 -0.000395729
8 1 0.001466859 0.000666571 -0.001154557
9 1 0.000193871 -0.000047827 -0.000868594
10 6 -0.003272121 -0.003501508 -0.006066451
11 1 0.000195002 -0.000048914 0.000867074
12 1 0.001471771 0.000669101 0.001155535
13 1 0.000194322 0.000775405 0.000395432
14 1 -0.002015737 0.000000401 0.000000640
-------------------------------------------------------------------
Cartesian Forces: Max 0.007005801 RMS 0.002385685
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.004442438 RMS 0.001176446
Search for a local minimum.
Step number 2 out of a maximum of 74
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -6.07D-03 DEPred=-6.15D-03 R= 9.88D-01
TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D-01 6.8965D-01
Trust test= 9.88D-01 RLast= 2.30D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.00237 0.00237 0.03615 0.04709
Eigenvalues --- 0.04709 0.05422 0.05422 0.05432 0.05540
Eigenvalues --- 0.05540 0.05540 0.15192 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16190 0.16675 0.16675 0.27998 0.28519
Eigenvalues --- 0.28519 0.36747 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.38415
RFO step: Lambda=-3.47393987D-04 EMin= 2.36824144D-03
Quartic linear search produced a step of 0.07534.
Iteration 1 RMS(Cart)= 0.00613949 RMS(Int)= 0.00006703
Iteration 2 RMS(Cart)= 0.00005268 RMS(Int)= 0.00003179
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003179
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91995 -0.00444 0.00074 -0.01718 -0.01644 2.90351
R2 2.91996 -0.00444 0.00074 -0.01719 -0.01645 2.90350
R3 2.91996 -0.00444 0.00074 -0.01719 -0.01645 2.90350
R4 2.07224 0.00202 0.00378 0.00344 0.00723 2.07947
R5 2.06974 0.00151 0.00360 0.00211 0.00571 2.07545
R6 2.06981 0.00068 0.00360 -0.00030 0.00330 2.07311
R7 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07310
R8 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07310
R9 2.06975 0.00151 0.00360 0.00210 0.00570 2.07545
R10 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07311
R11 2.06981 0.00067 0.00360 -0.00031 0.00329 2.07310
R12 2.06975 0.00152 0.00360 0.00212 0.00572 2.07546
R13 2.06981 0.00068 0.00360 -0.00031 0.00329 2.07310
A1 1.93383 0.00011 0.00175 0.00230 0.00395 1.93778
A2 1.93383 0.00011 0.00175 0.00231 0.00396 1.93779
A3 1.88682 -0.00012 -0.00179 -0.00244 -0.00420 1.88263
A4 1.93384 0.00011 0.00175 0.00232 0.00397 1.93781
A5 1.88681 -0.00012 -0.00179 -0.00244 -0.00420 1.88261
A6 1.88682 -0.00012 -0.00179 -0.00244 -0.00419 1.88262
A7 1.92088 0.00159 0.00077 0.01046 0.01119 1.93207
A8 1.93916 0.00038 0.00215 0.00113 0.00324 1.94240
A9 1.93916 0.00038 0.00215 0.00113 0.00324 1.94240
A10 1.88791 -0.00101 -0.00171 -0.00551 -0.00725 1.88065
A11 1.88791 -0.00101 -0.00171 -0.00548 -0.00723 1.88068
A12 1.88717 -0.00045 -0.00177 -0.00230 -0.00411 1.88307
A13 1.93915 0.00038 0.00215 0.00115 0.00326 1.94241
A14 1.92090 0.00160 0.00077 0.01046 0.01120 1.93210
A15 1.93918 0.00038 0.00215 0.00109 0.00321 1.94238
A16 1.88791 -0.00101 -0.00171 -0.00551 -0.00725 1.88066
A17 1.88715 -0.00044 -0.00177 -0.00226 -0.00407 1.88308
A18 1.88790 -0.00101 -0.00171 -0.00551 -0.00726 1.88065
A19 1.93917 0.00037 0.00215 0.00109 0.00320 1.94237
A20 1.92090 0.00160 0.00077 0.01049 0.01123 1.93213
A21 1.93915 0.00038 0.00215 0.00113 0.00324 1.94239
A22 1.88790 -0.00101 -0.00171 -0.00550 -0.00725 1.88066
A23 1.88715 -0.00044 -0.00177 -0.00226 -0.00407 1.88308
A24 1.88791 -0.00101 -0.00171 -0.00551 -0.00726 1.88065
D1 1.07668 0.00015 0.00225 0.00354 0.00581 1.08249
D2 -3.11585 0.00018 0.00197 0.00422 0.00620 -3.10965
D3 -1.01398 0.00013 0.00253 0.00283 0.00538 -1.00859
D4 -1.07729 -0.00015 -0.00224 -0.00269 -0.00494 -1.08223
D5 1.01337 -0.00012 -0.00252 -0.00201 -0.00455 1.00882
D6 3.11524 -0.00017 -0.00196 -0.00340 -0.00537 3.10987
D7 3.14128 0.00000 0.00000 0.00042 0.00043 -3.14148
D8 -1.05125 0.00003 -0.00028 0.00110 0.00082 -1.05043
D9 1.05063 -0.00002 0.00029 -0.00029 0.00000 1.05063
D10 3.11536 -0.00017 -0.00196 -0.00372 -0.00570 3.10967
D11 -1.07716 -0.00015 -0.00224 -0.00303 -0.00528 -1.08244
D12 1.01352 -0.00013 -0.00252 -0.00237 -0.00491 1.00861
D13 -1.01386 0.00013 0.00253 0.00250 0.00505 -1.00881
D14 1.07681 0.00015 0.00225 0.00320 0.00547 1.08227
D15 -3.11571 0.00017 0.00197 0.00385 0.00584 -3.10987
D16 1.05075 -0.00002 0.00029 -0.00060 -0.00031 1.05044
D17 3.14142 0.00000 0.00001 0.00009 0.00010 3.14152
D18 -1.05110 0.00002 -0.00027 0.00075 0.00047 -1.05062
D19 -1.01390 0.00013 0.00252 0.00274 0.00528 -1.00862
D20 1.07677 0.00015 0.00224 0.00342 0.00568 1.08245
D21 -3.11575 0.00018 0.00196 0.00412 0.00609 -3.10965
D22 3.11532 -0.00017 -0.00196 -0.00348 -0.00546 3.10986
D23 -1.07719 -0.00015 -0.00224 -0.00280 -0.00506 -1.08225
D24 1.01348 -0.00012 -0.00253 -0.00210 -0.00465 1.00883
D25 1.05071 -0.00002 0.00028 -0.00037 -0.00009 1.05062
D26 3.14139 0.00000 -0.00000 0.00031 0.00031 -3.14149
D27 -1.05113 0.00003 -0.00028 0.00100 0.00072 -1.05041
Item Value Threshold Converged?
Maximum Force 0.004442 0.000450 NO
RMS Force 0.001176 0.000300 NO
Maximum Displacement 0.020261 0.001800 NO
RMS Displacement 0.006155 0.001200 NO
Predicted change in Energy=-1.967639D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.021025 0.675149 0.000016
2 6 0 0.492371 -0.787237 0.000024
3 1 0 1.589308 -0.841553 0.000117
4 1 0 0.130881 -1.322276 0.886905
5 1 0 0.131004 -1.322241 -0.886924
6 6 0 0.492387 1.406280 -1.266475
7 1 0 0.130930 2.441868 -1.286447
8 1 0 1.589323 1.433473 -1.313510
9 1 0 0.131001 0.905612 -2.173244
10 6 0 0.492466 1.406338 1.266443
11 1 0 0.131127 0.905708 2.173247
12 1 0 1.589410 1.433570 1.313430
13 1 0 0.130983 2.441918 1.286375
14 1 0 -1.079381 0.675183 0.000044
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.536470 0.000000
3 H 2.181719 1.098281 0.000000
4 H 2.188229 1.097041 1.773273 0.000000
5 H 2.188224 1.097038 1.773288 1.773829 0.000000
6 C 1.536468 2.532891 2.803613 3.494674 2.778395
7 H 2.188233 3.494677 3.816146 4.346520 3.785252
8 H 2.181733 2.803610 2.627044 3.816154 3.146844
9 H 2.188210 2.778384 3.146862 3.785234 2.572537
10 C 1.536467 2.532901 2.803508 2.778512 3.494680
11 H 2.188199 2.778392 3.146699 2.572663 3.785288
12 H 2.181763 2.803661 2.626971 3.147050 3.816150
13 H 2.188215 3.494674 3.816066 3.785332 4.346507
14 H 1.100406 2.146876 3.069591 2.498219 2.498289
6 7 8 9 10
6 C 0.000000
7 H 1.097039 0.000000
8 H 1.098280 1.773275 0.000000
9 H 1.097040 1.773835 1.773268 0.000000
10 C 2.532918 2.778539 2.803567 3.494685 0.000000
11 H 3.494677 3.785403 3.816064 4.346491 1.097037
12 H 2.803589 3.146933 2.626939 3.816096 1.098287
13 H 2.778526 2.572822 3.146922 3.785393 1.097039
14 H 2.146865 2.498217 3.069594 2.498260 2.146872
11 12 13 14
11 H 0.000000
12 H 1.773278 0.000000
13 H 1.773833 1.773276 0.000000
14 H 2.498256 3.069622 2.498196 0.000000
Stoichiometry C4H10
Framework group C1[X(C4H10)]
Deg. of freedom 36
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.000004 -0.000009 0.374977
2 6 0 0.232214 1.443811 -0.096405
3 1 0 0.240710 1.497431 -1.193343
4 1 0 -0.558429 2.112913 0.265100
5 1 0 1.192883 1.831175 0.264921
6 6 0 1.134286 -0.923002 -0.096406
7 1 0 0.989554 -1.948613 0.265077
8 1 0 1.176367 -0.957342 -1.193342
9 1 0 2.109070 -0.572686 0.264939
10 6 0 -1.366496 -0.520805 -0.096406
11 1 0 -2.182275 0.117489 0.264949
12 1 0 -1.417250 -0.540251 -1.193348
13 1 0 -1.550625 -1.540070 0.265104
14 1 0 0.000001 -0.000016 1.475384
---------------------------------------------------------------------
Rotational constants (GHZ): 7.7330983 7.7329405 4.4793678
Standard basis: 6-31G(d) (6D, 7F)
There are 80 symmetry adapted cartesian basis functions of A symmetry.
There are 80 symmetry adapted basis functions of A symmetry.
80 basis functions, 152 primitive gaussians, 80 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 134.0345586641 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 80 RedAO= T EigKep= 4.99D-03 NBF= 80
NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk"
B after Tr= 0.000000 0.000000 0.000000
Rot= 0.998992 0.000006 -0.000009 0.044887 Ang= 5.15 deg.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -158.458801980 A.U. after 9 cycles
NFock= 9 Conv=0.40D-08 -V/T= 2.0106
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000883637 -0.000005583 -0.000004146
2 6 -0.000558842 0.000687652 0.000006922
3 1 -0.000198485 -0.000273279 -0.000004037
4 1 0.000233800 -0.000019666 -0.000257239
5 1 0.000235355 -0.000025379 0.000255313
6 6 -0.000558601 -0.000342693 0.000590547
7 1 0.000234531 -0.000209630 -0.000146359
8 1 -0.000199851 0.000134328 -0.000233879
9 1 0.000233354 0.000236528 0.000109409
10 6 -0.000559826 -0.000339604 -0.000594464
11 1 0.000233569 0.000237229 -0.000102251
12 1 -0.000205353 0.000130028 0.000229571
13 1 0.000234991 -0.000208922 0.000150042
14 1 -0.000008278 -0.000001008 0.000000570
-------------------------------------------------------------------
Cartesian Forces: Max 0.000883637 RMS 0.000315960
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000439785 RMS 0.000186644
Search for a local minimum.
Step number 3 out of a maximum of 74
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3
DE= -2.24D-04 DEPred=-1.97D-04 R= 1.14D+00
TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 8.4853D-01 1.4869D-01
Trust test= 1.14D+00 RLast= 4.96D-02 DXMaxT set to 5.05D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.00237 0.00237 0.03340 0.04727
Eigenvalues --- 0.04727 0.05381 0.05382 0.05394 0.05457
Eigenvalues --- 0.05457 0.05457 0.13275 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16247 0.16785 0.16786 0.28519 0.28519
Eigenvalues --- 0.28764 0.36992 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37251
Eigenvalues --- 0.39397
RFO step: Lambda=-8.86957987D-06 EMin= 2.36822568D-03
Quartic linear search produced a step of 0.13560.
Iteration 1 RMS(Cart)= 0.00201662 RMS(Int)= 0.00000545
Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000318
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90351 -0.00044 -0.00223 0.00009 -0.00214 2.90137
R2 2.90350 -0.00044 -0.00223 0.00010 -0.00213 2.90137
R3 2.90350 -0.00044 -0.00223 0.00010 -0.00213 2.90137
R4 2.07947 0.00001 0.00098 -0.00059 0.00039 2.07985
R5 2.07545 -0.00018 0.00077 -0.00102 -0.00025 2.07520
R6 2.07311 -0.00028 0.00045 -0.00103 -0.00058 2.07252
R7 2.07310 -0.00027 0.00045 -0.00102 -0.00057 2.07253
R8 2.07310 -0.00027 0.00045 -0.00102 -0.00057 2.07253
R9 2.07545 -0.00019 0.00077 -0.00102 -0.00025 2.07520
R10 2.07311 -0.00028 0.00045 -0.00103 -0.00058 2.07252
R11 2.07310 -0.00027 0.00045 -0.00101 -0.00057 2.07253
R12 2.07546 -0.00019 0.00077 -0.00104 -0.00027 2.07519
R13 2.07310 -0.00027 0.00045 -0.00102 -0.00057 2.07253
A1 1.93778 0.00005 0.00054 0.00119 0.00172 1.93950
A2 1.93779 0.00004 0.00054 0.00116 0.00169 1.93948
A3 1.88263 -0.00005 -0.00057 -0.00122 -0.00179 1.88084
A4 1.93781 0.00004 0.00054 0.00112 0.00165 1.93946
A5 1.88261 -0.00005 -0.00057 -0.00123 -0.00180 1.88082
A6 1.88262 -0.00005 -0.00057 -0.00125 -0.00182 1.88081
A7 1.93207 0.00030 0.00152 0.00080 0.00232 1.93439
A8 1.94240 0.00019 0.00044 0.00115 0.00159 1.94399
A9 1.94240 0.00019 0.00044 0.00119 0.00163 1.94403
A10 1.88065 -0.00027 -0.00098 -0.00131 -0.00230 1.87836
A11 1.88068 -0.00027 -0.00098 -0.00136 -0.00235 1.87833
A12 1.88307 -0.00018 -0.00056 -0.00066 -0.00122 1.88185
A13 1.94241 0.00019 0.00044 0.00115 0.00159 1.94401
A14 1.93210 0.00030 0.00152 0.00077 0.00228 1.93438
A15 1.94238 0.00019 0.00043 0.00121 0.00164 1.94402
A16 1.88066 -0.00027 -0.00098 -0.00133 -0.00232 1.87834
A17 1.88308 -0.00018 -0.00055 -0.00067 -0.00123 1.88185
A18 1.88065 -0.00027 -0.00098 -0.00131 -0.00230 1.87835
A19 1.94237 0.00020 0.00043 0.00125 0.00168 1.94405
A20 1.93213 0.00029 0.00152 0.00068 0.00220 1.93433
A21 1.94239 0.00020 0.00044 0.00121 0.00164 1.94403
A22 1.88066 -0.00027 -0.00098 -0.00133 -0.00232 1.87834
A23 1.88308 -0.00019 -0.00055 -0.00069 -0.00124 1.88184
A24 1.88065 -0.00027 -0.00098 -0.00131 -0.00230 1.87835
D1 1.08249 0.00006 0.00079 0.00124 0.00202 1.08451
D2 -3.10965 0.00004 0.00084 0.00088 0.00172 -3.10792
D3 -1.00859 0.00007 0.00073 0.00163 0.00236 -1.00623
D4 -1.08223 -0.00006 -0.00067 -0.00192 -0.00259 -1.08482
D5 1.00882 -0.00007 -0.00062 -0.00227 -0.00289 1.00592
D6 3.10987 -0.00004 -0.00073 -0.00152 -0.00225 3.10762
D7 -3.14148 -0.00000 0.00006 -0.00032 -0.00026 3.14145
D8 -1.05043 -0.00001 0.00011 -0.00067 -0.00056 -1.05099
D9 1.05063 0.00002 0.00000 0.00008 0.00008 1.05071
D10 3.10967 -0.00004 -0.00077 -0.00077 -0.00155 3.10812
D11 -1.08244 -0.00006 -0.00072 -0.00118 -0.00190 -1.08433
D12 1.00861 -0.00007 -0.00067 -0.00153 -0.00219 1.00641
D13 -1.00881 0.00008 0.00069 0.00240 0.00309 -1.00572
D14 1.08227 0.00006 0.00074 0.00200 0.00274 1.08501
D15 -3.10987 0.00005 0.00079 0.00165 0.00244 -3.10743
D16 1.05044 0.00002 -0.00004 0.00078 0.00073 1.05117
D17 3.14152 -0.00000 0.00001 0.00037 0.00039 -3.14128
D18 -1.05062 -0.00001 0.00006 0.00003 0.00009 -1.05053
D19 -1.00862 0.00008 0.00072 0.00150 0.00222 -1.00640
D20 1.08245 0.00006 0.00077 0.00111 0.00188 1.08433
D21 -3.10965 0.00004 0.00083 0.00070 0.00153 -3.10812
D22 3.10986 -0.00005 -0.00074 -0.00169 -0.00243 3.10743
D23 -1.08225 -0.00006 -0.00069 -0.00209 -0.00277 -1.08502
D24 1.00883 -0.00008 -0.00063 -0.00249 -0.00312 1.00571
D25 1.05062 0.00002 -0.00001 -0.00008 -0.00009 1.05053
D26 -3.14149 -0.00000 0.00004 -0.00047 -0.00043 3.14126
D27 -1.05041 -0.00002 0.00010 -0.00088 -0.00078 -1.05119
Item Value Threshold Converged?
Maximum Force 0.000440 0.000450 YES
RMS Force 0.000187 0.000300 YES
Maximum Displacement 0.007931 0.001800 NO
RMS Displacement 0.002016 0.001200 NO
Predicted change in Energy=-7.592325D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.023571 0.675095 -0.000008
2 6 0 0.492065 -0.787021 0.000027
3 1 0 1.588644 -0.845751 -0.000123
4 1 0 0.131009 -1.322576 0.886390
5 1 0 0.130783 -1.322731 -0.886155
6 6 0 0.491938 1.406191 -1.266261
7 1 0 0.130961 2.441613 -1.286811
8 1 0 1.588509 1.435356 -1.317334
9 1 0 0.130496 0.906636 -2.173247
10 6 0 0.491928 1.406221 1.266231
11 1 0 0.130495 0.906707 2.173251
12 1 0 1.588499 1.435350 1.317275
13 1 0 0.130978 2.441654 1.286771
14 1 0 -1.077040 0.675048 -0.000006
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.535340 0.000000
3 H 2.182298 1.098151 0.000000
4 H 2.188135 1.096732 1.771431 0.000000
5 H 2.188163 1.096735 1.771418 1.772545 0.000000
6 C 1.535339 2.532522 2.806619 3.494331 2.778836
7 H 2.188146 3.494342 3.819315 4.346484 3.785606
8 H 2.182287 2.806526 2.634102 3.819280 3.149274
9 H 2.188152 2.778907 3.149527 3.785599 2.574234
10 C 1.535339 2.532506 2.806744 2.778647 3.494334
11 H 2.188180 2.778912 3.149739 2.574046 3.785546
12 H 2.182252 2.806465 2.634190 3.148984 3.819300
13 H 2.188166 3.494344 3.819413 3.785463 4.346516
14 H 1.100611 2.144699 3.068990 2.497114 2.497042
6 7 8 9 10
6 C 0.000000
7 H 1.096734 0.000000
8 H 1.098147 1.771421 0.000000
9 H 1.096731 1.772548 1.771422 0.000000
10 C 2.532493 2.778553 2.806804 3.494314 0.000000
11 H 3.494334 3.785230 3.819615 4.346498 1.096737
12 H 2.806770 3.149325 2.634609 3.819562 1.098145
13 H 2.778570 2.573582 3.149349 3.785235 1.096735
14 H 2.144683 2.497176 3.068970 2.496949 2.144675
11 12 13 14
11 H 0.000000
12 H 1.771422 0.000000
13 H 1.772543 1.771425 0.000000
14 H 2.496968 3.068939 2.497198 0.000000
Stoichiometry C4H10
Framework group C1[X(C4H10)]
Deg. of freedom 36
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.000006 0.000007 0.372615
2 6 0 -1.417249 0.359570 -0.095790
3 1 0 -1.474200 0.374179 -1.192366
4 1 0 -2.154324 -0.367863 0.265294
5 1 0 -1.718539 1.350278 0.265527
6 6 0 1.020028 1.047573 -0.095790
7 1 0 2.028722 0.812836 0.265125
8 1 0 1.060795 1.089924 -1.192363
9 1 0 0.758898 2.049553 0.265685
10 6 0 0.397223 -1.407144 -0.095790
11 1 0 -0.309999 -2.163463 0.265669
12 1 0 0.412841 -1.463764 -1.192363
13 1 0 1.395822 -1.681711 0.265098
14 1 0 0.000011 -0.000005 1.473227
---------------------------------------------------------------------
Rotational constants (GHZ): 7.7365685 7.7364094 4.4787066
Standard basis: 6-31G(d) (6D, 7F)
There are 80 symmetry adapted cartesian basis functions of A symmetry.
There are 80 symmetry adapted basis functions of A symmetry.
80 basis functions, 152 primitive gaussians, 80 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 134.0666097279 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 80 RedAO= T EigKep= 4.98D-03 NBF= 80
NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.737864 -0.000028 -0.000005 -0.674950 Ang= -84.90 deg.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -158.458811098 A.U. after 8 cycles
NFock= 8 Conv=0.15D-08 -V/T= 2.0105
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000222655 0.000016710 0.000008004
2 6 0.000063446 -0.000010383 -0.000004277
3 1 -0.000019689 -0.000015167 0.000000554
4 1 0.000009512 0.000035333 -0.000026980
5 1 0.000007949 0.000041392 0.000028499
6 6 0.000066788 0.000002193 -0.000004097
7 1 0.000007303 -0.000044975 0.000017276
8 1 -0.000014614 0.000008097 -0.000012274
9 1 0.000009830 0.000002632 0.000044813
10 6 0.000072470 0.000000220 0.000010429
11 1 0.000011053 0.000001552 -0.000053484
12 1 -0.000017007 0.000010391 0.000015070
13 1 0.000007441 -0.000046949 -0.000022606
14 1 0.000018173 -0.000001045 -0.000000926
-------------------------------------------------------------------
Cartesian Forces: Max 0.000222655 RMS 0.000043865
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.000048678 RMS 0.000023294
Search for a local minimum.
Step number 4 out of a maximum of 74
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swapping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -9.12D-06 DEPred=-7.59D-06 R= 1.20D+00
TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 8.4853D-01 4.2937D-02
Trust test= 1.20D+00 RLast= 1.43D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00237 0.00237 0.00237 0.03660 0.04734
Eigenvalues --- 0.04735 0.05362 0.05363 0.05404 0.05437
Eigenvalues --- 0.05437 0.05437 0.12773 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002
Eigenvalues --- 0.16536 0.16833 0.16836 0.28519 0.28519
Eigenvalues --- 0.28870 0.36399 0.37159 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234
Eigenvalues --- 0.37280
En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3
RFO step: Lambda=-2.89308793D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.86792 0.13208
Iteration 1 RMS(Cart)= 0.00040611 RMS(Int)= 0.00000020
Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000017
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90137 -0.00003 0.00028 -0.00032 -0.00004 2.90134
R2 2.90137 -0.00003 0.00028 -0.00033 -0.00004 2.90133
R3 2.90137 -0.00004 0.00028 -0.00034 -0.00006 2.90131
R4 2.07985 -0.00002 -0.00005 0.00000 -0.00005 2.07981
R5 2.07520 -0.00002 0.00003 -0.00008 -0.00005 2.07515
R6 2.07252 -0.00004 0.00008 -0.00018 -0.00010 2.07242
R7 2.07253 -0.00005 0.00008 -0.00019 -0.00011 2.07242
R8 2.07253 -0.00005 0.00008 -0.00019 -0.00011 2.07242
R9 2.07520 -0.00001 0.00003 -0.00007 -0.00004 2.07516
R10 2.07252 -0.00004 0.00008 -0.00018 -0.00010 2.07242
R11 2.07253 -0.00005 0.00007 -0.00019 -0.00012 2.07241
R12 2.07519 -0.00002 0.00004 -0.00008 -0.00005 2.07515
R13 2.07253 -0.00005 0.00008 -0.00019 -0.00011 2.07241
A1 1.93950 -0.00002 -0.00023 -0.00014 -0.00036 1.93913
A2 1.93948 -0.00001 -0.00022 -0.00010 -0.00032 1.93915
A3 1.88084 0.00001 0.00024 0.00007 0.00031 1.88115
A4 1.93946 -0.00001 -0.00022 -0.00007 -0.00029 1.93917
A5 1.88082 0.00001 0.00024 0.00012 0.00036 1.88118
A6 1.88081 0.00001 0.00024 0.00014 0.00038 1.88118
A7 1.93439 0.00003 -0.00031 0.00050 0.00020 1.93458
A8 1.94399 -0.00002 -0.00021 0.00009 -0.00012 1.94387
A9 1.94403 -0.00003 -0.00022 0.00004 -0.00017 1.94386
A10 1.87836 -0.00000 0.00030 -0.00030 0.00001 1.87836
A11 1.87833 0.00000 0.00031 -0.00029 0.00002 1.87835
A12 1.88185 0.00002 0.00016 -0.00008 0.00008 1.88193
A13 1.94401 -0.00003 -0.00021 0.00007 -0.00014 1.94387
A14 1.93438 0.00003 -0.00030 0.00050 0.00020 1.93458
A15 1.94402 -0.00003 -0.00022 0.00006 -0.00016 1.94386
A16 1.87834 0.00000 0.00031 -0.00028 0.00003 1.87837
A17 1.88185 0.00002 0.00016 -0.00009 0.00007 1.88192
A18 1.87835 -0.00000 0.00030 -0.00030 0.00001 1.87836
A19 1.94405 -0.00003 -0.00022 0.00003 -0.00019 1.94386
A20 1.93433 0.00004 -0.00029 0.00054 0.00025 1.93458
A21 1.94403 -0.00003 -0.00022 0.00002 -0.00019 1.94384
A22 1.87834 -0.00000 0.00031 -0.00028 0.00002 1.87836
A23 1.88184 0.00003 0.00016 -0.00007 0.00010 1.88193
A24 1.87835 -0.00000 0.00030 -0.00028 0.00002 1.87837
D1 1.08451 -0.00002 -0.00027 -0.00016 -0.00043 1.08408
D2 -3.10792 -0.00001 -0.00023 -0.00014 -0.00037 -3.10829
D3 -1.00623 -0.00002 -0.00031 -0.00016 -0.00047 -1.00670
D4 -1.08482 0.00002 0.00034 0.00011 0.00045 -1.08438
D5 1.00592 0.00002 0.00038 0.00013 0.00051 1.00643
D6 3.10762 0.00001 0.00030 0.00011 0.00041 3.10803
D7 3.14145 -0.00000 0.00003 -0.00005 -0.00001 3.14144
D8 -1.05099 0.00000 0.00007 -0.00003 0.00005 -1.05094
D9 1.05071 -0.00000 -0.00001 -0.00004 -0.00005 1.05065
D10 3.10812 0.00001 0.00020 -0.00043 -0.00023 3.10789
D11 -1.08433 0.00002 0.00025 -0.00040 -0.00015 -1.08449
D12 1.00641 0.00002 0.00029 -0.00040 -0.00011 1.00630
D13 -1.00572 -0.00002 -0.00041 -0.00072 -0.00112 -1.00685
D14 1.08501 -0.00002 -0.00036 -0.00069 -0.00105 1.08396
D15 -3.10743 -0.00002 -0.00032 -0.00069 -0.00101 -3.10844
D16 1.05117 -0.00000 -0.00010 -0.00051 -0.00061 1.05056
D17 -3.14128 0.00000 -0.00005 -0.00049 -0.00054 3.14137
D18 -1.05053 0.00000 -0.00001 -0.00049 -0.00050 -1.05103
D19 -1.00640 -0.00002 -0.00029 0.00031 0.00002 -1.00638
D20 1.08433 -0.00002 -0.00025 0.00034 0.00009 1.08442
D21 -3.10812 -0.00001 -0.00020 0.00036 0.00016 -3.10796
D22 3.10743 0.00002 0.00032 0.00062 0.00094 3.10837
D23 -1.08502 0.00002 0.00037 0.00064 0.00101 -1.08402
D24 1.00571 0.00003 0.00041 0.00067 0.00108 1.00679
D25 1.05053 -0.00000 0.00001 0.00043 0.00044 1.05097
D26 3.14126 -0.00000 0.00006 0.00045 0.00051 -3.14142
D27 -1.05119 0.00000 0.00010 0.00047 0.00058 -1.05062
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.001184 0.001800 YES
RMS Displacement 0.000406 0.001200 YES
Predicted change in Energy=-1.446119D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5353 -DE/DX = 0.0 !
! R2 R(1,6) 1.5353 -DE/DX = 0.0 !
! R3 R(1,10) 1.5353 -DE/DX = 0.0 !
! R4 R(1,14) 1.1006 -DE/DX = 0.0 !
! R5 R(2,3) 1.0982 -DE/DX = 0.0 !
! R6 R(2,4) 1.0967 -DE/DX = 0.0 !
! R7 R(2,5) 1.0967 -DE/DX = 0.0 !
! R8 R(6,7) 1.0967 -DE/DX = 0.0 !
! R9 R(6,8) 1.0981 -DE/DX = 0.0 !
! R10 R(6,9) 1.0967 -DE/DX = 0.0 !
! R11 R(10,11) 1.0967 -DE/DX = 0.0 !
! R12 R(10,12) 1.0981 -DE/DX = 0.0 !
! R13 R(10,13) 1.0967 -DE/DX = 0.0 !
! A1 A(2,1,6) 111.1249 -DE/DX = 0.0 !
! A2 A(2,1,10) 111.1239 -DE/DX = 0.0 !
! A3 A(2,1,14) 107.7641 -DE/DX = 0.0 !
! A4 A(6,1,10) 111.1231 -DE/DX = 0.0 !
! A5 A(6,1,14) 107.763 -DE/DX = 0.0 !
! A6 A(10,1,14) 107.7623 -DE/DX = 0.0 !
! A7 A(1,2,3) 110.8322 -DE/DX = 0.0 !
! A8 A(1,2,4) 111.3825 -DE/DX = 0.0 !
! A9 A(1,2,5) 111.3846 -DE/DX = 0.0 !
! A10 A(3,2,4) 107.6219 -DE/DX = 0.0 !
! A11 A(3,2,5) 107.6205 -DE/DX = 0.0 !
! A12 A(4,2,5) 107.8218 -DE/DX = 0.0 !
! A13 A(1,6,7) 111.3833 -DE/DX = 0.0 !
! A14 A(1,6,8) 110.8316 -DE/DX = 0.0 !
! A15 A(1,6,9) 111.384 -DE/DX = 0.0 !
! A16 A(7,6,8) 107.6211 -DE/DX = 0.0 !
! A17 A(7,6,9) 107.8222 -DE/DX = 0.0 !
! A18 A(8,6,9) 107.6214 -DE/DX = 0.0 !
! A19 A(1,10,11) 111.3859 -DE/DX = 0.0 !
! A20 A(1,10,12) 110.829 -DE/DX = 0.0 !
! A21 A(1,10,13) 111.3849 -DE/DX = 0.0 !
! A22 A(11,10,12) 107.6211 -DE/DX = 0.0 !
! A23 A(11,10,13) 107.8212 -DE/DX = 0.0 !
! A24 A(12,10,13) 107.6215 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 62.138 -DE/DX = 0.0 !
! D2 D(6,1,2,4) -178.0709 -DE/DX = 0.0 !
! D3 D(6,1,2,5) -57.6528 -DE/DX = 0.0 !
! D4 D(10,1,2,3) -62.1559 -DE/DX = 0.0 !
! D5 D(10,1,2,4) 57.6352 -DE/DX = 0.0 !
! D6 D(10,1,2,5) 178.0534 -DE/DX = 0.0 !
! D7 D(14,1,2,3) 179.9917 -DE/DX = 0.0 !
! D8 D(14,1,2,4) -60.2172 -DE/DX = 0.0 !
! D9 D(14,1,2,5) 60.201 -DE/DX = 0.0 !
! D10 D(2,1,6,7) 178.082 -DE/DX = 0.0 !
! D11 D(2,1,6,8) -62.1278 -DE/DX = 0.0 !
! D12 D(2,1,6,9) 57.6633 -DE/DX = 0.0 !
! D13 D(10,1,6,7) -57.6237 -DE/DX = 0.0 !
! D14 D(10,1,6,8) 62.1665 -DE/DX = 0.0 !
! D15 D(10,1,6,9) -178.0424 -DE/DX = 0.0 !
! D16 D(14,1,6,7) 60.2275 -DE/DX = 0.0 !
! D17 D(14,1,6,8) 180.0178 -DE/DX = 0.0 !
! D18 D(14,1,6,9) -60.1912 -DE/DX = 0.0 !
! D19 D(2,1,10,11) -57.6625 -DE/DX = 0.0 !
! D20 D(2,1,10,12) 62.1276 -DE/DX = 0.0 !
! D21 D(2,1,10,13) -178.0824 -DE/DX = 0.0 !
! D22 D(6,1,10,11) 178.0426 -DE/DX = 0.0 !
! D23 D(6,1,10,12) -62.1673 -DE/DX = 0.0 !
! D24 D(6,1,10,13) 57.6227 -DE/DX = 0.0 !
! D25 D(14,1,10,11) 60.191 -DE/DX = 0.0 !
! D26 D(14,1,10,12) -180.0189 -DE/DX = 0.0 !
! D27 D(14,1,10,13) -60.2289 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.023571 0.675095 -0.000008
2 6 0 0.492065 -0.787021 0.000027
3 1 0 1.588644 -0.845751 -0.000123
4 1 0 0.131009 -1.322576 0.886390
5 1 0 0.130783 -1.322731 -0.886155
6 6 0 0.491938 1.406191 -1.266261
7 1 0 0.130961 2.441613 -1.286811
8 1 0 1.588509 1.435356 -1.317334
9 1 0 0.130496 0.906636 -2.173247
10 6 0 0.491928 1.406221 1.266231
11 1 0 0.130495 0.906707 2.173251
12 1 0 1.588499 1.435350 1.317275
13 1 0 0.130978 2.441654 1.286771
14 1 0 -1.077040 0.675048 -0.000006
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.535340 0.000000
3 H 2.182298 1.098151 0.000000
4 H 2.188135 1.096732 1.771431 0.000000
5 H 2.188163 1.096735 1.771418 1.772545 0.000000
6 C 1.535339 2.532522 2.806619 3.494331 2.778836
7 H 2.188146 3.494342 3.819315 4.346484 3.785606
8 H 2.182287 2.806526 2.634102 3.819280 3.149274
9 H 2.188152 2.778907 3.149527 3.785599 2.574234
10 C 1.535339 2.532506 2.806744 2.778647 3.494334
11 H 2.188180 2.778912 3.149739 2.574046 3.785546
12 H 2.182252 2.806465 2.634190 3.148984 3.819300
13 H 2.188166 3.494344 3.819413 3.785463 4.346516
14 H 1.100611 2.144699 3.068990 2.497114 2.497042
6 7 8 9 10
6 C 0.000000
7 H 1.096734 0.000000
8 H 1.098147 1.771421 0.000000
9 H 1.096731 1.772548 1.771422 0.000000
10 C 2.532493 2.778553 2.806804 3.494314 0.000000
11 H 3.494334 3.785230 3.819615 4.346498 1.096737
12 H 2.806770 3.149325 2.634609 3.819562 1.098145
13 H 2.778570 2.573582 3.149349 3.785235 1.096735
14 H 2.144683 2.497176 3.068970 2.496949 2.144675
11 12 13 14
11 H 0.000000
12 H 1.771422 0.000000
13 H 1.772543 1.771425 0.000000
14 H 2.496968 3.068939 2.497198 0.000000
Stoichiometry C4H10
Framework group C1[X(C4H10)]
Deg. of freedom 36
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.000006 0.000007 0.372615
2 6 0 -1.417249 0.359570 -0.095790
3 1 0 -1.474200 0.374179 -1.192366
4 1 0 -2.154324 -0.367863 0.265294
5 1 0 -1.718539 1.350278 0.265527
6 6 0 1.020028 1.047573 -0.095790
7 1 0 2.028722 0.812836 0.265125
8 1 0 1.060795 1.089924 -1.192363
9 1 0 0.758898 2.049553 0.265685
10 6 0 0.397223 -1.407144 -0.095790
11 1 0 -0.309999 -2.163463 0.265669
12 1 0 0.412841 -1.463764 -1.192363
13 1 0 1.395822 -1.681711 0.265098
14 1 0 0.000011 -0.000005 1.473227
---------------------------------------------------------------------
Rotational constants (GHZ): 7.7365685 7.7364094 4.4787066
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.18497 -10.16857 -10.16857 -10.16855 -0.79478
Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.55475 -0.45677 -0.42486
Alpha occ. eigenvalues -- -0.42485 -0.37863 -0.37862 -0.35892 -0.32243
Alpha occ. eigenvalues -- -0.32243 -0.31758
Alpha virt. eigenvalues -- 0.08600 0.13721 0.15435 0.15435 0.15852
Alpha virt. eigenvalues -- 0.15852 0.17603 0.19674 0.19675 0.22648
Alpha virt. eigenvalues -- 0.22755 0.26000 0.26002 0.51325 0.51327
Alpha virt. eigenvalues -- 0.52233 0.53929 0.53930 0.64099 0.71801
Alpha virt. eigenvalues -- 0.72218 0.72219 0.73941 0.73945 0.86934
Alpha virt. eigenvalues -- 0.87754 0.89684 0.89685 0.89911 0.91743
Alpha virt. eigenvalues -- 0.94039 0.94040 0.96699 0.98772 0.98773
Alpha virt. eigenvalues -- 1.01565 1.42739 1.42748 1.44730 1.44737
Alpha virt. eigenvalues -- 1.64948 1.73163 1.79331 1.79331 1.95135
Alpha virt. eigenvalues -- 1.95141 2.00961 2.08375 2.08378 2.13565
Alpha virt. eigenvalues -- 2.24075 2.24649 2.24650 2.27053 2.48402
Alpha virt. eigenvalues -- 2.50878 2.50879 2.70220 2.70221 4.14839
Alpha virt. eigenvalues -- 4.29036 4.29036 4.55713
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.795455 0.388120 -0.034626 -0.029764 -0.029759 0.388120
2 C 0.388120 5.098567 0.371951 0.370453 0.370454 -0.054184
3 H -0.034626 0.371951 0.584930 -0.031826 -0.031828 -0.005662
4 H -0.029764 0.370453 -0.031826 0.581425 -0.030534 0.005214
5 H -0.029759 0.370454 -0.031828 -0.030534 0.581423 -0.003694
6 C 0.388120 -0.054184 -0.005662 0.005214 -0.003694 5.098572
7 H -0.029762 0.005214 -0.000043 -0.000186 -0.000045 0.370454
8 H -0.034631 -0.005662 0.005030 -0.000043 -0.000241 0.371954
9 H -0.029758 -0.003692 -0.000241 -0.000045 0.004007 0.370453
10 C 0.388122 -0.054180 -0.005659 -0.003697 0.005213 -0.054188
11 H -0.029755 -0.003694 -0.000241 0.004009 -0.000045 0.005214
12 H -0.034636 -0.005662 0.005029 -0.000241 -0.000043 -0.005655
13 H -0.029762 0.005213 -0.000043 -0.000045 -0.000186 -0.003701
14 H 0.383643 -0.047558 0.005921 -0.003429 -0.003432 -0.047559
7 8 9 10 11 12
1 C -0.029762 -0.034631 -0.029758 0.388122 -0.029755 -0.034636
2 C 0.005214 -0.005662 -0.003692 -0.054180 -0.003694 -0.005662
3 H -0.000043 0.005030 -0.000241 -0.005659 -0.000241 0.005029
4 H -0.000186 -0.000043 -0.000045 -0.003697 0.004009 -0.000241
5 H -0.000045 -0.000241 0.004007 0.005213 -0.000045 -0.000043
6 C 0.370454 0.371954 0.370453 -0.054188 0.005214 -0.005655
7 H 0.581425 -0.031827 -0.030533 -0.003701 -0.000045 -0.000241
8 H -0.031827 0.584934 -0.031827 -0.005654 -0.000043 0.005025
9 H -0.030533 -0.031827 0.581423 0.005214 -0.000186 -0.000043
10 C -0.003701 -0.005654 0.005214 5.098561 0.370452 0.371954
11 H -0.000045 -0.000043 -0.000186 0.370452 0.581427 -0.031827
12 H -0.000241 0.005025 -0.000043 0.371954 -0.031827 0.584940
13 H 0.004013 -0.000240 -0.000045 0.370453 -0.030536 -0.031827
14 H -0.003427 0.005921 -0.003434 -0.047560 -0.003434 0.005922
13 14
1 C -0.029762 0.383643
2 C 0.005213 -0.047558
3 H -0.000043 0.005921
4 H -0.000045 -0.003429
5 H -0.000186 -0.003432
6 C -0.003701 -0.047559
7 H 0.004013 -0.003427
8 H -0.000240 0.005921
9 H -0.000045 -0.003434
10 C 0.370453 -0.047560
11 H -0.030536 -0.003434
12 H -0.031827 0.005922
13 H 0.581430 -0.003427
14 H -0.003427 0.638985
Mulliken charges:
1
1 C -0.061009
2 C -0.435341
3 H 0.137306
4 H 0.138709
5 H 0.138708
6 C -0.435339
7 H 0.138705
8 H 0.137305
9 H 0.138707
10 C -0.435330
11 H 0.138704
12 H 0.137304
13 H 0.138703
14 H 0.122867
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.061858
2 C -0.020618
6 C -0.020621
10 C -0.020619
Electronic spatial extent (au): <R**2>= 355.7159
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= 0.0000 Z= 0.0854 Tot= 0.0854
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -28.4610 YY= -28.4610 ZZ= -27.9691
XY= -0.0000 XZ= 0.0000 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1640 YY= -0.1640 ZZ= 0.3280
XY= -0.0000 XZ= 0.0000 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.2145 YYY= 1.1203 ZZZ= -0.8536 XYY= -1.2140
XXY= -1.1206 XXZ= 1.0945 XZZ= -0.0007 YZZ= 0.0005
YYZ= 1.0952 XYZ= 0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -212.7456 YYYY= -212.7425 ZZZZ= -63.2394 XXXY= -0.0015
XXXZ= 0.5441 YYYX= 0.0008 YYYZ= 0.5029 ZZZX= 0.0006
ZZZY= -0.0005 XXYY= -70.9151 XXZZ= -46.8928 YYZZ= -46.8899
XXYZ= -0.5027 YYXZ= -0.5450 ZZXY= 0.0004
N-N= 1.340666097279D+02 E-N=-6.334939138466D+02 KE= 1.568047228202D+02
1\1\GINC-SHAS0451\FOpt\RB3LYP\6-31G(d)\C4H10\YANFEI@COLOSTATE.EDU\03-J
un-2019\0\\#b3lyp/6-31g(d) opt freq=noraman\\step 2 (attempt 1) cycle
1\\0,1\C,0.0235711251,0.6750948972,-0.0000082095\C,0.492064554,-0.7870
211516,0.0000266641\H,1.5886435568,-0.8457505061,-0.000122878\H,0.1310
086378,-1.322576161,0.8863898265\H,0.1307830705,-1.3227309415,-0.88615
5277\C,0.4919381204,1.4061911401,-1.2662614053\H,0.1309605116,2.441613
325,-1.2868110908\H,1.5885091975,1.4353561524,-1.3173337443\H,0.130496
0415,0.9066357157,-2.1732469239\C,0.4919277628,1.4062211241,1.26623112
11\H,0.1304949827,0.906706807,2.1732509123\H,1.5884991132,1.4353503263
,1.3172752479\H,0.1309778756,2.4416539538,1.286771324\H,-1.0770401094,
0.6750476886,-0.0000056524\\Version=ES64L-G16RevB.01\State=1-A\HF=-158
.4588111\RMSD=1.473e-09\RMSF=4.387e-05\Dipole=-0.0335838,-0.0000148,-0
.0000108\Quadrupole=0.2438338,-0.1219039,-0.1219299,-0.0000083,-0.0000
471,0.0000352\PG=C01 [X(C4H10)]\\@
TWO ROADS DIVERGED IN A WOOD, AND I--
I TOOK THE ONE LESS TRAVELED BY,
AND THAT HAS MADE ALL THE DIFFERENCE.
-- ROBERT FROST
Job cpu time: 0 days 0 hours 5 minutes 17.3 seconds.
Elapsed time: 0 days 0 hours 0 minutes 14.7 seconds.
File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Mon Jun 3 14:28:01 2019.
Link1: Proceeding to internal job step number 2.
--------------------------------------------------------------------
#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq
--------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1/1,3;
2/12=2,40=1/2;
3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3;
4/5=101/1;
5/5=2,38=6,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
Structure from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk"
--------------------------
step 2 (attempt 1) cycle 1
--------------------------
Charge = 0 Multiplicity = 1
Redundant internal coordinates found in file. (old form).
C,0,0.0235711251,0.6750948972,-0.0000082095
C,0,0.492064554,-0.7870211516,0.0000266641
H,0,1.5886435568,-0.8457505061,-0.000122878
H,0,0.1310086378,-1.322576161,0.8863898265
H,0,0.1307830705,-1.3227309415,-0.886155277
C,0,0.4919381204,1.4061911401,-1.2662614053
H,0,0.1309605116,2.441613325,-1.2868110908
H,0,1.5885091975,1.4353561524,-1.3173337443
H,0,0.1304960415,0.9066357157,-2.1732469239
C,0,0.4919277628,1.4062211241,1.2662311211
H,0,0.1304949827,0.906706807,2.1732509123
H,0,1.5884991132,1.4353503263,1.3172752479
H,0,0.1309778756,2.4416539538,1.286771324
H,0,-1.0770401094,0.6750476886,-0.0000056524
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5353 calculate D2E/DX2 analytically !
! R2 R(1,6) 1.5353 calculate D2E/DX2 analytically !
! R3 R(1,10) 1.5353 calculate D2E/DX2 analytically !
! R4 R(1,14) 1.1006 calculate D2E/DX2 analytically !
! R5 R(2,3) 1.0982 calculate D2E/DX2 analytically !
! R6 R(2,4) 1.0967 calculate D2E/DX2 analytically !
! R7 R(2,5) 1.0967 calculate D2E/DX2 analytically !
! R8 R(6,7) 1.0967 calculate D2E/DX2 analytically !
! R9 R(6,8) 1.0981 calculate D2E/DX2 analytically !
! R10 R(6,9) 1.0967 calculate D2E/DX2 analytically !
! R11 R(10,11) 1.0967 calculate D2E/DX2 analytically !
! R12 R(10,12) 1.0981 calculate D2E/DX2 analytically !
! R13 R(10,13) 1.0967 calculate D2E/DX2 analytically !
! A1 A(2,1,6) 111.1249 calculate D2E/DX2 analytically !
! A2 A(2,1,10) 111.1239 calculate D2E/DX2 analytically !
! A3 A(2,1,14) 107.7641 calculate D2E/DX2 analytically !
! A4 A(6,1,10) 111.1231 calculate D2E/DX2 analytically !
! A5 A(6,1,14) 107.763 calculate D2E/DX2 analytically !
! A6 A(10,1,14) 107.7623 calculate D2E/DX2 analytically !
! A7 A(1,2,3) 110.8322 calculate D2E/DX2 analytically !
! A8 A(1,2,4) 111.3825 calculate D2E/DX2 analytically !
! A9 A(1,2,5) 111.3846 calculate D2E/DX2 analytically !
! A10 A(3,2,4) 107.6219 calculate D2E/DX2 analytically !
! A11 A(3,2,5) 107.6205 calculate D2E/DX2 analytically !
! A12 A(4,2,5) 107.8218 calculate D2E/DX2 analytically !
! A13 A(1,6,7) 111.3833 calculate D2E/DX2 analytically !
! A14 A(1,6,8) 110.8316 calculate D2E/DX2 analytically !
! A15 A(1,6,9) 111.384 calculate D2E/DX2 analytically !
! A16 A(7,6,8) 107.6211 calculate D2E/DX2 analytically !
! A17 A(7,6,9) 107.8222 calculate D2E/DX2 analytically !
! A18 A(8,6,9) 107.6214 calculate D2E/DX2 analytically !
! A19 A(1,10,11) 111.3859 calculate D2E/DX2 analytically !
! A20 A(1,10,12) 110.829 calculate D2E/DX2 analytically !
! A21 A(1,10,13) 111.3849 calculate D2E/DX2 analytically !
! A22 A(11,10,12) 107.6211 calculate D2E/DX2 analytically !
! A23 A(11,10,13) 107.8212 calculate D2E/DX2 analytically !
! A24 A(12,10,13) 107.6215 calculate D2E/DX2 analytically !
! D1 D(6,1,2,3) 62.138 calculate D2E/DX2 analytically !
! D2 D(6,1,2,4) -178.0709 calculate D2E/DX2 analytically !
! D3 D(6,1,2,5) -57.6528 calculate D2E/DX2 analytically !
! D4 D(10,1,2,3) -62.1559 calculate D2E/DX2 analytically !
! D5 D(10,1,2,4) 57.6352 calculate D2E/DX2 analytically !
! D6 D(10,1,2,5) 178.0534 calculate D2E/DX2 analytically !
! D7 D(14,1,2,3) 179.9917 calculate D2E/DX2 analytically !
! D8 D(14,1,2,4) -60.2172 calculate D2E/DX2 analytically !
! D9 D(14,1,2,5) 60.201 calculate D2E/DX2 analytically !
! D10 D(2,1,6,7) 178.082 calculate D2E/DX2 analytically !
! D11 D(2,1,6,8) -62.1278 calculate D2E/DX2 analytically !
! D12 D(2,1,6,9) 57.6633 calculate D2E/DX2 analytically !
! D13 D(10,1,6,7) -57.6237 calculate D2E/DX2 analytically !
! D14 D(10,1,6,8) 62.1665 calculate D2E/DX2 analytically !
! D15 D(10,1,6,9) -178.0424 calculate D2E/DX2 analytically !
! D16 D(14,1,6,7) 60.2275 calculate D2E/DX2 analytically !
! D17 D(14,1,6,8) -179.9822 calculate D2E/DX2 analytically !
! D18 D(14,1,6,9) -60.1912 calculate D2E/DX2 analytically !
! D19 D(2,1,10,11) -57.6625 calculate D2E/DX2 analytically !
! D20 D(2,1,10,12) 62.1276 calculate D2E/DX2 analytically !
! D21 D(2,1,10,13) -178.0824 calculate D2E/DX2 analytically !
! D22 D(6,1,10,11) 178.0426 calculate D2E/DX2 analytically !
! D23 D(6,1,10,12) -62.1673 calculate D2E/DX2 analytically !
! D24 D(6,1,10,13) 57.6227 calculate D2E/DX2 analytically !
! D25 D(14,1,10,11) 60.191 calculate D2E/DX2 analytically !
! D26 D(14,1,10,12) 179.9811 calculate D2E/DX2 analytically !
! D27 D(14,1,10,13) -60.2289 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.023571 0.675095 -0.000008
2 6 0 0.492065 -0.787021 0.000027
3 1 0 1.588644 -0.845751 -0.000123
4 1 0 0.131009 -1.322576 0.886390
5 1 0 0.130783 -1.322731 -0.886155
6 6 0 0.491938 1.406191 -1.266261
7 1 0 0.130961 2.441613 -1.286811
8 1 0 1.588509 1.435356 -1.317334
9 1 0 0.130496 0.906636 -2.173247
10 6 0 0.491928 1.406221 1.266231
11 1 0 0.130495 0.906707 2.173251
12 1 0 1.588499 1.435350 1.317275
13 1 0 0.130978 2.441654 1.286771
14 1 0 -1.077040 0.675048 -0.000006
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.535340 0.000000
3 H 2.182298 1.098151 0.000000
4 H 2.188135 1.096732 1.771431 0.000000
5 H 2.188163 1.096735 1.771418 1.772545 0.000000
6 C 1.535339 2.532522 2.806619 3.494331 2.778836
7 H 2.188146 3.494342 3.819315 4.346484 3.785606
8 H 2.182287 2.806526 2.634102 3.819280 3.149274
9 H 2.188152 2.778907 3.149527 3.785599 2.574234
10 C 1.535339 2.532506 2.806744 2.778647 3.494334
11 H 2.188180 2.778912 3.149739 2.574046 3.785546
12 H 2.182252 2.806465 2.634190 3.148984 3.819300
13 H 2.188166 3.494344 3.819413 3.785463 4.346516
14 H 1.100611 2.144699 3.068990 2.497114 2.497042
6 7 8 9 10
6 C 0.000000
7 H 1.096734 0.000000
8 H 1.098147 1.771421 0.000000
9 H 1.096731 1.772548 1.771422 0.000000
10 C 2.532493 2.778553 2.806804 3.494314 0.000000
11 H 3.494334 3.785230 3.819615 4.346498 1.096737
12 H 2.806770 3.149325 2.634609 3.819562 1.098145
13 H 2.778570 2.573582 3.149349 3.785235 1.096735
14 H 2.144683 2.497176 3.068970 2.496949 2.144675
11 12 13 14
11 H 0.000000
12 H 1.771422 0.000000
13 H 1.772543 1.771425 0.000000
14 H 2.496968 3.068939 2.497198 0.000000
Stoichiometry C4H10
Framework group C1[X(C4H10)]
Deg. of freedom 36
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.000006 0.000007 0.372615
2 6 0 -1.417249 0.359570 -0.095790
3 1 0 -1.474200 0.374179 -1.192366
4 1 0 -2.154324 -0.367863 0.265294
5 1 0 -1.718539 1.350278 0.265527
6 6 0 1.020028 1.047573 -0.095790
7 1 0 2.028722 0.812836 0.265125
8 1 0 1.060795 1.089924 -1.192363
9 1 0 0.758898 2.049553 0.265685
10 6 0 0.397223 -1.407144 -0.095790
11 1 0 -0.309999 -2.163463 0.265669
12 1 0 0.412841 -1.463764 -1.192363
13 1 0 1.395822 -1.681711 0.265098
14 1 0 0.000011 -0.000005 1.473227
---------------------------------------------------------------------
Rotational constants (GHZ): 7.7365685 7.7364094 4.4787066
Standard basis: 6-31G(d) (6D, 7F)
There are 80 symmetry adapted cartesian basis functions of A symmetry.
There are 80 symmetry adapted basis functions of A symmetry.
80 basis functions, 152 primitive gaussians, 80 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 134.0666097279 Hartrees.
NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 80 RedAO= T EigKep= 4.98D-03 NBF= 80
NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80
Initial guess from the checkpoint file: "/gpfs/summit/scratch/yanfei@colostate.edu/2467349/Gau-190417.chk"
B after Tr= 0.000000 -0.000000 -0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
SCF Done: E(RB3LYP) = -158.458811098 A.U. after 1 cycles
NFock= 1 Conv=0.81D-10 -V/T= 2.0105
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
Range of M.O.s used for correlation: 1 80
NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0
NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 15 centers at a time, making 1 passes.
Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
End of G2Drv F.D. properties file 721 does not exist.
End of G2Drv F.D. properties file 722 does not exist.
End of G2Drv F.D. properties file 788 does not exist.
IDoAtm=11111111111111
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=26923043.
There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.
42 vectors produced by pass 0 Test12= 2.38D-15 2.22D-09 XBig12= 2.52D+01 2.90D+00.
AX will form 42 AO Fock derivatives at one time.
42 vectors produced by pass 1 Test12= 2.38D-15 2.22D-09 XBig12= 5.67D-01 2.69D-01.
42 vectors produced by pass 2 Test12= 2.38D-15 2.22D-09 XBig12= 1.79D-03 1.08D-02.
42 vectors produced by pass 3 Test12= 2.38D-15 2.22D-09 XBig12= 1.64D-06 3.93D-04.
42 vectors produced by pass 4 Test12= 2.38D-15 2.22D-09 XBig12= 5.55D-10 4.02D-06.
9 vectors produced by pass 5 Test12= 2.38D-15 2.22D-09 XBig12= 3.11D-13 1.42D-07.
1 vectors produced by pass 6 Test12= 2.38D-15 2.22D-09 XBig12= 1.39D-16 3.25D-09.
InvSVY: IOpt=1 It= 1 EMax= 1.60D-14
Solved reduced A of dimension 220 with 45 vectors.
Isotropic polarizability for W= 0.000000 43.87 Bohr**3.
End of Minotr F.D. properties file 721 does not exist.
End of Minotr F.D. properties file 722 does not exist.
End of Minotr F.D. properties file 788 does not exist.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.18497 -10.16857 -10.16857 -10.16855 -0.79478
Alpha occ. eigenvalues -- -0.67633 -0.67632 -0.55475 -0.45677 -0.42486
Alpha occ. eigenvalues -- -0.42485 -0.37863 -0.37862 -0.35892 -0.32243
Alpha occ. eigenvalues -- -0.32243 -0.31758
Alpha virt. eigenvalues -- 0.08600 0.13721 0.15435 0.15435 0.15852
Alpha virt. eigenvalues -- 0.15852 0.17603 0.19674 0.19675 0.22648
Alpha virt. eigenvalues -- 0.22755 0.26000 0.26002 0.51325 0.51327
Alpha virt. eigenvalues -- 0.52233 0.53929 0.53930 0.64099 0.71801
Alpha virt. eigenvalues -- 0.72218 0.72219 0.73941 0.73945 0.86934
Alpha virt. eigenvalues -- 0.87754 0.89684 0.89685 0.89911 0.91743
Alpha virt. eigenvalues -- 0.94039 0.94040 0.96699 0.98772 0.98773
Alpha virt. eigenvalues -- 1.01565 1.42739 1.42748 1.44730 1.44737
Alpha virt. eigenvalues -- 1.64948 1.73163 1.79331 1.79331 1.95135
Alpha virt. eigenvalues -- 1.95141 2.00961 2.08375 2.08378 2.13565
Alpha virt. eigenvalues -- 2.24075 2.24649 2.24650 2.27053 2.48402
Alpha virt. eigenvalues -- 2.50878 2.50879 2.70220 2.70221 4.14839
Alpha virt. eigenvalues -- 4.29036 4.29036 4.55713
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.795455 0.388120 -0.034626 -0.029764 -0.029759 0.388120
2 C 0.388120 5.098567 0.371951 0.370453 0.370454 -0.054184
3 H -0.034626 0.371951 0.584930 -0.031826 -0.031828 -0.005662
4 H -0.029764 0.370453 -0.031826 0.581425 -0.030534 0.005214
5 H -0.029759 0.370454 -0.031828 -0.030534 0.581423 -0.003694
6 C 0.388120 -0.054184 -0.005662 0.005214 -0.003694 5.098572
7 H -0.029762 0.005214 -0.000043 -0.000186 -0.000045 0.370454
8 H -0.034631 -0.005662 0.005030 -0.000043 -0.000241 0.371954
9 H -0.029758 -0.003692 -0.000241 -0.000045 0.004007 0.370453
10 C 0.388122 -0.054180 -0.005659 -0.003697 0.005213 -0.054188
11 H -0.029755 -0.003694 -0.000241 0.004009 -0.000045 0.005214
12 H -0.034636 -0.005662 0.005029 -0.000241 -0.000043 -0.005655
13 H -0.029762 0.005213 -0.000043 -0.000045 -0.000186 -0.003701
14 H 0.383643 -0.047558 0.005921 -0.003429 -0.003432 -0.047559
7 8 9 10 11 12
1 C -0.029762 -0.034631 -0.029758 0.388122 -0.029755 -0.034636
2 C 0.005214 -0.005662 -0.003692 -0.054180 -0.003694 -0.005662
3 H -0.000043 0.005030 -0.000241 -0.005659 -0.000241 0.005029
4 H -0.000186 -0.000043 -0.000045 -0.003697 0.004009 -0.000241
5 H -0.000045 -0.000241 0.004007 0.005213 -0.000045 -0.000043
6 C 0.370454 0.371954 0.370453 -0.054188 0.005214 -0.005655
7 H 0.581425 -0.031827 -0.030533 -0.003701 -0.000045 -0.000241
8 H -0.031827 0.584934 -0.031827 -0.005654 -0.000043 0.005025
9 H -0.030533 -0.031827 0.581423 0.005214 -0.000186 -0.000043
10 C -0.003701 -0.005654 0.005214 5.098561 0.370452 0.371954
11 H -0.000045 -0.000043 -0.000186 0.370452 0.581427 -0.031827
12 H -0.000241 0.005025 -0.000043 0.371954 -0.031827 0.584940
13 H 0.004013 -0.000240 -0.000045 0.370453 -0.030536 -0.031827
14 H -0.003427 0.005921 -0.003434 -0.047560 -0.003434 0.005922
13 14
1 C -0.029762 0.383643
2 C 0.005213 -0.047558
3 H -0.000043 0.005921
4 H -0.000045 -0.003429
5 H -0.000186 -0.003432
6 C -0.003701 -0.047559
7 H 0.004013 -0.003427
8 H -0.000240 0.005921
9 H -0.000045 -0.003434
10 C 0.370453 -0.047560
11 H -0.030536 -0.003434
12 H -0.031827 0.005922
13 H 0.581430 -0.003427
14 H -0.003427 0.638985
Mulliken charges:
1
1 C -0.061009
2 C -0.435341
3 H 0.137306
4 H 0.138709
5 H 0.138708
6 C -0.435339
7 H 0.138705
8 H 0.137305
9 H 0.138707
10 C -0.435330
11 H 0.138704
12 H 0.137304
13 H 0.138703
14 H 0.122867
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.061858
2 C -0.020618
6 C -0.020621
10 C -0.020619
APT charges:
1
1 C 0.161660
2 C 0.074495
3 H -0.028848
4 H -0.035572
5 H -0.035572
6 C 0.074511
7 H -0.035571
8 H -0.028842
9 H -0.035573
10 C 0.074497
11 H -0.035577
12 H -0.028848
13 H -0.035577
14 H -0.085182
Sum of APT charges = 0.00000
APT charges with hydrogens summed into heavy atoms:
1
1 C 0.076478
2 C -0.025498
6 C -0.025475
10 C -0.025505
Electronic spatial extent (au): <R**2>= 355.7159
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= 0.0000 Z= 0.0854 Tot= 0.0854
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -28.4610 YY= -28.4610 ZZ= -27.9691
XY= -0.0000 XZ= 0.0000 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1640 YY= -0.1640 ZZ= 0.3280
XY= -0.0000 XZ= 0.0000 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.2145 YYY= 1.1203 ZZZ= -0.8536 XYY= -1.2140
XXY= -1.1206 XXZ= 1.0945 XZZ= -0.0007 YZZ= 0.0005
YYZ= 1.0952 XYZ= 0.0001
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -212.7456 YYYY= -212.7425 ZZZZ= -63.2394 XXXY= -0.0015
XXXZ= 0.5441 YYYX= 0.0008 YYYZ= 0.5029 ZZZX= 0.0006
ZZZY= -0.0005 XXYY= -70.9151 XXZZ= -46.8928 YYZZ= -46.8899
XXYZ= -0.5027 YYXZ= -0.5450 ZZXY= 0.0004
N-N= 1.340666097279D+02 E-N=-6.334939138626D+02 KE= 1.568047228216D+02
Exact polarizability: 45.418 -0.000 45.419 0.000 -0.000 40.769
Approx polarizability: 56.896 -0.000 56.896 0.000 -0.001 57.599
Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
Full mass-weighted force constant matrix:
Low frequencies --- -0.0004 0.0010 0.0012 6.3601 7.1934 16.5074
Low frequencies --- 218.1120 260.3962 261.2125
Diagonal vibrational polarizability:
0.5446897 0.5447350 0.6467713
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 218.1120 260.3961 261.2125
Red. masses -- 1.0124 1.0621 1.0624
Frc consts -- 0.0284 0.0424 0.0427
IR Inten -- 0.0000 0.0165 0.0165
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00
2 6 0.00 0.01 -0.00 -0.00 0.02 0.02 0.02 0.00 -0.04
3 1 0.09 0.34 -0.00 0.07 0.43 0.03 0.12 0.21 -0.05
4 1 0.04 -0.16 -0.28 0.04 -0.19 -0.30 0.02 -0.10 -0.25
5 1 -0.11 -0.13 0.28 -0.13 -0.15 0.38 -0.07 -0.08 0.12
6 6 0.01 -0.01 0.00 -0.01 -0.01 -0.05 -0.01 0.01 0.00
7 1 -0.05 0.16 0.28 0.00 -0.00 -0.09 0.07 -0.21 -0.39
8 1 0.25 -0.24 -0.00 -0.06 -0.05 -0.05 -0.35 0.35 0.00
9 1 -0.16 0.05 -0.28 0.00 -0.00 -0.07 0.21 -0.07 0.39
10 6 -0.01 -0.00 0.00 0.02 -0.01 0.03 -0.01 -0.02 0.04
11 1 0.17 -0.04 0.28 -0.19 0.04 -0.29 0.11 -0.02 0.27
12 1 -0.34 -0.10 0.00 0.42 0.08 0.03 -0.23 -0.13 0.05
13 1 0.12 0.12 -0.28 -0.14 -0.13 0.37 0.09 0.08 -0.13
14 1 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00
4 5 6
A A A
Frequencies -- 364.3638 364.5296 431.7108
Red. masses -- 2.0703 2.0699 1.9328
Frc consts -- 0.1619 0.1621 0.2122
IR Inten -- 0.0034 0.0035 0.2783
Atom AN X Y Z X Y Z X Y Z
1 6 -0.04 -0.11 -0.00 0.11 -0.04 -0.00 -0.00 -0.00 0.22
2 6 0.04 0.18 0.00 0.14 -0.02 -0.01 0.10 -0.03 -0.04
3 1 0.04 0.22 0.00 0.19 -0.03 -0.02 0.43 -0.11 -0.06
4 1 -0.21 0.44 0.01 0.11 -0.00 -0.04 -0.00 -0.00 -0.21
5 1 0.38 0.29 -0.00 0.15 -0.01 -0.04 -0.00 0.01 -0.21
6 6 -0.15 -0.03 -0.01 -0.08 0.16 0.01 -0.07 -0.08 -0.04
7 1 -0.10 0.13 -0.04 -0.01 0.47 0.02 0.01 -0.00 -0.21
8 1 -0.19 -0.06 -0.01 -0.08 0.20 0.01 -0.31 -0.32 -0.06
9 1 -0.29 -0.06 -0.04 -0.39 0.08 0.01 -0.00 0.01 -0.21
10 6 0.13 -0.09 0.01 -0.13 -0.12 0.01 -0.03 0.10 -0.04
11 1 0.28 -0.21 0.04 -0.35 0.09 0.02 -0.00 -0.00 -0.21
12 1 0.16 -0.12 0.01 -0.15 -0.16 0.01 -0.12 0.43 -0.06
13 1 0.18 0.12 0.03 -0.21 -0.40 0.03 0.01 -0.00 -0.21
14 1 -0.04 -0.13 -0.00 0.13 -0.04 -0.00 -0.00 -0.00 0.21
7 8 9
A A A
Frequencies -- 802.0021 934.2182 934.6318
Red. masses -- 2.8147 1.2316 1.2305
Frc consts -- 1.0667 0.6333 0.6333
IR Inten -- 0.5602 1.2896 1.2903
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.00 -0.17 -0.04 -0.04 0.00 -0.04 0.04 -0.00
2 6 0.21 -0.05 0.03 0.00 -0.04 0.04 0.03 0.02 0.08
3 1 -0.04 0.01 0.04 0.28 0.02 0.03 0.46 -0.17 0.05
4 1 0.31 -0.07 0.18 -0.24 0.10 -0.17 -0.02 -0.06 -0.17
5 1 0.31 -0.08 0.18 0.14 0.04 -0.05 -0.21 0.06 -0.23
6 6 -0.15 -0.15 0.03 0.02 0.02 -0.09 -0.03 0.03 -0.00
7 1 -0.22 -0.22 0.18 -0.11 -0.06 0.23 -0.11 -0.20 0.07
8 1 0.03 0.03 0.04 0.39 0.40 -0.06 0.08 -0.06 -0.00
9 1 -0.22 -0.23 0.18 -0.07 -0.12 0.23 0.19 0.11 -0.06
10 6 -0.06 0.20 0.03 -0.04 0.00 0.05 -0.02 -0.03 -0.08
11 1 -0.08 0.31 0.18 0.10 -0.24 -0.18 0.06 0.01 0.16
12 1 0.01 -0.04 0.04 0.01 0.30 0.03 0.18 -0.44 -0.05
13 1 -0.09 0.30 0.18 0.03 0.13 -0.06 -0.06 0.22 0.23
14 1 0.00 0.00 -0.16 0.23 0.25 0.00 0.25 -0.23 -0.00
10 11 12
A A A
Frequencies -- 967.0756 981.5497 981.8520
Red. masses -- 1.2006 1.7487 1.7497
Frc consts -- 0.6615 0.9926 0.9938
IR Inten -- 0.0000 0.0356 0.0367
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 0.00 0.00 -0.10 -0.11 0.00 -0.11 0.10 -0.00
2 6 -0.02 -0.07 0.00 0.05 -0.09 -0.00 0.14 0.01 -0.00
3 1 0.04 0.15 0.00 -0.04 0.11 0.01 -0.13 -0.02 0.02
4 1 -0.32 0.20 -0.08 -0.14 0.12 0.03 0.37 -0.12 0.22
5 1 0.38 0.02 0.08 0.42 -0.04 0.16 0.05 -0.07 0.14
6 6 -0.05 0.05 0.00 0.11 0.11 0.00 -0.06 0.06 0.00
7 1 -0.17 -0.34 0.08 0.20 0.18 -0.21 -0.17 -0.29 0.07
8 1 0.11 -0.11 -0.00 -0.10 -0.10 -0.02 0.07 -0.08 -0.00
9 1 0.34 0.18 -0.08 0.16 0.19 -0.20 0.29 0.18 -0.08
10 6 0.07 0.02 -0.00 -0.09 0.06 -0.00 -0.01 -0.14 0.00
11 1 -0.21 0.32 0.08 0.12 -0.12 0.04 0.13 -0.37 -0.21
12 1 -0.15 -0.04 -0.00 0.11 -0.05 0.01 0.02 0.13 -0.02
13 1 -0.01 -0.38 -0.08 -0.05 0.42 0.17 0.07 -0.03 -0.13
14 1 -0.00 0.00 0.00 -0.29 -0.32 0.00 -0.32 0.29 -0.00
13 14 15
A A A
Frequencies -- 1205.1466 1205.3807 1225.1456
Red. masses -- 1.7185 1.7192 1.9113
Frc consts -- 1.4705 1.4717 1.6902
IR Inten -- 2.3808 2.3793 0.2936
Atom AN X Y Z X Y Z X Y Z
1 6 0.14 0.12 0.00 -0.12 0.14 -0.00 -0.00 0.00 0.22
2 6 -0.05 -0.08 -0.04 0.02 -0.07 0.07 0.01 -0.00 -0.11
3 1 -0.12 0.21 -0.04 0.27 0.06 0.05 -0.40 0.10 -0.07
4 1 -0.27 0.17 -0.02 -0.17 0.07 -0.06 0.11 0.05 0.21
5 1 0.29 -0.01 0.07 0.23 0.02 -0.01 0.07 -0.10 0.21
6 6 -0.04 -0.03 0.08 0.08 -0.08 0.01 -0.01 -0.01 -0.11
7 1 -0.01 -0.06 -0.04 0.18 0.32 -0.05 -0.12 -0.02 0.21
8 1 -0.20 -0.23 0.07 -0.17 0.13 0.01 0.29 0.29 -0.07
9 1 -0.01 0.02 -0.05 -0.32 -0.19 0.05 -0.01 -0.12 0.21
10 6 -0.09 -0.05 -0.03 0.06 -0.03 -0.07 -0.00 0.01 -0.11
11 1 0.19 -0.29 -0.03 -0.05 0.13 0.06 0.05 0.11 0.21
12 1 0.22 -0.07 -0.03 -0.01 -0.29 -0.06 0.11 -0.39 -0.07
13 1 -0.02 0.32 0.06 -0.02 -0.18 0.02 -0.10 0.07 0.21
14 1 0.40 0.36 0.00 -0.36 0.40 -0.00 -0.00 0.00 0.22
16 17 18
A A A
Frequencies -- 1377.4418 1377.5184 1429.2564
Red. masses -- 1.3936 1.3944 1.2634
Frc consts -- 1.5579 1.5590 1.5205
IR Inten -- 4.7759 4.7846 4.3905
Atom AN X Y Z X Y Z X Y Z
1 6 -0.13 -0.10 -0.00 0.10 -0.13 -0.00 0.04 0.02 0.00
2 6 0.02 0.03 -0.04 -0.01 0.03 0.05 -0.08 0.01 -0.02
3 1 -0.05 -0.10 -0.03 0.01 -0.09 0.04 0.32 -0.03 -0.03
4 1 0.15 -0.06 0.07 -0.07 -0.02 -0.15 0.20 -0.17 0.15
5 1 0.02 -0.04 0.13 -0.17 0.03 -0.10 0.28 0.06 0.11
6 6 0.01 0.01 0.06 -0.03 0.03 0.01 -0.08 -0.08 0.03
7 1 0.12 0.11 -0.15 -0.02 -0.07 -0.06 0.12 0.37 -0.20
8 1 -0.04 -0.01 0.05 0.09 -0.10 0.01 0.34 0.32 0.04
9 1 0.08 0.11 -0.16 0.10 0.05 0.01 0.38 0.13 -0.19
10 6 0.03 0.02 -0.02 -0.02 0.01 -0.06 -0.00 -0.04 -0.01
11 1 -0.07 0.12 0.02 -0.00 0.11 0.16 -0.07 0.08 0.09
12 1 -0.12 -0.05 -0.02 0.06 -0.02 -0.05 0.02 0.16 -0.01
13 1 -0.03 -0.04 0.09 -0.05 0.17 0.13 0.03 0.14 0.03
14 1 0.69 0.52 -0.00 -0.52 0.69 0.00 -0.11 -0.07 0.00
19 20 21
A A A
Frequencies -- 1429.3724 1457.0672 1513.2501
Red. masses -- 1.2629 1.2305 1.0494
Frc consts -- 1.5202 1.5392 1.4159
IR Inten -- 4.3896 2.1725 0.0000
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.04 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00
2 6 0.08 -0.03 0.02 -0.07 0.02 -0.03 -0.01 -0.03 -0.00
3 1 -0.33 0.13 0.03 0.32 -0.08 -0.04 0.11 0.41 -0.00
4 1 -0.24 0.21 -0.13 0.22 -0.17 0.17 0.09 0.02 0.27
5 1 -0.28 -0.06 -0.16 0.27 0.04 0.17 -0.08 0.05 -0.26
6 6 -0.01 -0.03 0.01 0.05 0.06 -0.03 -0.03 0.02 -0.00
7 1 0.03 0.10 -0.01 -0.10 -0.26 0.17 0.08 0.04 -0.26
8 1 0.02 0.12 0.01 -0.23 -0.24 -0.04 0.30 -0.30 -0.00
9 1 0.06 0.02 -0.07 -0.26 -0.11 0.17 -0.04 -0.09 0.26
10 6 0.03 -0.10 -0.03 0.02 -0.07 -0.03 0.03 0.01 0.00
11 1 -0.26 0.29 0.18 -0.17 0.22 0.17 -0.01 -0.09 -0.27
12 1 -0.14 0.43 -0.04 -0.09 0.32 -0.04 -0.40 -0.12 0.00
13 1 0.07 0.37 0.20 0.04 0.27 0.17 -0.05 0.08 0.26
14 1 0.07 -0.11 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00
22 23 24
A A A
Frequencies -- 1519.3648 1519.4474 1537.6325
Red. masses -- 1.0418 1.0417 1.0581
Frc consts -- 1.4170 1.4170 1.4739
IR Inten -- 0.4029 0.4052 2.7611
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.00
2 6 -0.01 0.01 0.03 -0.01 -0.00 0.03 -0.01 -0.04 0.00
3 1 -0.20 -0.06 0.02 -0.22 0.14 0.03 0.10 0.52 0.00
4 1 0.08 -0.22 -0.27 0.16 -0.28 -0.21 0.16 -0.02 0.32
5 1 0.21 0.12 -0.13 0.24 0.20 -0.32 -0.11 0.08 -0.37
6 6 -0.01 -0.01 -0.04 0.01 -0.01 0.00 0.01 0.00 -0.01
7 1 -0.04 0.39 0.34 -0.02 -0.06 0.04 -0.03 0.06 0.15
8 1 -0.22 -0.21 -0.04 -0.07 0.11 0.00 -0.15 0.01 -0.01
9 1 0.39 -0.03 0.32 -0.03 0.03 -0.12 0.09 0.02 0.00
10 6 0.01 -0.00 0.02 0.00 0.01 -0.04 -0.03 -0.00 0.01
11 1 -0.14 0.03 -0.21 0.33 -0.16 0.27 -0.05 0.14 0.22
12 1 -0.09 -0.15 0.02 -0.13 0.25 -0.04 0.42 0.05 0.01
13 1 0.07 0.16 -0.05 -0.21 -0.29 0.34 0.09 -0.06 -0.32
14 1 0.04 0.03 0.00 0.03 -0.04 -0.00 0.05 0.08 0.00
25 26 27
A A A
Frequencies -- 1537.6643 1544.2734 3011.4714
Red. masses -- 1.0581 1.0444 1.0837
Frc consts -- 1.4741 1.4674 5.7904
IR Inten -- 2.7536 13.6837 18.3891
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 -0.02 -0.00 -0.00 -0.00 -0.03 -0.00 0.00 -0.08
2 6 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.00 0.01
3 1 0.13 0.14 -0.01 0.22 -0.05 -0.03 -0.00 0.00 -0.11
4 1 0.02 0.07 0.19 -0.14 0.26 0.23 0.02 0.03 -0.01
5 1 -0.10 -0.02 -0.04 -0.25 -0.17 0.22 0.01 -0.04 -0.01
6 6 0.02 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.01
7 1 -0.13 -0.09 0.34 -0.02 0.30 0.23 -0.04 0.01 -0.01
8 1 -0.38 0.39 0.00 -0.16 -0.16 -0.03 0.00 0.00 -0.11
9 1 0.06 0.13 -0.37 0.30 -0.01 0.23 0.01 -0.04 -0.01
10 6 0.02 0.01 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.01
11 1 -0.05 -0.08 -0.30 0.27 -0.13 0.23 0.03 0.02 -0.01
12 1 -0.34 -0.17 0.01 -0.06 0.22 -0.03 0.00 -0.00 -0.11
13 1 -0.02 0.14 0.19 -0.16 -0.25 0.22 -0.04 0.01 -0.01
14 1 -0.08 0.05 -0.00 0.00 0.00 -0.04 0.00 -0.00 0.97
28 29 30
A A A
Frequencies -- 3032.1694 3032.2129 3040.0375
Red. masses -- 1.0354 1.0354 1.0365
Frc consts -- 5.6086 5.6087 5.6440
IR Inten -- 34.5564 34.5761 13.3042
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00
2 6 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.03 0.01 -0.01
3 1 -0.01 0.00 -0.30 -0.01 0.00 -0.45 0.01 -0.00 0.37
4 1 -0.15 -0.16 0.08 -0.24 -0.25 0.13 0.20 0.21 -0.11
5 1 -0.06 0.22 0.08 -0.09 0.32 0.12 0.08 -0.28 -0.11
6 6 0.02 0.03 -0.02 -0.00 -0.00 0.00 0.02 0.02 -0.01
7 1 -0.39 0.10 -0.15 0.03 -0.01 0.01 -0.28 0.07 -0.11
8 1 -0.01 -0.01 0.54 0.00 0.00 -0.04 -0.01 -0.01 0.37
9 1 0.11 -0.39 -0.15 -0.01 0.02 0.01 0.08 -0.28 -0.11
10 6 -0.00 0.01 0.01 0.01 -0.03 -0.02 0.01 -0.03 -0.01
11 1 -0.12 -0.12 0.06 0.26 0.26 -0.14 0.20 0.21 -0.11
12 1 0.00 -0.01 -0.24 -0.00 0.01 0.48 -0.00 0.01 0.37
13 1 0.18 -0.04 0.07 -0.35 0.09 -0.13 -0.28 0.07 -0.11
14 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05
31 32 33
A A A
Frequencies -- 3094.9129 3094.9488 3103.1464
Red. masses -- 1.1016 1.1016 1.1034
Frc consts -- 6.2167 6.2168 6.2600
IR Inten -- 5.7293 5.6919 0.0057
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00
2 6 -0.01 0.01 0.04 -0.02 0.00 0.05 -0.01 -0.05 -0.00
3 1 -0.02 0.01 -0.37 -0.02 0.00 -0.47 -0.00 -0.01 0.00
4 1 0.12 0.13 -0.05 0.22 0.23 -0.10 0.27 0.27 -0.14
5 1 0.07 -0.26 -0.09 0.06 -0.24 -0.08 -0.11 0.37 0.14
6 6 -0.02 -0.02 -0.07 0.01 -0.00 0.01 -0.04 0.04 -0.00
7 1 0.34 -0.09 0.11 -0.11 0.03 -0.04 0.37 -0.09 0.14
8 1 -0.02 -0.02 0.60 0.01 0.00 -0.08 -0.01 0.01 0.00
9 1 -0.10 0.35 0.12 -0.00 0.01 0.01 0.10 -0.37 -0.14
10 6 0.01 -0.01 0.03 -0.00 0.03 -0.06 0.05 0.01 -0.00
11 1 0.06 0.06 -0.02 -0.25 -0.26 0.12 -0.26 -0.28 0.14
12 1 0.01 -0.01 -0.22 -0.01 0.03 0.56 0.01 0.00 0.00
13 1 -0.19 0.05 -0.06 0.30 -0.07 0.10 -0.37 0.10 -0.14
14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00
34 35 36
A A A
Frequencies -- 3104.6032 3107.5012 3107.5091
Red. masses -- 1.1004 1.1020 1.1020
Frc consts -- 6.2490 6.2700 6.2700
IR Inten -- 108.3789 62.3259 62.3233
Atom AN X Y Z X Y Z X Y Z
1 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00
2 6 0.02 -0.00 -0.05 -0.02 -0.07 -0.00 -0.01 -0.01 0.01
3 1 0.02 -0.01 0.42 -0.00 -0.02 0.01 -0.00 -0.00 -0.06
4 1 -0.18 -0.18 0.08 0.37 0.36 -0.19 0.10 0.10 -0.05
5 1 -0.07 0.24 0.08 -0.16 0.51 0.20 -0.01 0.04 0.02
6 6 -0.01 -0.01 -0.05 0.03 -0.04 -0.01 -0.04 0.04 -0.00
7 1 0.24 -0.06 0.08 -0.30 0.07 -0.11 0.43 -0.10 0.16
8 1 -0.02 -0.02 0.42 0.01 -0.01 0.05 -0.01 0.01 0.04
9 1 -0.07 0.24 0.08 -0.09 0.37 0.14 0.10 -0.37 -0.14
10 6 -0.01 0.02 -0.05 -0.02 -0.01 0.01 -0.07 -0.02 -0.00
11 1 -0.17 -0.18 0.08 0.16 0.17 -0.08 0.33 0.36 -0.18
12 1 -0.01 0.02 0.42 -0.00 -0.00 -0.06 -0.02 -0.00 0.02
13 1 0.25 -0.06 0.08 0.14 -0.04 0.05 0.50 -0.14 0.19
14 1 0.00 0.00 0.21 0.00 0.00 -0.00 0.00 -0.00 -0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 6 and mass 12.00000
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Atom 10 has atomic number 6 and mass 12.00000
Atom 11 has atomic number 1 and mass 1.00783
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 1 and mass 1.00783
Molecular mass: 58.07825 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 233.27412 233.27892 402.96036
X 0.99989 -0.01476 0.00000
Y 0.01476 0.99989 -0.00000
Z -0.00000 0.00000 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.37130 0.37129 0.21494
Rotational constants (GHZ): 7.73657 7.73641 4.47871
Zero-point vibrational energy 347563.8 (Joules/Mol)
83.06974 (Kcal/Mol)
Warning -- explicit consideration of 6 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 313.81 374.65 375.83 524.24 524.48
(Kelvin) 621.14 1153.90 1344.13 1344.73 1391.41
1412.23 1412.67 1733.94 1734.27 1762.71
1981.83 1981.94 2056.38 2056.55 2096.39
2177.23 2186.03 2186.15 2212.31 2212.36
2221.86 4332.84 4362.62 4362.68 4373.94
4452.89 4452.94 4464.74 4466.83 4471.00
4471.01
Zero-point correction= 0.132380 (Hartree/Particle)
Thermal correction to Energy= 0.138062
Thermal correction to Enthalpy= 0.139007
Thermal correction to Gibbs Free Energy= 0.104765
Sum of electronic and zero-point Energies= -158.326431
Sum of electronic and thermal Energies= -158.320749
Sum of electronic and thermal Enthalpies= -158.319804
Sum of electronic and thermal Free Energies= -158.354046
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 86.636 20.030 72.067
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 38.098
Rotational 0.889 2.981 24.598
Vibrational 84.858 14.068 9.370
Vibration 1 0.646 1.813 1.975
Vibration 2 0.668 1.745 1.659
Vibration 3 0.669 1.744 1.654
Vibration 4 0.738 1.546 1.103
Vibration 5 0.738 1.545 1.103
Vibration 6 0.793 1.401 0.853
Q Log10(Q) Ln(Q)
Total Bot 0.647531D-48 -48.188740 -110.958674
Total V=0 0.503275D+13 12.701806 29.246988
Vib (Bot) 0.702164D-60 -60.153562 -138.508694
Vib (Bot) 1 0.907605D+00 -0.042103 -0.096946
Vib (Bot) 2 0.745762D+00 -0.127400 -0.293348
Vib (Bot) 3 0.743132D+00 -0.128934 -0.296881
Vib (Bot) 4 0.501575D+00 -0.299664 -0.690003
Vib (Bot) 5 0.501291D+00 -0.299910 -0.690569
Vib (Bot) 6 0.403061D+00 -0.394629 -0.908668
Vib (V=0) 0.545737D+01 0.736984 1.696968
Vib (V=0) 1 0.153622D+01 0.186453 0.429323
Vib (V=0) 2 0.139787D+01 0.145465 0.334946
Vib (V=0) 3 0.139568D+01 0.144786 0.333383
Vib (V=0) 4 0.120822D+01 0.082146 0.189149
Vib (V=0) 5 0.120802D+01 0.082074 0.188983
Vib (V=0) 6 0.114223D+01 0.057753 0.132982
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.173970D+08 7.240474 16.671808
Rotational 0.530088D+05 4.724348 10.878213
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000222657 0.000016710 0.000008004
2 6 0.000063447 -0.000010384 -0.000004277
3 1 -0.000019690 -0.000015167 0.000000554
4 1 0.000009512 0.000035333 -0.000026980
5 1 0.000007949 0.000041392 0.000028498
6 6 0.000066789 0.000002194 -0.000004098
7 1 0.000007303 -0.000044975 0.000017276
8 1 -0.000014614 0.000008097 -0.000012274
9 1 0.000009830 0.000002631 0.000044813
10 6 0.000072471 0.000000220 0.000010430
11 1 0.000011053 0.000001551 -0.000053484
12 1 -0.000017008 0.000010391 0.000015070
13 1 0.000007441 -0.000046949 -0.000022607
14 1 0.000018174 -0.000001045 -0.000000926
-------------------------------------------------------------------
Cartesian Forces: Max 0.000222657 RMS 0.000043866
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000048678 RMS 0.000023294
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
ITU= 0
Eigenvalues --- 0.00223 0.00307 0.00309 0.03475 0.04277
Eigenvalues --- 0.04279 0.04710 0.04812 0.04813 0.04821
Eigenvalues --- 0.04842 0.04842 0.12031 0.12041 0.12392
Eigenvalues --- 0.12395 0.13009 0.14095 0.14885 0.14889
Eigenvalues --- 0.15559 0.18824 0.18831 0.28334 0.28350
Eigenvalues --- 0.30092 0.32763 0.33238 0.33241 0.33361
Eigenvalues --- 0.33488 0.33649 0.33650 0.34352 0.34353
Eigenvalues --- 0.34572
Angle between quadratic step and forces= 58.32 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00036159 RMS(Int)= 0.00000010
Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.90137 -0.00003 0.00000 -0.00002 -0.00002 2.90136
R2 2.90137 -0.00003 0.00000 -0.00004 -0.00004 2.90133
R3 2.90137 -0.00004 0.00000 -0.00006 -0.00006 2.90131
R4 2.07985 -0.00002 0.00000 -0.00011 -0.00011 2.07974
R5 2.07520 -0.00002 0.00000 -0.00008 -0.00008 2.07513
R6 2.07252 -0.00004 0.00000 -0.00011 -0.00011 2.07241
R7 2.07253 -0.00005 0.00000 -0.00013 -0.00013 2.07240
R8 2.07253 -0.00005 0.00000 -0.00012 -0.00012 2.07241
R9 2.07520 -0.00001 0.00000 -0.00007 -0.00007 2.07513
R10 2.07252 -0.00004 0.00000 -0.00011 -0.00011 2.07241
R11 2.07253 -0.00005 0.00000 -0.00013 -0.00013 2.07240
R12 2.07519 -0.00002 0.00000 -0.00007 -0.00007 2.07512
R13 2.07253 -0.00005 0.00000 -0.00013 -0.00013 2.07240
A1 1.93950 -0.00002 0.00000 -0.00037 -0.00037 1.93913
A2 1.93948 -0.00001 0.00000 -0.00030 -0.00030 1.93918
A3 1.88084 0.00001 0.00000 0.00031 0.00031 1.88114
A4 1.93946 -0.00001 0.00000 -0.00028 -0.00028 1.93918
A5 1.88082 0.00001 0.00000 0.00035 0.00035 1.88117
A6 1.88081 0.00001 0.00000 0.00035 0.00035 1.88116
A7 1.93439 0.00003 0.00000 0.00013 0.00013 1.93452
A8 1.94399 -0.00002 0.00000 -0.00011 -0.00011 1.94389
A9 1.94403 -0.00003 0.00000 -0.00017 -0.00017 1.94386
A10 1.87836 -0.00000 0.00000 0.00002 0.00002 1.87838
A11 1.87833 0.00000 0.00000 0.00004 0.00004 1.87837
A12 1.88185 0.00002 0.00000 0.00009 0.00009 1.88194
A13 1.94401 -0.00003 0.00000 -0.00012 -0.00012 1.94389
A14 1.93438 0.00003 0.00000 0.00012 0.00012 1.93450
A15 1.94402 -0.00003 0.00000 -0.00015 -0.00015 1.94387
A16 1.87834 0.00000 0.00000 0.00004 0.00004 1.87839
A17 1.88185 0.00002 0.00000 0.00008 0.00008 1.88193
A18 1.87835 -0.00000 0.00000 0.00003 0.00003 1.87838
A19 1.94405 -0.00003 0.00000 -0.00019 -0.00019 1.94386
A20 1.93433 0.00004 0.00000 0.00018 0.00018 1.93452
A21 1.94403 -0.00003 0.00000 -0.00018 -0.00018 1.94385
A22 1.87834 -0.00000 0.00000 0.00005 0.00005 1.87839
A23 1.88184 0.00003 0.00000 0.00012 0.00012 1.88195
A24 1.87835 -0.00000 0.00000 0.00004 0.00004 1.87839
D1 1.08451 -0.00002 0.00000 -0.00043 -0.00043 1.08408
D2 -3.10792 -0.00001 0.00000 -0.00038 -0.00038 -3.10831
D3 -1.00623 -0.00002 0.00000 -0.00045 -0.00045 -1.00668
D4 -1.08482 0.00002 0.00000 0.00042 0.00042 -1.08441
D5 1.00592 0.00002 0.00000 0.00046 0.00046 1.00639
D6 3.10762 0.00001 0.00000 0.00039 0.00039 3.10801
D7 3.14145 -0.00000 0.00000 -0.00003 -0.00003 3.14142
D8 -1.05099 0.00000 0.00000 0.00002 0.00002 -1.05097
D9 1.05071 -0.00000 0.00000 -0.00005 -0.00005 1.05065
D10 3.10812 0.00001 0.00000 -0.00010 -0.00010 3.10802
D11 -1.08433 0.00002 0.00000 -0.00004 -0.00004 -1.08437
D12 1.00641 0.00002 0.00000 -0.00002 -0.00002 1.00640
D13 -1.00572 -0.00002 0.00000 -0.00096 -0.00096 -1.00668
D14 1.08501 -0.00002 0.00000 -0.00089 -0.00089 1.08412
D15 -3.10743 -0.00002 0.00000 -0.00087 -0.00087 -3.10830
D16 1.05117 -0.00000 0.00000 -0.00047 -0.00047 1.05070
D17 -3.14128 0.00000 0.00000 -0.00041 -0.00041 3.14149
D18 -1.05053 0.00000 0.00000 -0.00039 -0.00039 -1.05092
D19 -1.00640 -0.00002 0.00000 -0.00007 -0.00007 -1.00647
D20 1.08433 -0.00002 0.00000 -0.00001 -0.00001 1.08432
D21 -3.10812 -0.00001 0.00000 0.00004 0.00004 -3.10809
D22 3.10743 0.00002 0.00000 0.00083 0.00083 3.10826
D23 -1.08502 0.00002 0.00000 0.00088 0.00088 -1.08414
D24 1.00571 0.00003 0.00000 0.00094 0.00094 1.00664
D25 1.05053 -0.00000 0.00000 0.00035 0.00035 1.05088
D26 3.14126 -0.00000 0.00000 0.00040 0.00040 -3.14152
D27 -1.05119 0.00000 0.00000 0.00046 0.00046 -1.05074
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.001089 0.001800 YES
RMS Displacement 0.000362 0.001200 YES
Predicted change in Energy=-1.380603D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5353 -DE/DX = 0.0 !
! R2 R(1,6) 1.5353 -DE/DX = 0.0 !
! R3 R(1,10) 1.5353 -DE/DX = 0.0 !
! R4 R(1,14) 1.1006 -DE/DX = 0.0 !
! R5 R(2,3) 1.0982 -DE/DX = 0.0 !
! R6 R(2,4) 1.0967 -DE/DX = 0.0 !
! R7 R(2,5) 1.0967 -DE/DX = 0.0 !
! R8 R(6,7) 1.0967 -DE/DX = 0.0 !
! R9 R(6,8) 1.0981 -DE/DX = 0.0 !
! R10 R(6,9) 1.0967 -DE/DX = 0.0 !
! R11 R(10,11) 1.0967 -DE/DX = 0.0 !
! R12 R(10,12) 1.0981 -DE/DX = 0.0 !
! R13 R(10,13) 1.0967 -DE/DX = 0.0 !
! A1 A(2,1,6) 111.1249 -DE/DX = 0.0 !
! A2 A(2,1,10) 111.1239 -DE/DX = 0.0 !
! A3 A(2,1,14) 107.7641 -DE/DX = 0.0 !
! A4 A(6,1,10) 111.1231 -DE/DX = 0.0 !
! A5 A(6,1,14) 107.763 -DE/DX = 0.0 !
! A6 A(10,1,14) 107.7623 -DE/DX = 0.0 !
! A7 A(1,2,3) 110.8322 -DE/DX = 0.0 !
! A8 A(1,2,4) 111.3825 -DE/DX = 0.0 !
! A9 A(1,2,5) 111.3846 -DE/DX = 0.0 !
! A10 A(3,2,4) 107.6219 -DE/DX = 0.0 !
! A11 A(3,2,5) 107.6205 -DE/DX = 0.0 !
! A12 A(4,2,5) 107.8218 -DE/DX = 0.0 !
! A13 A(1,6,7) 111.3833 -DE/DX = 0.0 !
! A14 A(1,6,8) 110.8316 -DE/DX = 0.0 !
! A15 A(1,6,9) 111.384 -DE/DX = 0.0 !
! A16 A(7,6,8) 107.6211 -DE/DX = 0.0 !
! A17 A(7,6,9) 107.8222 -DE/DX = 0.0 !
! A18 A(8,6,9) 107.6214 -DE/DX = 0.0 !
! A19 A(1,10,11) 111.3859 -DE/DX = 0.0 !
! A20 A(1,10,12) 110.829 -DE/DX = 0.0 !
! A21 A(1,10,13) 111.3849 -DE/DX = 0.0 !
! A22 A(11,10,12) 107.6211 -DE/DX = 0.0 !
! A23 A(11,10,13) 107.8212 -DE/DX = 0.0 !
! A24 A(12,10,13) 107.6215 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 62.138 -DE/DX = 0.0 !
! D2 D(6,1,2,4) -178.0709 -DE/DX = 0.0 !
! D3 D(6,1,2,5) -57.6528 -DE/DX = 0.0 !
! D4 D(10,1,2,3) -62.1559 -DE/DX = 0.0 !
! D5 D(10,1,2,4) 57.6352 -DE/DX = 0.0 !
! D6 D(10,1,2,5) 178.0534 -DE/DX = 0.0 !
! D7 D(14,1,2,3) 179.9917 -DE/DX = 0.0 !
! D8 D(14,1,2,4) -60.2172 -DE/DX = 0.0 !
! D9 D(14,1,2,5) 60.201 -DE/DX = 0.0 !
! D10 D(2,1,6,7) 178.082 -DE/DX = 0.0 !
! D11 D(2,1,6,8) -62.1278 -DE/DX = 0.0 !
! D12 D(2,1,6,9) 57.6633 -DE/DX = 0.0 !
! D13 D(10,1,6,7) -57.6237 -DE/DX = 0.0 !
! D14 D(10,1,6,8) 62.1665 -DE/DX = 0.0 !
! D15 D(10,1,6,9) -178.0424 -DE/DX = 0.0 !
! D16 D(14,1,6,7) 60.2275 -DE/DX = 0.0 !
! D17 D(14,1,6,8) 180.0178 -DE/DX = 0.0 !
! D18 D(14,1,6,9) -60.1912 -DE/DX = 0.0 !
! D19 D(2,1,10,11) -57.6625 -DE/DX = 0.0 !
! D20 D(2,1,10,12) 62.1276 -DE/DX = 0.0 !
! D21 D(2,1,10,13) -178.0824 -DE/DX = 0.0 !
! D22 D(6,1,10,11) 178.0426 -DE/DX = 0.0 !
! D23 D(6,1,10,12) -62.1673 -DE/DX = 0.0 !
! D24 D(6,1,10,13) 57.6227 -DE/DX = 0.0 !
! D25 D(14,1,10,11) 60.191 -DE/DX = 0.0 !
! D26 D(14,1,10,12) -180.0189 -DE/DX = 0.0 !
! D27 D(14,1,10,13) -60.2289 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
----------------------------------------------------------------------
Electric dipole moment (input orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.335838D-01 0.853616D-01 0.284736D+00
x -0.335838D-01 -0.853616D-01 -0.284736D+00
y -0.148036D-04 -0.376271D-04 -0.125510D-03
z -0.108064D-04 -0.274672D-04 -0.916207D-04
Dipole polarizability, Alpha (input orientation).
(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.438689D+02 0.650069D+01 0.723300D+01
aniso 0.464924D+01 0.688946D+00 0.766556D+00
xx 0.407694D+02 0.604140D+01 0.672196D+01
yx -0.356321D-03 -0.528013D-04 -0.587494D-04
yy 0.454186D+02 0.673034D+01 0.748851D+01
zx -0.165262D-03 -0.244893D-04 -0.272480D-04
zy 0.401378D-03 0.594780D-04 0.661782D-04
zz 0.454186D+02 0.673034D+01 0.748852D+01
----------------------------------------------------------------------
Dipole orientation:
6 -0.00059236 1.27572457 -0.04510530
6 0.00040715 -1.48766413 -0.92921154
1 -0.00049290 -1.59956036 -3.00139621
1 1.67605619 -2.49867705 -0.24700771
1 -1.67356784 -2.50044586 -0.24550349
6 -2.39435756 2.65585093 -0.93002954
1 -2.43383424 4.61279857 -0.24873082
1 -2.49156097 2.71000854 -3.00224149
1 -4.10767563 1.71137385 -0.24603548
6 2.39135899 2.65801713 -0.93154992
1 4.10601360 1.71512876 -0.24867649
1 2.48712774 2.71219213 -3.00382444
1 2.42953092 4.61501909 -0.25032858
1 0.00008135 1.27655245 2.03474823
Electric dipole moment (dipole orientation):
(Debye = 10**-18 statcoulomb cm , SI units = C m)
(au) (Debye) (10**-30 SI)
Tot 0.335838D-01 0.853616D-01 0.284736D+00
x 0.000000D+00 0.000000D+00 0.000000D+00
y 0.000000D+00 0.000000D+00 0.000000D+00
z 0.335838D-01 0.853616D-01 0.284736D+00
Dipole polarizability, Alpha (dipole orientation).
(esu units = cm**3 , SI units = C**2 m**2 J**-1)
Alpha(0;0):
(au) (10**-24 esu) (10**-40 SI)
iso 0.438689D+02 0.650069D+01 0.723300D+01
aniso 0.464924D+01 0.688946D+00 0.766556D+00
xx 0.454186D+02 0.673034D+01 0.748852D+01
yx 0.400912D-03 0.594091D-04 0.661015D-04
yy 0.454186D+02 0.673034D+01 0.748851D+01
zx -0.133018D-02 -0.197112D-03 -0.219317D-03
zy -0.169376D-02 -0.250989D-03 -0.279263D-03
zz 0.407694D+02 0.604140D+01 0.672196D+01
----------------------------------------------------------------------
1\1\GINC-SHAS0451\Freq\RB3LYP\6-31G(d)\C4H10\YANFEI@COLOSTATE.EDU\03-J
un-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31
G(d) Freq\\step 2 (attempt 1) cycle 1\\0,1\C,0.0235711251,0.6750948972
,-0.0000082095\C,0.492064554,-0.7870211516,0.0000266641\H,1.5886435568
,-0.8457505061,-0.000122878\H,0.1310086378,-1.322576161,0.8863898265\H
,0.1307830705,-1.3227309415,-0.886155277\C,0.4919381204,1.4061911401,-
1.2662614053\H,0.1309605116,2.441613325,-1.2868110908\H,1.5885091975,1
.4353561524,-1.3173337443\H,0.1304960415,0.9066357157,-2.1732469239\C,
0.4919277628,1.4062211241,1.2662311211\H,0.1304949827,0.906706807,2.17
32509123\H,1.5884991132,1.4353503263,1.3172752479\H,0.1309778756,2.441
6539538,1.286771324\H,-1.0770401094,0.6750476886,-0.0000056524\\Versio
n=ES64L-G16RevB.01\State=1-A\HF=-158.4588111\RMSD=8.149e-11\RMSF=4.387
e-05\ZeroPoint=0.1323801\Thermal=0.1380625\Dipole=-0.0335838,-0.000014
8,-0.0000108\DipoleDeriv=0.138041,0.0000178,0.0000103,-0.0000435,0.173
4965,0.0000328,-0.0000089,0.0000709,0.1734424,0.1314435,-0.0088484,-0.
000016,0.0310213,0.0194261,0.0000127,0.000009,-0.000033,0.0726142,-0.1
676639,0.0400364,0.0000251,-0.0204864,0.0253184,-0.0000031,0.0000334,-
0.0000141,0.0558001,0.0299328,-0.0273689,0.0610977,-0.0145883,-0.03960
24,0.0855306,0.058153,0.1190067,-0.0970463,0.0299077,-0.027405,-0.0611
246,-0.0146052,-0.0396404,-0.0855463,-0.058181,-0.1190219,-0.0969846,0
.1314298,0.0044049,-0.0076654,-0.0154828,0.0593487,0.0230512,0.026862,
0.0230293,0.0327546,0.0299517,0.0665924,0.0068513,0.0576504,-0.1712653
,0.0429873,0.0164466,0.0094967,0.0346011,-0.1676645,-0.0199799,0.03471
33,0.0102869,0.0481883,0.0131871,-0.0177063,0.0132,0.0329493,0.0298949
,-0.0392421,-0.0543231,-0.0431002,0.0059321,-0.0926989,-0.0417563,-0.0
59227,-0.1425446,0.1314329,0.0044371,0.0076806,-0.0154924,0.0593017,-0
.0230766,-0.0268783,-0.0230266,0.0327557,0.0298915,-0.0392356,0.054318
3,-0.0430975,0.005925,0.0926918,0.041764,0.0592133,-0.1425481,-0.16766
56,-0.0199861,-0.0347161,0.0102923,0.0481715,-0.0131895,0.017712,-0.01
32026,0.0329504,0.0299501,0.0665846,-0.0068516,0.0576459,-0.1712744,-0
.0429818,-0.016448,-0.0094973,0.0345935,-0.208882,-0.0000071,0.,-0.000
0004,-0.0233259,0.0000028,-0.0000012,0.0000056,-0.0233378\Polar=40.769
3609,-0.0003563,45.4185896,-0.0001653,0.0004014,45.4186046\Quadrupole=
0.2438338,-0.1219039,-0.1219299,-0.0000083,-0.0000471,0.0000352\PG=C01
[X(C4H10)]\NImag=0\\0.59145172,0.00001305,0.47724525,0.00000265,0.000
20171,0.47702951,-0.09299760,0.03355042,-0.00002522,0.56004484,0.03232
199,-0.17385822,-0.00002279,0.03312494,0.48321875,-0.00001120,-0.00006
976,-0.07899337,0.00001521,-0.00000279,0.58267557,-0.01194750,0.000971
91,0.00002326,-0.30564344,0.00940290,0.00003049,0.33370546,0.03408795,
-0.00190253,-0.00003938,0.00929740,-0.04941187,0.00000175,-0.01288332,
0.05332437,0.00000876,-0.00003853,-0.00105406,0.00003729,0.00000387,-0
.05021833,-0.00005495,0.00001510,0.04816103,0.00312173,0.00545715,-0.0
1003933,-0.07940278,-0.04245195,0.07123689,-0.01003850,-0.01600936,0.0
2802451,0.08125048,-0.01249716,-0.01459823,0.02639024,-0.04204774,-0.1
0810286,0.10015184,0.00008385,0.00030898,-0.00190892,0.04486852,0.1178
8305,-0.00078856,-0.00101400,-0.00024013,0.07127725,0.10095133,-0.2216
4071,-0.00031648,-0.00136817,0.00092161,-0.07884532,-0.11143650,0.2388
1932,0.00312481,0.00547220,0.01003592,-0.07942820,-0.04250153,-0.07126
741,-0.01004922,-0.01601362,-0.02802326,0.00382259,0.00673320,0.009767
15,0.08128440,-0.01250545,-0.01458911,-0.02643033,-0.04209193,-0.10808
396,-0.10012380,0.00008295,0.00030937,0.00190568,0.00673501,0.00843396
,0.01289715,0.04491507,0.11785647,0.00079063,0.00100786,-0.00024696,-0
.07130897,-0.10095007,-0.22157092,0.00032033,0.00137214,0.00092974,-0.
00977469,-0.01290372,-0.02084327,0.07888484,0.11144140,0.23875886,-0.0
9297952,-0.01679012,0.02907241,0.00397148,0.00433911,-0.00885324,0.000
55409,0.00096212,-0.00111493,-0.00030923,0.00319687,-0.00082185,-0.000
00514,-0.00058198,0.00013767,0.56003858,-0.01615684,-0.10265051,0.0410
7745,-0.00983349,-0.02250532,0.02970246,-0.00081200,0.00182741,-0.0001
7385,0.00189329,-0.00614823,0.00030088,-0.00043152,0.00128683,0.000709
49,-0.01655477,0.55778960,0.02798594,0.04107358,-0.15008675,-0.0006728
0,0.00630961,-0.00171332,0.00035661,-0.00090682,0.00017618,0.00021145,
-0.00191887,0.00091980,-0.00003743,-0.00163794,0.00070661,0.02868043,0
.04306079,0.50809716,0.00311937,-0.01142114,-0.00028323,-0.00030871,-0
.00076335,0.00174433,0.00042090,-0.00035449,0.00019415,0.00064523,-0.0
0058719,0.00024011,-0.00011753,0.00029968,0.00013222,-0.07939093,0.082
89933,-0.00114490,0.08123834,0.00556535,-0.01481820,-0.00116068,-0.002
31019,-0.00014661,0.00376571,0.00008729,0.00023671,-0.00009522,0.00050
171,-0.00109613,0.00021563,-0.00002891,0.00046022,-0.00007368,0.082733
93,-0.28034673,0.00149574,-0.09069901,0.30510325,-0.01121690,0.0262658
2,0.00001144,0.00235737,0.00154651,-0.00508213,-0.00002808,-0.00027443
,-0.00008172,-0.00038885,0.00194092,0.00014885,0.00023954,0.00013509,0
.00021544,-0.00077803,0.00068681,-0.04941693,-0.00056673,-0.00332502,0
.05161181,-0.01192982,-0.00047002,0.00081672,0.00055431,0.00071755,-0.
00052882,0.00055333,-0.00088629,0.00018815,0.00042097,-0.00006800,0.00
006154,-0.00003644,-0.00000545,0.00003050,-0.30563964,-0.00465363,0.00
819263,-0.01003624,-0.00031617,-0.00008386,0.33367843,-0.01704155,-0.0
0123193,0.00035471,-0.00144752,0.00105531,-0.00061927,0.00059134,-0.00
010997,0.00020162,0.00034524,0.00015806,-0.00014079,-0.00005184,-0.000
07631,0.00001115,-0.00459442,-0.05000874,-0.00035587,0.03227469,0.0021
8509,-0.00083077,0.00638607,0.04943583,0.02952378,0.00034699,-0.001642
19,0.00027685,-0.00135204,0.00094687,-0.00066770,0.00032461,0.00019283
,-0.00020993,-0.00031991,-0.00000301,-0.00015065,0.00011628,-0.0000171
9,0.00809518,-0.00035768,-0.04960425,0.00014497,-0.00028173,-0.0009619
2,-0.01121848,-0.00222729,0.05200521,0.00312356,0.00595352,0.00975193,
-0.00000656,0.00018180,-0.00039125,-0.00003753,-0.00010573,-0.00012004
,-0.00011739,0.00022188,0.00009482,0.00023074,0.00013825,-0.00012370,-
0.07946229,-0.04048561,-0.07246283,0.00382352,0.00508953,0.01071273,-0
.01005104,-0.01625209,-0.02787804,0.08132143,0.00693932,0.00717637,0.0
1357246,0.00040979,0.00124846,0.00069061,0.00003040,-0.00008669,0.0000
0586,-0.00003545,0.00025005,-0.00019519,-0.00017366,-0.00012305,-0.000
14025,-0.04072124,-0.10612281,-0.09978791,-0.01183753,-0.01351887,-0.0
2557816,0.00023535,-0.00065033,0.00082240,0.04587065,0.11200421,-0.010
43619,-0.01385194,-0.02197767,-0.00043529,-0.00165689,0.00074219,0.000
01005,0.00010923,-0.00000596,0.00032562,0.00001405,0.00042562,0.000057
26,0.00120189,0.00046834,-0.07213298,-0.09898246,-0.22357066,0.0009454
9,0.00022133,0.00110958,0.00023510,0.00136232,0.00188814,0.07836741,0.
10802930,0.24461921,-0.09298636,-0.01676019,-0.02905642,0.00397106,0.0
0432971,0.00884708,0.00055418,0.00096060,0.00111186,-0.00000725,-0.000
58517,-0.00013641,-0.00030957,0.00319624,0.00082117,0.00397317,0.00549
916,0.00817927,-0.00000452,0.00017209,-0.00057047,0.00055498,0.0004839
7,0.00138841,-0.00030778,-0.00088653,0.00317955,0.56004243,-0.01616010
,-0.10275844,-0.04114118,-0.00982463,-0.02247437,-0.02966918,-0.000819
28,0.00183493,0.00018340,-0.00042739,0.00129525,-0.00071406,0.00189440
,-0.00614737,-0.00029940,0.00550017,0.00867748,0.01169253,0.00024827,0
.00044878,0.00115699,0.00009918,0.00011954,-0.00008062,-0.00112878,-0.
00154887,0.00457406,-0.01657324,0.55783137,-0.02799283,-0.04110510,-0.
15010809,0.00067575,-0.00629770,-0.00169905,-0.00035693,0.00090881,0.0
0017594,0.00003911,0.00164098,0.00070480,-0.00021125,0.00191969,0.0009
1957,-0.00818238,-0.01169561,-0.03290224,-0.00035390,-0.00119588,0.001
54330,-0.00088400,-0.00081181,0.00188033,0.00153497,0.00235391,-0.0036
8104,-0.02867112,-0.04303693,0.50811188,0.00312423,0.00595813,-0.00974
854,-0.00000721,0.00018128,0.00039212,-0.00003688,-0.00010560,0.000120
74,0.00023288,0.00013764,0.00011831,-0.00011740,0.00022196,-0.00009494
,-0.00030780,-0.00112886,-0.00153488,-0.00011767,-0.00026437,0.0001930
5,0.00042045,0.00000897,-0.00040431,0.00064468,0.00008563,-0.00062911,
-0.07946168,-0.04048001,0.07245807,0.08131821,0.00693810,0.00715324,-0
.01357576,0.00040927,0.00125513,-0.00068870,0.00003060,-0.00008948,-0.
00000985,-0.00017224,-0.00012242,0.00015102,-0.00003531,0.00025034,0.0
0019533,-0.00088653,-0.00154868,-0.00235394,-0.00019311,0.00030386,-0.
00022571,-0.00001946,-0.00016205,0.00004419,0.00008560,0.00077160,-0.0
0086227,-0.04071568,-0.10610831,0.09977490,0.04586444,0.11200488,0.010
43616,0.01383032,-0.02199590,0.00043601,0.00166241,0.00074212,-0.00001
104,-0.00010943,-0.00000676,-0.00006015,-0.00118785,0.00048269,-0.0003
2561,-0.00001372,0.00042640,-0.00317966,-0.00457426,-0.00368055,-0.000
14473,-0.00001733,0.00037286,0.00009008,-0.00013496,0.00031676,0.00062
909,0.00086229,-0.00171845,0.07212909,0.09897586,-0.22356989,-0.078361
28,-0.10802313,0.24462457,-0.01194846,-0.00049836,-0.00083309,0.000554
63,0.00071789,0.00052996,0.00055291,-0.00087579,-0.00017802,-0.0000356
0,-0.00000548,-0.00003183,0.00042116,-0.00006760,-0.00006123,0.0005540
2,0.00009784,0.00088099,-0.00003744,-0.00002411,-0.00002157,0.00055470
,0.00028175,-0.00084324,0.00042044,-0.00001947,-0.00008987,-0.30564976
,-0.00464454,-0.00818689,-0.01005026,0.00023535,-0.00023530,0.33371062
,-0.01705779,-0.00129399,-0.00039079,-0.00144337,0.00106265,0.00062680
,0.00058946,-0.00008168,-0.00018491,-0.00005096,-0.00008017,-0.0000164
2,0.00034512,0.00015832,0.00014143,0.00048480,0.00011936,0.00081020,0.
00015678,0.00002383,-0.00005798,0.00028254,0.00034551,-0.00005727,0.00
000900,-0.00016218,0.00013508,-0.00459581,-0.05000339,0.00035916,-0.01
625508,-0.00064472,-0.00135931,0.00639583,0.04945578,-0.02952010,-0.00
038164,-0.00166534,-0.00027541,0.00135485,0.00094904,0.00066639,-0.000
30778,0.00020320,0.00015133,-0.00011620,-0.00001758,0.00020997,0.00032
028,-0.00000266,-0.00138982,0.00008010,0.00188128,0.00003043,0.0000453
7,-0.00011701,0.00086738,0.00006298,-0.00025962,0.00040424,-0.00004433
,0.00031676,-0.00809278,0.00035615,-0.04962058,0.02787803,-0.00082252,
0.00188785,0.01119597,0.00223859,0.05202702,0.00312053,-0.01142332,0.0
0028399,-0.00030874,-0.00076380,-0.00174434,0.00042092,-0.00035443,-0.
00019420,-0.00011771,0.00029936,-0.00013257,0.00064522,-0.00058715,-0.
00024021,-0.00000555,0.00024961,0.00035632,0.00023141,0.00003761,0.000
17825,-0.00003580,0.00015568,-0.00003121,-0.00011772,-0.00019314,0.000
14473,-0.07937716,0.08289753,0.00114108,0.00382323,-0.01183771,-0.0009
4457,-0.01003884,0.03228005,-0.00015126,0.08122620,0.00556558,-0.01482
990,0.00115960,-0.00231049,-0.00014713,-0.00376468,0.00008708,0.000237
10,0.00009534,-0.00002883,0.00046100,0.00007343,0.00050190,-0.00109606
,-0.00021571,0.00017183,0.00044974,0.00119578,0.00003804,0.00078137,-0
.00066691,-0.00002421,0.00002351,-0.00004555,-0.00026437,0.00030383,0.
00001736,0.08273505,-0.28034648,-0.00149006,0.00508948,-0.01351949,-0.
00022041,-0.00031557,0.00218427,0.00028217,-0.09070054,0.30511384,0.01
121766,-0.02626555,0.00001289,-0.00235796,-0.00154673,-0.00508249,0.00
002800,0.00027421,-0.00008173,-0.00023964,-0.00013496,0.00021576,0.000
38893,-0.00194082,0.00014904,0.00057290,-0.00115745,0.00154390,-0.0001
8104,0.00067348,-0.00043691,0.00001931,0.00005946,-0.00011656,-0.00019
309,0.00022569,0.00037289,0.00076574,-0.00067520,-0.04940481,-0.010711
71,0.02557966,0.00110833,0.00008803,0.00082438,-0.00095701,0.00057661,
0.00331172,0.05159312,-0.29539670,-0.00001322,-0.00000103,-0.01099308,
0.00116345,0.00000018,0.00099128,0.00228055,-0.00000007,0.00053457,0.0
0024942,-0.00048617,0.00053457,0.00025037,0.00048638,-0.01099126,-0.00
058250,0.00100919,0.00053426,-0.00054477,-0.00002646,0.00099182,-0.001
14028,0.00197438,0.00053595,0.00029588,0.00045821,-0.01099173,-0.00058
160,-0.00100969,0.00053523,0.00029666,-0.00045810,0.00099188,-0.001140
59,-0.00197436,0.00053401,-0.00054497,0.00002624,0.32218921,-0.0000124
6,-0.04904381,0.00000475,0.03451755,-0.00310996,-0.00000098,0.00255682
,-0.00639663,0.00000041,-0.00062476,0.00135768,0.00029568,-0.00062551,
0.00136035,-0.00029596,-0.01725979,-0.00081940,0.00132312,-0.00006097,
0.00038344,-0.00077316,-0.00127747,-0.00108352,0.00306762,0.00068634,0
.00045828,-0.00031107,-0.01726023,-0.00082013,-0.00132434,0.00068639,0
.00045611,0.00030954,-0.00127776,-0.00108359,-0.00306802,-0.00005975,0
.00038439,0.00077209,0.00001161,0.05795679,0.00000018,0.00000025,-0.04
904338,-0.00000007,0.00000044,-0.00005547,0.00000005,0.00000016,0.0006
8803,-0.00043102,-0.00021109,0.00010626,0.00043199,0.00020915,0.000106
98,0.02989429,0.00132334,-0.00235024,-0.00075717,-0.00026773,0.0010833
4,0.00221373,0.00306852,-0.00462541,-0.00032624,-0.00081668,0.00101105
,-0.02989498,-0.00132244,-0.00235012,0.00032445,0.00081679,0.00100997,
-0.00221390,-0.00306895,-0.00462536,0.00075738,0.00026793,0.00108357,0
.00000131,0.00000031,0.05796079\\0.00022266,-0.00001671,-0.00000800,-0
.00006345,0.00001038,0.00000428,0.00001969,0.00001517,-0.00000055,-0.0
0000951,-0.00003533,0.00002698,-0.00000795,-0.00004139,-0.00002850,-0.
00006679,-0.00000219,0.00000410,-0.00000730,0.00004497,-0.00001728,0.0
0001461,-0.00000810,0.00001227,-0.00000983,-0.00000263,-0.00004481,-0.
00007247,-0.00000022,-0.00001043,-0.00001105,-0.00000155,0.00005348,0.
00001701,-0.00001039,-0.00001507,-0.00000744,0.00004695,0.00002261,-0.
00001817,0.00000104,0.00000093\\\@
WE HAVE LEARNED THAT NOTHING IS SIMPLE AND
RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED;
THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING;
THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES
AND THE PROFOUNDER THE SURROUNDING DARKNESS.
-- ALDOUS HUXLEY
Job cpu time: 0 days 0 hours 4 minutes 39.8 seconds.
Elapsed time: 0 days 0 hours 0 minutes 12.5 seconds.
File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 16 Scr= 16
Normal termination of Gaussian 16 at Mon Jun 3 14:28:14 2019.
|
