Supplementary Information
for the paper
“Microsolvation and hydration enthalpies of CaS2O3(H2O)n (n=0-19) and S2O32-(H2O)n (n=0-16): An ab initio study”
by Victor M. Rosas-García*, Isabel del Carmen Sáenz-Tavera, María del Rosario Rojas-Unda
Table S1. Absolute standard enthalpies, in kcal mol⁻¹, for S2O32─(H2O)n and CaS2O3(H2O)n for n=0-19 at 298.15 K calculated at the RHF/6-31G* level of theory.
Table S2. Stepwise binding energies (∆E), in kcal mol⁻¹, of water for the process X(H2O)n-1 + H2O → X(H2O)n, n=1-19 at 298.15 K calculated at the RHF/6-31G* level of theory.
Table S3. Standard differential hydration enthalpy at 298.15 K (∆∆hydHº), in kcal mol⁻¹, for X(H2O)n-1 + H2O → X(H2O)n, n=1-19, calculated at the RHF/6-31G* level of theory.
Table S4. Total electronic energies, in Hartrees, for all the species studied.
XYZ coordinates (one per page) for CaS2O3(H2O)nn = 0-19
XYZ coordinates (one per page) for S2O32-(H2O)n n = 0-16
Table S1. Absolute standard enthalpies, in kcal mol⁻¹, for S2O32─(H2O)n and CaS2O3(H2O)n for n=0-19 at 298.15 K calculated at the RHF/6-31G* level of theory.
n / Ca2+(H2O)n / S2O32─(H2O)n / CaS2O3(H2O)n0 / -424 260.21 / -639 699.84 / -1 064 428.38
1 / -471 979.60 / -687 386.75 / -1 112 123.49
2 / -519 693.66 / -735 071.89 / -1 159 817.09
3 / -567 402.42 / -782 753.23 / -1 207 506.29
4 / -615 106.69 / -830 435.60 / -1 255 192.60
5 / -662 801.96 / -878 115.70 / -1 302 872.67
6 / -710 493.59 / -925 795.51 / -1 350 555.23
7 / -758 178.16 / -973 474.77 / -1 398 237.61
8 / -805 861.13 / -1 021 153.72 / -1 445 915.79
9 / -853 542.75 / -1 068 830.09 / -1 493 586.74
10 / -901 222.18 / -1 116 506.63 / -1 541 265.30
11 / -948 898.90 / -1 164 182.06 / -1 588 939.87
12 / -996 576.50 / -1 211 858.63 / -1 636 618.12
13 / -1 044 254.06 / -1 259 535.20 / -1 684 294.79
14 / -1 091 929.48 / -1 307 209.40 / -1 731 964.88
15 / --- / -1 354 883.22 / -1 779 640.82
16 / --- / -1 402 562.18 / -1 827 314.02
17 / --- / --- / -1 874 989.14
18 / --- / --- / -1 922 661.42
19 / --- / --- / -1 970 335.36
Table S2. Stepwise binding energies (∆E), in kcal mol⁻¹, of water for the process X(H2O)n-1 + H2O → X(H2O)n, n=1-19 at 298.15 K calculated at the RHF/6-31G* level of theory.
n / S2O32─ / CaS2O31 / -22.53 / -30.66
2 / -20.74 / -29.16
3 / -17.27 / -24.99
4 / -17.90 / -21.90
5 / -16.54 / -15.89
6 / -16.28 / -18.27
7 / -15.19 / -18.50
8 / -14.38 / -14.42
9 / -12.11 / -6.30
10 / -13.06 / -15.22
11 / -11.13 / -10.30
12 / -11.75 / -14.03
13 / -12.52 / -12.53
14 / -10.23 / -5.28
15 / -10.12 / -12.62
16 / -15.39 / -9.38
17 / n. d. / -10.80
18 / n. d. / -7.63
19 / n. d. / -10.33
Table S3. Standard differential hydration enthalpy at 298.15 K (∆∆hydHº), in kcal mol⁻¹, for X(H2O)n-1 + H2O → X(H2O)n, n=1-19, calculated at the RHF/6-31G* level of theory.
n / S2O32─ / CaS2O31 / -20.65 / -28.86
2 / -18.88 / -27.34
3 / -15.09 / -22.95
4 / -16.12 / -20.05
5 / -13.84 / -13.81
6 / -13.55 / -16.30
7 / -13.00 / -16.12
8 / -12.69 / -11.92
9 / -10.11 / -4.70
10 / -10.28 / -12.29
11 / -9.18 / -8.32
12 / -10.31 / -12.00
13 / -10.31 / -10.41
14 / -7.95 / -3.83
15 / -7.56 / -9.68
16 / -12.70 / -6.95
17 / n. d. / -8.86
18 / n. d. / -6.02
19 / n. d. / -7.68
Table S4. Total electronic energies calculated at the HF/6-31G* level of theory, in Hartrees, for all the species studied.
n / Cluster / Energy (Eh) / Cluster / Energy (Eh)1 / CaS2O3(H2O) / -1 772.377 768 519 3 / S2O3(H2O)2- / -1 095.512 609 434 7
2 / CaS2O3(H2O)2 / -1 848.438 804 296 8 / S2O3(H2O)22 - / -1 171.560 141 270 7
3 / CaS2O3(H2O)3 / -1 924.493 819 632 6 / S2O3(H2O)32 - / -1 247.603 002 583 0
4 / CaS2O3(H2O)4 / -2 000.543 325 806 4 / S2O3(H2O)42 - / -1 323.645 651 170 7
5 / CaS2O3(H2O)5 / -2 076.583 680 287 9 / S2O3(H2O)52 - / -1 399.688 973 289 9
6 / CaS2O3(H2O)6 / -2 152.627 946 757 2 / S2O3(H2O)62 - / -1 475.732 142 116 5
7 / CaS2O3(H2O)7 / -2 228.673 648 268 9 / S2O3(H2O)72 - / -1 551.771 771 769 8
8 / CaS2O3(H2O)8 / -2 304.713 029 815 1 / S2O3(H2O)82 - / -1 627.808 474 003 1
9 / CaS2O3(H2O)9 / -2 380.736 496 584 7 / S2O3(H2O)92 - / -1 703.842 509 753 6
10 / CaS2O3(H2O)10 / -2 456.778 519 430 0 / S2O3(H2O)102 - / -1 779.880 639 218 2
11 / CaS2O3(H2O)11 / -2 532.809 675 914 5 / S2O3(H2O)112 - / -1 855.913 018 649 6
12 / CaS2O3(H2O)12 / -2 608.847 282 048 0 / S2O3(H2O)122 - / -1 931.944 737 837 4
13 / CaS2O3(H2O)13 / -2 684.882 544 090 5 / S2O3(H2O)132 - / -2 007.980 193 032 3
14 / CaS2O3(H2O)14 / -2 760.903 797 179 3 / S2O3(H2O)142 - / -2 084.012 433 014 1
15 / CaS2O3(H2O)15 / -2 836.941 886 333 3 / S2O3(H2O)152 - / -2 160.045 094 845 8
16 / CaS2O3(H2O)16 / -2 912.973 072 343 4 / S2O3(H2O)162 - / -2 236.086 538 462 3
17 / CaS2O3(H2O)17 / -2 989.005 090 934 8 / n.d. / n.d.
18 / CaS2O3(H2O)18 / -3 065.030 926 465 2 / n.d. / n.d.
19 / CaS2O3(H2O)19 / -3 141.064 207 221 7 / n.d. / n.d.
9
Opt at HF/6-31G* level, Energy: -1772.3777585 Eh, ZPE: 0.043418 HARTREE/MOLECULE
S 0.03545 -1.02651 -0.15455
O -1.31797 -0.56206 -0.63611
O 0.04154 -0.58668 1.28902
O 0.97271 -0.03712 -0.80882
S 0.44866 -2.89697 -0.46690
Ca -0.58335 1.46167 0.30928
O 1.56366 2.44148 0.12471
H 1.92823 1.61661 -0.22219
H 2.27978 2.97595 0.44259
12
Opt at HF/6-31G* level, Energy: -1848.4388043 Eh, ZPE: 0.070225 HARTREE/MOLECULE
S -0.85758 0.91897 0.20174
O -1.16154 -0.43307 0.79689
O -0.33573 0.58311 -1.16827
O 0.38206 1.34111 0.94989
S -2.32562 2.19250 0.24577
Ca 1.14591 -0.81182 0.05936
O 2.92464 0.76916 0.20398
H 2.29725 1.46119 0.44989
H 3.69447 1.18245 -0.16432
O -0.17318 -2.79119 -0.10327
H -0.44027 -3.56944 -0.57448
H -0.96561 -2.28878 0.12622
15
Opt at HF/6-31G* level, Energy: -1924.4938196 Eh, ZPE: 0.097652 HARTREE/MOLECULE
S 0.42932 -0.33387 -1.36645
O 0.99725 0.89600 -0.69082
O -1.03210 -0.02637 -1.47322
O 0.50032 -1.38028 -0.28899
S 1.30608 -0.81195 -3.03603
Ca -0.85934 0.33547 0.91893
O -1.68877 -1.90058 1.24817
H -1.04570 -2.21635 0.59995
H -2.47245 -2.42650 1.15312
O -1.01475 2.63702 0.15192
H -1.68570 3.03282 -0.39142
H -0.27069 2.46076 -0.43606
O 1.25678 0.66562 2.05547
H 1.78518 0.07434 2.57736
H 1.69348 0.74063 1.19907
18
Opt at HF/6-31G* level, Energy: -2000.5433258 Eh, ZPE: 0.124482 HARTREE/MOLECULE
S 1.37482 0.17754 -0.02567
O 0.69407 0.81518 1.15183
O 0.53526 0.61379 -1.19858
O 1.06134 -1.28134 0.11948
S 3.27031 0.59583 -0.19283
Ca -1.31242 -0.38489 0.11115
O -1.00308 -2.43501 -1.16894
H -0.05367 -2.37035 -1.00581
H -1.11671 -2.70169 -2.07188
O -1.57367 2.11922 -0.32331
H -0.75510 2.01307 -0.82437
H -1.30659 2.62469 0.43764
O -1.11648 -0.67829 2.51891
H -1.00861 -1.43400 3.08226
H -0.26439 -0.22531 2.48538
O -3.58016 0.17099 -0.55966
H -3.55698 1.10920 -0.73078
H -4.42394 -0.16302 -0.83537
21
Opt at HF/6-31G* level, Energy: -2076.5836803 Eh, ZPE: 0.151739 HARTREE/MOLECULE
S -1.17908 0.61631 -0.91180
O -1.00052 -0.87223 -0.79761
O 0.05319 1.07116 -1.64002
O -0.98339 1.10334 0.49488
S -2.85998 1.16466 -1.72930
Ca 1.23425 -0.17568 0.17843
O 1.47484 2.09001 1.10648
H 0.52399 2.20852 0.99685
H 1.88547 2.84914 0.71216
O 1.63273 -1.10330 -2.18548
H 1.07091 -0.36779 -2.45802
H 1.09947 -1.87292 -2.35417
O 0.87995 -1.65465 2.01107
H 1.28907 -2.12733 2.72266
H -0.08737 -1.72911 2.11068
O 3.60570 -0.46806 -0.32928
H 3.61755 -0.77491 -1.23231
H 4.47677 -0.16874 -0.10338
O -1.79526 -1.54081 1.83657
H -2.04217 -0.64131 2.02663
H -1.81749 -1.56405 0.87776
24
Opt at HF/6-31G* level, Energy: -2152.6279468 Eh, ZPE: 0.179128 HARTREE/MOLECULE
S -1.16612 -0.07787 0.94585
O -0.69474 -0.95840 -0.18833
O -0.33416 1.17397 0.73430
O -0.76525 -0.70049 2.20500
S -3.08197 0.33906 0.79188
Ca 1.35089 0.12123 -0.62965
O 1.91691 -0.93828 1.53264
H 1.04761 -1.00671 1.95855
H 2.50674 -0.59023 2.18903
O 0.69358 1.46660 -2.53181
H -0.09573 1.96710 -2.25896
H 0.57798 1.25594 -3.44911
O 2.25106 -1.77136 -1.81220
H 2.61434 -2.03608 -2.64634
H 1.73910 -2.52023 -1.46444
O 2.24729 2.12536 0.50626
H 2.50614 2.99446 0.22703
H 1.44126 2.22175 1.01672
O 0.46275 -3.43886 -0.64571
H 0.64515 -3.86693 0.18093
H -0.20734 -2.77812 -0.44885
O -1.44254 2.70157 -1.38987
H -2.31938 2.36462 -1.53801
H -1.24853 2.41020 -0.49716
27
Opt at HF/6-31G* level, Energy: -2228.6736483 Eh, ZPE: 0.207574 HARTREE/MOLECULE
S 1.09754 -0.82004 0.70697
O -0.11729 -0.27758 1.42015
O 0.64562 -0.84119 -0.73482
O 1.39212 -2.16486 1.16045
S 2.59414 0.46815 0.89810
Ca -1.48012 0.18386 -0.46194
O -2.64545 -1.93494 -0.39859
H -3.43325 -2.16527 0.07734
H -1.99837 -2.63518 -0.19864
O -0.34991 2.35940 -0.59121
H 0.43547 2.26034 -1.12736
H -0.06018 2.59492 0.28884
O -2.90860 1.50529 1.04350
H -3.46130 2.24565 0.82721
H -2.28865 1.81985 1.71035
O -1.46588 0.43942 -2.90470
H -0.57562 0.74048 -3.11013
H -1.66896 -0.24822 -3.52636
O -0.53297 2.24608 2.33127
H -0.10152 2.68584 3.05193
H -0.12815 1.37441 2.25672
O 1.25786 1.05672 -2.61491
H 2.11634 1.30095 -2.93497
H 1.39194 0.34740 -1.97665
O -0.74825 -3.77306 0.26983
H -0.29218 -4.17564 -0.45802
H -0.05444 -3.30753 0.75009
30
Opt at HF/6-31G* level, Energy: -2304.7130298 Eh, ZPE: 0.236203 HARTREE/MOLECULE
S 0.01080 -1.57278 0.03249
O 0.45545 -0.56898 -1.01419
O -0.24606 -0.70014 1.23238
O 1.08642 -2.50631 0.30566
S -1.68752 -2.40158 -0.55809
Ca 0.21395 1.45258 0.31001
O 2.57653 1.32361 0.83344
H 3.05918 1.21481 0.01538
H 2.78748 0.52923 1.34402
O -2.10588 1.62720 -0.39645
H -2.65840 1.13421 0.20804
H -2.20068 1.23647 -1.26550
O 0.75044 2.39024 -1.89970
H 1.56599 1.98408 -2.19326
H 0.07934 2.08154 -2.50813
O -0.72495 2.29717 2.40989
H -1.50827 1.76379 2.57059
H -0.30893 2.44306 3.24974
O -1.27607 0.55796 -2.89514
H -1.79553 0.11937 -3.55648
H -0.80647 -0.13243 -2.41994
O -2.66291 0.27732 2.09284
H -3.42290 -0.20488 2.39142
H -1.99584 -0.37518 1.85572
O 3.01402 -1.18661 1.91936
H 2.73943 -1.40322 2.80044
H 2.46463 -1.73583 1.35219
O 2.86604 0.46462 -1.90613
H 2.19143 -0.18662 -1.69234
H 3.53099 0.02075 -2.41577
33
Opt at HF/6-31G* level, Energy: -2380.7364966 Eh, ZPE: 0.261859 HARTREE/MOLECULE
S -1.19176 -0.04602 0.48993
O 0.04807 0.36947 1.24812
O -0.68315 -0.23318 -0.90965
O -2.17638 1.02640 0.53028
S -1.84655 -1.77234 1.20512
Ca 1.64131 0.22307 -0.60230
O 1.37787 2.60447 -0.94157
H 1.49603 3.04999 -0.10422
H 0.48021 2.83719 -1.21663
O 1.98630 -2.13068 -0.11150
H 1.35708 -2.66391 -0.59450
H 1.85395 -2.29112 0.82290
O 3.14581 0.64732 1.29088
H 2.84562 1.44300 1.73015
H 3.01834 -0.05877 1.92413
O 1.86923 -0.56346 -2.90652
H 1.31005 -1.34297 -2.96995
H 1.79291 -0.09500 -3.72784
O 1.66500 -1.46205 2.63480
H 1.44632 -2.01863 3.37107
H 0.86499 -0.98011 2.41342
O 0.02490 -2.56296 -2.18817
H -0.51891 -3.29281 -2.45470
H -0.55109 -1.93381 -1.74352
O -1.32703 3.06719 -1.29189
H -1.80428 2.87730 -2.08900
H -1.70673 2.48184 -0.63220
O 1.31535 2.74781 1.94310
H 0.61967 2.08711 1.89196
H 1.04648 3.38692 2.58996
O -4.69884 -0.12677 -0.66519
H -4.05053 0.42687 -0.24382
H -4.55653 -0.97325 -0.26185
36
Opt at HF/6-31G* level, Energy: -2456.7785194 Eh, ZPE: 0.291862 HARTREE/MOLECULE
S 0.48885 -1.01320 -0.92637
O -0.89827 -0.45670 -1.12721
O 0.90929 -0.40559 0.37909
O 1.38137 -0.54249 -1.98272
S 0.41277 -2.98100 -0.75848
Ca -0.96827 1.01645 0.86430
O -0.77121 2.92288 -0.60389
H -1.35775 2.83217 -1.35251
H 0.12123 2.93098 -0.97712
O -1.78171 -0.71854 2.35809
H -1.03927 -1.17695 2.75388
H -2.27760 -1.35689 1.84526
O -3.33343 1.02232 0.16054
H -3.37615 1.27144 -0.76222
H -3.66645 0.12722 0.19871
O 0.70491 1.58509 2.57409
H 0.85301 0.80557 3.10612
H 1.54603 1.73707 2.13318
O -3.08517 -1.85727 0.08383
H -3.35954 -2.75483 -0.05423
H -2.32202 -1.72527 -0.48196
O 0.89148 -1.34437 2.97833
H 1.31770 -2.12094 3.31615
H 1.08754 -1.30563 2.03830
O 1.73385 2.37120 -1.53269
H 2.31320 2.29200 -0.77945
H 1.67286 1.48836 -1.89560
O -2.37889 1.46340 -2.50077
H -1.78720 0.72050 -2.35949
H -2.59755 1.47693 -3.42310
O 3.11583 1.68713 1.00619
H 3.30756 0.83532 0.59989
H 3.95941 2.08722 1.17359
O 3.95401 -0.47662 -0.61530
H 4.09926 -1.36822 -0.32633
H 3.22132 -0.53872 -1.22831
39
Opt at HF/6-31G* level, Energy: -2532.8096759 Eh, ZPE: 0.318830 HARTREE/MOLECULE
S -0.96413 -0.60726 -0.82673
O 0.31580 -1.22646 -0.36249
O -0.75618 0.85769 -0.59661
O -2.06803 -1.07091 0.03139
S -1.27715 -0.95635 -2.74475
Ca 1.35924 0.79860 0.58640
O 0.75558 0.30385 2.85642
H 0.95790 -0.60636 3.07346
H -0.19753 0.40628 2.97559
O 2.55208 1.21772 -1.48676
H 2.00222 1.73366 -2.07767
H 2.73918 0.38198 -1.91503
O 3.08900 -0.90905 0.94505
H 2.70829 -1.59016 1.50225
H 3.28951 -1.32734 0.10984
O 0.67674 3.17123 0.53273
H 0.70702 3.46816 -0.37424
H -0.25398 3.22264 0.76745
O 2.63110 -1.60444 -1.85557
H 2.73796 -2.16096 -2.61583
H 1.71255 -1.68185 -1.58488
O 0.33557 2.71691 -2.37255
H 0.01241 2.93912 -3.23580
H -0.25789 2.04905 -2.02069
O -1.95564 0.54048 2.57280
H -2.13537 1.40444 2.21053
H -2.14450 -0.06963 1.86305
O 1.36825 -2.47375 2.63190
H 0.57742 -2.78270 2.17085
H 1.51980 -3.09418 3.33299
O -2.19126 2.98556 0.94171
H -2.58072 2.41701 0.27059
H -2.86063 3.62146 1.15895
O -3.86472 1.23720 -0.61267
H -3.79492 1.20047 -1.55880
H -3.55001 0.38172 -0.32843
O -1.02295 -3.39606 1.49516
H -0.91744 -4.02919 0.79698
H -1.45347 -2.65079 1.07505
42
Opt at HF/6-31G* level, Energy: -2608.8472820 Eh, ZPE: 0.346311 HARTREE/MOLECULE
S 0.95600 -1.07271 0.54802
O -0.52534 -0.87666 0.71727
O 1.47328 0.30033 0.28920
O 1.18228 -1.88780 -0.66506
S 1.75417 -1.85744 2.16795
Ca -0.74066 1.41403 -0.19492
O -2.45377 1.57425 -1.98219
H -3.27508 1.11479 -1.80551
H -2.03168 1.10435 -2.69425
O -0.32800 2.41484 2.01355
H 0.60126 2.56510 2.18185
H -0.64835 1.81928 2.68974
O -2.90373 1.19147 0.98742
H -3.61182 0.73011 0.54089
H -2.81957 0.82377 1.86395
O 0.96712 3.06974 -0.89225
H 1.52811 3.25926 -0.14261
H 1.55050 2.68019 -1.54522
O -1.48823 0.06678 3.21582
H -1.37247 -0.34723 4.06109
H -1.05129 -0.50028 2.57806
O 2.45984 2.50366 1.58733
H 3.24977 2.55817 2.10809
H 2.38013 1.59529 1.28418
O -0.04345 0.20604 -2.37853
H 0.77290 0.59730 -2.69319
H 0.20328 -0.67460 -2.09664
O -4.38049 -0.25275 -0.96379
H -3.87265 -1.07150 -0.87124
H -5.28805 -0.50122 -1.07757
O 2.49747 1.42615 -2.71156
H 2.97198 0.69617 -2.29395
H 2.94916 1.60126 -3.52684
O 3.66269 -0.92947 -1.79081
H 4.26961 -0.93947 -1.06197
H 2.88914 -1.39396 -1.46758
O -2.73983 -2.35690 -0.39783
H -2.27254 -2.99248 -0.93884
H -2.05092 -1.98271 0.14724
O -0.64324 -3.94153 -1.52470
H 0.04676 -3.34621 -1.23280
H -0.45945 -4.76900 -1.10095
45
Opt at HF/6-31G* level, Energy: -2684.8825441 Eh, ZPE: 0.373833 HARTREE/MOLECULE
S 0.89879 -0.76552 -1.01341
O -0.58729 -0.65831 -1.18501
O 1.11634 -0.41465 0.42671
O 1.56755 0.22469 -1.86647
S 1.52085 -2.60957 -1.35828
Ca -1.26083 0.15756 1.07924
O -2.92957 1.95372 1.47466
H -3.64775 1.98964 0.84391
H -2.41922 2.74747 1.35591
O -1.28188 -2.17372 1.85016
H -0.43194 -2.47853 2.16543
H -1.55330 -2.75455 1.14111
O -3.41100 -0.74513 0.26706
H -4.03815 -0.18734 -0.18659
H -3.36497 -1.58457 -0.18436
O 0.07038 0.46255 3.16044
H 0.48012 -0.36553 3.40229
H 0.80111 1.06367 3.01023
O -2.12360 -3.04626 -0.78512
H -1.98631 -3.89485 -1.18575
H -1.45813 -2.46802 -1.15976
O 1.42330 -2.10641 2.62891
H 2.09880 -2.75509 2.77558
H 1.59763 -1.71335 1.77166
O -0.31754 2.46759 0.52484
H 0.54684 2.53502 0.93849
H -0.17616 2.67676 -0.39983
O -4.47822 1.59606 -0.91302
H -3.76837 1.58383 -1.56628
H -5.26354 1.88573 -1.35762
O 2.11330 1.84456 1.73159
H 2.05633 1.06050 1.18522
H 3.02661 2.12673 1.66168
O 4.39162 0.32365 -1.30479
H 4.62865 -0.59481 -1.30651
H 3.48063 0.33793 -1.59780
O -2.27749 1.27816 -2.54461
H -1.59115 1.92920 -2.66492
H -1.80030 0.47755 -2.33585
O 0.25891 2.63932 -2.27016
H 0.75742 1.81401 -2.25149
H 0.78549 3.26461 -2.75037
O 4.80224 2.04278 0.91798
H 5.33393 2.76006 0.60243
H 4.74119 1.42168 0.18878
48
Opt at HF/6-31G* level, Energy: -2760.9037972 Eh, ZPE: 0.398901 HARTREE/MOLECULE
S -0.95480 -0.98926 -0.27876
O 0.49688 -1.24945 -0.03018
O -1.00585 0.44071 -0.70574
O -1.70754 -1.15246 0.97921
S -1.65011 -2.16297 -1.70998
Ca 1.48007 1.00849 -0.45095
O 3.23759 2.10832 0.91047
H 3.89428 1.52485 1.28916
H 2.75376 2.48647 1.63654
O 1.51917 0.44454 -2.83915
H 0.71105 0.65528 -3.30484
H 1.69656 -0.48555 -2.96882
O 3.48591 -0.39759 -0.71965
H 4.09532 -0.54765 -0.00121
H 3.37298 -1.21174 -1.20426
O 0.43547 3.08069 -1.33801
H 0.03719 2.91051 -2.18899
H -0.28773 3.36770 -0.77908
O 2.04148 -2.33539 -2.20302
H 1.86771 -3.11061 -2.72095
H 1.34022 -2.28832 -1.55304
O -1.05780 1.47646 -3.31319
H -1.72209 1.35529 -3.97857
H -1.34005 0.97785 -2.54497
O 0.53759 1.85625 1.75505
H -0.26209 2.35186 1.56087
H 0.28809 1.21093 2.41771
O 4.53415 -0.24342 1.90266
H 3.74927 -0.70793 2.21469
H 5.26776 -0.55251 2.41708
O -1.72249 2.88104 0.49773
H -1.80234 2.00677 0.11819
H -2.61161 3.12152 0.76500
O -4.37628 -0.02256 0.81201
H -4.77001 -0.50097 0.09425
H -3.51738 -0.42359 0.93676
O 2.11878 -1.48368 2.38634
H 1.42415 -1.20253 2.97620
H 1.65716 -1.74315 1.59277
O -0.37450 -0.35555 3.32032
H -0.88941 -0.71734 2.59240
H -0.90286 -0.45216 4.10187
O -4.45881 2.79728 1.12057
H -4.91293 2.98102 1.93109
H -4.53259 1.85061 0.98572
O -2.16090 -4.09955 1.54892
H -2.18358 -4.41397 0.65498
H -2.10302 -3.15588 1.45320
51
Opt at HF/6-31G* level, Energy: -2836.9418863 Eh, ZPE: 0.429103 HARTREE/MOLECULE
S -0.89730 1.02574 -0.36071
O 0.50726 0.62157 -0.66546
O -1.30926 0.11836 0.75079
O -1.74289 0.78477 -1.53870
S -0.96891 2.92816 0.19679
Ca 0.86979 -1.29627 0.80957
O 2.14439 -3.19919 -0.18381
H 2.82645 -2.94213 -0.80252
H 1.46335 -3.62310 -0.69570
O 1.15120 -0.26018 2.99115
H 0.34672 -0.20918 3.50234
H 1.48047 0.64493 2.93909
O 3.17264 -0.46251 0.51843
H 3.67685 -0.82386 -0.20582
H 3.35546 0.47825 0.52907
O -0.75802 -2.66113 2.10793
H -1.07049 -2.16025 2.85864
H -1.54724 -2.84109 1.59573
O 3.62530 2.35087 0.30296
H 4.44456 2.82772 0.31390
H 3.12365 2.68393 -0.45094
O -1.64546 -0.28047 3.51938
H -2.28359 0.12609 4.09018
H -1.73917 0.12379 2.65593
O -0.40907 -2.49917 -1.09892
H -1.32856 -2.59468 -0.83938
H -0.42371 -2.05983 -1.94997
O 3.80032 -1.67402 -2.00520
H 3.25061 -1.02675 -2.46100
H 4.58232 -1.78982 -2.52828
O -2.83405 -2.23503 0.23422
H -2.58430 -1.31908 0.35186
H -3.77230 -2.21824 0.03492
O -4.56539 1.10752 -1.18433
H -4.66004 1.91403 -0.69477
H -3.63176 1.04826 -1.38742
O 2.03032 0.27968 -2.97633
H 1.33886 -0.07038 -3.53244
H 1.57020 0.46812 -2.15666
O -0.61014 -0.84835 -3.47981
H -1.03898 -0.19156 -2.92046
H -1.21161 -1.02814 -4.19049
O -5.46380 -1.45419 -0.39002
H -6.04764 -1.75770 -1.07121
H -5.25539 -0.54357 -0.61066
O 2.10676 3.25461 -1.84285
H 1.22883 3.32963 -1.47676
H 2.05598 2.57300 -2.50407
O 1.71157 2.40610 2.50073
H 2.41662 2.52560 1.86915
H 0.92501 2.70370 2.05084
54
Opt at HF/6-31G* level, Energy:-2912.9730723419 Eh, ZPE: 0.457568 HARTREE/MOLECULE
S 0.43556 -0.17403 1.28559
O -0.61879 -0.72553 0.38355
O 0.59096 1.24549 0.85540
O 1.69091 -0.90521 1.05930
S -0.13851 -0.30601 3.17963
Ca -1.12652 1.12676 -1.12978
O -1.52181 0.62340 -3.55022
H -1.93743 -0.22349 -3.70405
H -0.61967 0.52921 -3.83903
O -2.44858 2.58247 0.29528
H -1.94032 3.25702 0.73988
H -2.92321 2.11267 0.99137
O -3.22880 -0.15734 -1.19740
H -3.31047 -0.81668 -1.88155
H -3.58343 -0.55224 -0.39948
O 0.10820 3.26207 -1.49872
H 0.01617 3.82425 -0.73178
H 1.05076 3.12984 -1.59245
O -4.11376 -1.51150 1.15528
H -4.93895 -1.94901 1.31725
H -3.41990 -2.12656 1.42123
O -0.14477 3.91196 1.31874
H 0.09873 4.45894 2.05337
H 0.19836 3.03405 1.49203
O 0.96746 0.27488 -2.33413
H 1.69267 0.84240 -2.06022
H 1.26642 -0.62149 -2.16131
O -2.51079 -2.08205 -3.18934
H -1.93369 -2.53232 -2.56227
H -2.95264 -2.75517 -3.68948
O 2.63733 2.05404 -1.00391
H 2.21783 1.77231 -0.19243
H 3.56651 1.82906 -0.91764
O 4.37276 -0.91295 1.70466
H 4.56573 -1.11404 2.61094
H 3.41637 -0.82872 1.64714
O -0.85894 -3.06921 -1.14215
H 0.05333 -3.20739 -1.38617
H -0.82493 -2.29423 -0.57959
O 1.91298 -2.24555 -1.40198
H 1.82734 -1.90331 -0.50933
H 2.84953 -2.39736 -1.50552
O 5.15846 0.87283 -0.50857
H 5.19227 0.06967 -1.01723
H 5.08626 0.56657 0.39092
O -2.04670 -3.22050 1.90137
H -1.45120 -2.63251 2.35969
H -1.58015 -3.50519 1.12345
O -3.35134 1.02023 2.39499
H -3.73908 0.19851 2.10401
H -2.53194 0.76929 2.81376
O 4.79724 -2.12491 -0.85290
H 5.49826 -2.75702 -0.93932
H 4.72170 -1.92844 0.08160
57
Opt at HF/6-31G* level, Energy: -2989.0050909360 Eh, ZPE: 0.484602 HARTREE/MOLECULE
S 0.52286 -0.12966 -1.28873
O -0.65979 0.61206 -0.76649
O 0.84614 -1.12321 -0.22525
O 1.64181 0.80425 -1.47236
S 0.07040 -1.04276 -2.99556
Ca -1.01272 -0.35583 1.46930
O -1.63964 1.19631 3.33626
H -2.16385 1.94524 3.05792
H -0.77695 1.54054 3.54408
O -2.11513 -2.47152 1.08527
H -1.65985 -3.28623 1.28625
H -2.49529 -2.55954 0.20433
O -3.25681 0.50474 0.90693
H -3.46417 1.39843 1.16685
H -3.61893 0.38319 0.02849
O 0.38464 -1.80864 2.90050
H 0.29823 -2.74086 2.70020
H 1.31842 -1.60853 2.85566
O -4.15610 0.27496 -1.79391
H -5.02135 0.43051 -2.14860
H -3.54331 0.78994 -2.33178
O -0.09504 -4.39050 1.71937
H -0.02718 -5.27793 2.04512
H 0.36631 -4.36297 0.87289
O 0.86843 1.25619 2.10382
H 1.66675 0.72494 2.15863
H 1.08190 1.98871 1.52053
O -2.93186 3.23211 1.71108
H -2.36679 3.40688 0.95000
H -3.48789 3.99167 1.82187
O 2.80365 -0.72978 1.84803
H 2.42153 -0.92516 0.99417
H 3.70872 -0.45885 1.67957
O 4.36852 0.82222 -1.93650
H 4.61694 0.58191 -2.81948
H 3.42235 0.66338 -1.87235
O -1.27185 3.34764 -0.54573
H -0.40303 3.71338 -0.39789
H -1.10456 2.41255 -0.66919
O 1.56713 3.14579 0.08728
H 1.57907 2.42567 -0.54655
H 2.47280 3.44518 0.12020
O 5.19969 0.41146 0.86818
H 5.10140 1.35553 0.93177
H 5.15045 0.24231 -0.06824
O -2.32233 1.73814 -3.30275
H -1.61878 1.10574 -3.42681
H -1.95000 2.43371 -2.77260
O -2.90052 -2.36251 -1.57420
H -3.45071 -1.59677 -1.72145
H -2.10226 -2.18405 -2.06451
O 4.48235 3.14280 -0.27089
H 5.10704 3.82268 -0.48556
H 4.50064 2.51747 -0.99627
O 1.15210 -3.92275 -0.70313
H 0.79007 -4.11909 -1.55772
H 1.17123 -2.96669 -0.66192
60
Opt at HF/6-31G* level, Energy: -3065.0309265, ZPE: 0.510517 HARTREE/MOLECULE
S -0.61684 -1.35102 -0.68514
O 0.41665 -1.36744 0.38172
O -0.58257 0.03469 -1.24220
O -1.93620 -1.63145 -0.10443
S -0.17532 -2.66483 -2.11800
Ca 1.23597 1.00592 0.33636
O 2.20446 2.55328 1.96652
H 2.22479 2.20230 2.85360
H 1.87231 3.45092 1.99316
O 2.72114 1.11721 -1.57081
H 2.48065 1.59924 -2.35794
H 3.04522 0.25124 -1.84190
O 3.03904 -0.24275 1.41587
H 3.21385 -0.08156 2.33830
H 3.27610 -1.14719 1.21101
O 0.32645 3.11717 -0.82307
H 0.60270 3.12935 -1.74185
H -0.63212 3.06390 -0.83113
O 3.63591 -2.87305 0.49024
H 4.37545 -3.43219 0.68802
H 2.85413 -3.43645 0.51586
O 1.23526 2.64273 -3.49573
H 1.39368 3.22532 -4.22644
H 0.67474 1.92740 -3.82200
O -0.78867 1.44925 1.69838
H -1.44877 1.85234 1.13364
H -1.24998 0.75174 2.16657
O 2.33097 0.54436 4.07018
H 1.61192 -0.08195 3.93879
H 2.59618 0.46676 4.97652
O -2.29994 2.19511 -0.56285
H -2.01629 1.35120 -0.91049
H -3.25950 2.17334 -0.55343
O -4.61357 -1.41913 -0.78107
H -4.90969 -2.10874 -1.36054
H -3.66045 -1.52461 -0.70703
O 0.42855 -1.37816 3.32427
H -0.51157 -1.27919 3.44970
H 0.52657 -1.51805 2.38557
O -2.29841 -0.79650 2.58977
H -2.18600 -1.21029 1.73244
H -3.23847 -0.65136 2.66731
O -5.02156 1.48302 -0.36923
H -5.17054 1.24298 0.53922
H -5.02636 0.64717 -0.82691
O 1.33353 -4.44915 0.50370
H 0.92057 -4.22146 -0.32703
H 0.76280 -4.06476 1.15749
O 3.22073 -1.55443 -2.11476
H 3.51398 -2.00499 -1.32608
H 2.35870 -1.91834 -2.29866
O -5.13987 -0.54046 1.88626
H -5.91050 -0.85931 2.33672
H -5.08176 -1.02884 1.06443
O -0.40202 0.50605 -4.05665
H -0.12817 -0.30777 -4.46057
H -0.60599 0.26406 -3.15330
O 1.17043 5.05776 1.21697
H 0.81421 4.61188 0.45175
H 1.82152 5.66322 0.88873
63
Opt at HF/6-31G* level, Energy: -3141.0642072234 Eh, ZPE: 0.539571 HARTREE/MOLECULE
S -0.04945 2.01651 0.11519
O -0.93339 0.82134 0.25026
O 0.70605 1.88514 -1.14494
O 0.88458 2.01329 1.26817
S -1.16679 3.66030 0.11358
Ca -1.33000 -1.16490 -0.99545
O -0.22907 -4.56706 0.45669
H -0.40572 -4.49351 1.39082
H 0.38740 -3.86326 0.27366
O -3.77043 -0.57912 -1.06529
H -3.99853 0.25894 -0.63830
H -4.32017 -1.24250 -0.66629
O -2.23608 -1.91119 1.19429
H -1.84775 -2.55726 1.78296
H -2.51357 -1.18362 1.75333
O -0.02126 -1.92187 -3.07854
H -0.30718 -1.31955 -3.75582
H 0.93430 -1.96357 -3.10425
O -2.71290 0.59467 2.42959
H -2.24142 0.83872 3.22081
H -2.10996 0.83951 1.72690
O -1.90795 0.16397 -3.07817
H -2.85772 0.19207 -3.07255
H -1.60193 1.06646 -3.23899
O 0.90815 -1.94110 -0.22845
H 1.56832 -1.90366 -0.92545
H 1.30887 -1.48831 0.52227
O -0.82332 -3.48921 3.11665
H -0.24508 -2.79395 3.45580
H -1.19860 -3.91635 3.87514
O 2.72452 -1.64733 -2.37880
H 2.90780 -0.70816 -2.42154
H 3.54254 -2.04132 -2.07365
O 3.62896 2.92427 1.28574
H 3.72544 3.85180 1.45088
H 2.68793 2.75961 1.23961
O 0.76169 -1.38999 4.00006
H 1.46266 -1.21258 3.37660
H 0.34457 -0.54179 4.13185
O 2.22918 -0.45912 1.70286
H 1.77655 0.38207 1.61823
H 3.11363 -0.29951 1.37023
O 3.19342 1.13433 -2.00769
H 3.51885 1.81388 -2.58369
H 2.36322 1.46094 -1.64289
O -0.27509 1.39205 3.83716
H 0.09593 1.68984 3.00353
H -0.12929 2.09893 4.45210
O -4.24369 1.79156 0.28702
H -4.09042 1.56998 1.20173
H -3.56587 2.43281 0.08538
O 4.61045 0.41903 0.37607
H 4.69585 1.22839 0.87642
H 4.21752 0.70705 -0.44823
O -0.87668 2.71556 -3.35122
H -1.41105 3.40952 -2.98307
H -0.19769 2.58435 -2.68922
O -1.92759 -3.51847 -1.49199
H -1.48498 -3.77302 -2.29325
H -1.55033 -4.06572 -0.79572
O 5.13615 -2.12178 -0.92101
H 5.49916 -2.83732 -0.41771
H 5.21095 -1.34185 -0.37534
5
Opt at HF/6-31G*, Energy: -1019.4621013463, ZPE: 0.015150 HARTREE/MOLECULE
S 0.39360 0.00002 -0.00000
O 0.85094 -0.73270 -1.19280
O 0.85038 1.39957 -0.03817
O 0.85097 -0.66658 1.23096
S -1.67046 -0.00016 0.00001
8
Opt at HF/6-31G*, Energy: -1095.5126092299, ZPE: 0.041990 HARTREE/MOLECULE
S -0.67552 0.25801 -0.00027
O -1.52058 0.33425 1.19693
O 0.36405 1.31400 0.03162
O -1.47205 0.35948 -1.22844
S 0.28924 -1.56369 0.00019
O 3.08669 0.55812 -0.00022
H 2.73704 -0.32916 -0.00669
H 2.24659 1.02839 0.01093
11
Opt at HF/6-31G*, Energy: -1171.5601410711, ZPE: 0.068700 HARTREE/MOLECULE
S 0.00228 -0.73588 0.02231
O -1.22315 -0.84343 -0.79413
O 1.19550 -0.81027 -0.84407
O 0.03772 -1.76649 1.05938
S -0.00383 1.11237 0.92877
O 3.18061 1.20800 -0.60683
H 2.54349 1.63590 -0.04225
H 2.67185 0.42029 -0.81884
O -3.18663 1.20145 -0.60734
H -2.54585 1.63588 -0.05205
H -2.68439 0.40531 -0.80270
14
Opt at HF/6-31G*, Energy: -1247.6030023916, ZPE: 0.096272 HARTREE/MOLECULE
S -0.30549 0.72555 0.06192
O -1.39343 0.70156 1.05439
O 0.99892 0.53290 0.74825
O -0.30209 1.96401 -0.70913
S -0.56761 -0.86219 -1.21292
O 3.77837 0.36959 -0.07293
H 3.55438 -0.55329 -0.01011
H 2.91540 0.76521 0.05861
O -3.66696 -0.94007 0.52169
H -3.12968 -1.29142 -0.18178
H -3.04583 -0.29651 0.87127
O 2.10578 -2.05468 0.65451
H 1.51084 -2.16284 -0.08420
H 1.76005 -1.22528 0.99563
17
Opt at HF/6-31G*, Energy: -1323.6456509860, ZPE: 0.122626 HARTREE/MOLECULE
S -0.21578 -0.07933 -0.67755
O -1.11027 0.84118 -1.38992
O 1.19808 0.27436 -0.93900
O -0.46962 -1.47421 -1.05543
S -0.54593 0.12281 1.33685
O 3.85372 -0.70221 -0.19445
H 3.72723 -0.00379 0.43958
H 2.98861 -0.72950 -0.60279
O -2.97892 2.42853 0.10012
H -2.58511 2.01180 0.85967
H -2.46309 2.00663 -0.58942
O 2.55358 1.72005 1.07789
H 1.86865 1.37005 1.64186
H 2.17769 1.49080 0.22476
O -1.70076 -3.22589 0.86192
H -1.32922 -2.83349 0.06994
H -1.57938 -2.49868 1.46350
20
Opt at HF/6-31G*, Energy: -1399.6889731157, ZPE: 0.151816 HARTREE/MOLECULE
S -0.54546 -0.29596 -0.58757
O 0.15495 0.86992 -1.17792
O 0.28356 -1.49974 -0.73549
O -1.86298 -0.47353 -1.20203
S -0.79424 0.08411 1.40591
O 2.92394 -2.01648 0.14694
H 2.93335 -1.42018 0.89100
H 2.00841 -1.97993 -0.14647
O -0.84084 3.37641 -0.08094
H -1.06155 2.83671 0.67077
H -0.48188 2.70678 -0.66333
O 2.68185 0.46305 1.82686
H 1.72728 0.39040 1.86331
H 2.84583 0.80219 0.94876
O -4.05308 -1.14933 0.54995
H -3.48723 -0.99579 -0.20802
H -3.45413 -0.90321 1.24668
O 3.00111 0.72360 -1.11379
H 3.09891 -0.21606 -0.98710
H 2.05116 0.83528 -1.22492
23
Opt at HF/6-31G*, Energy: -1475.7321419526, ZPE: 0.181270 HARTREE/MOLECULE
S 1.00329 0.47603 -0.48077
O 0.05370 -0.19146 -1.40690
O 0.50778 1.81579 -0.14654
O 2.34358 0.52420 -1.06704
S 1.07818 -0.63700 1.23358
O -2.11508 2.44137 0.78270
H -2.25582 1.70028 1.36933
H -1.19654 2.34371 0.51572
O -0.71129 -2.81099 -0.75882
H -0.24729 -2.67921 0.06354
H -0.44681 -2.00942 -1.21953
O -3.30154 -1.57169 -0.13926
H -2.51374 -2.08377 -0.32347
H -3.19529 -0.78429 -0.67641
O 4.58487 -0.37899 0.50728
H 4.01735 -0.00245 -0.16643
H 3.92493 -0.66720 1.12851
O -2.61382 0.82596 -1.61254
H -2.59943 1.46914 -0.90493
H -1.69334 0.55599 -1.67772
O -2.26573 -0.14007 2.22833
H -1.32630 -0.24532 2.07624
H -2.67399 -0.65019 1.52910
26
Opt at HF/6-31G*, Energy: -1551.7717716157, ZPE: 0.208930 HARTREE/MOLECULE
S -0.75956 0.49664 -0.45972
O 0.47382 0.98474 -1.11583
O -0.93130 -0.94617 -0.73753
O -1.92539 1.25781 -0.89641
S -0.53352 0.71033 1.55690
O 1.26623 -2.81367 -0.54794
H 1.62838 -2.52771 0.28936
H 0.47272 -2.28190 -0.64370
O 2.14354 2.62353 0.45274
H 1.60772 2.36844 1.19830
H 1.62292 2.24660 -0.26121
O 4.00210 0.35500 0.23931
H 3.49444 1.15688 0.36349
H 3.65656 -0.01501 -0.57498
O -4.71141 0.31917 -0.46942
H -4.40467 -0.42900 0.03437
H -3.89017 0.75593 -0.69301
O 2.58488 -0.71255 -2.05775
H 2.27033 -1.53797 -1.69005
H 1.84476 -0.12000 -1.90710
O 2.28051 -1.41824 1.84477
H 1.47964 -0.89500 1.86459
H 2.91693 -0.85974 1.39875
O -3.07490 -1.74917 1.01365
H -2.69039 -1.12238 1.61905
H -2.44473 -1.70783 0.29200
29
Opt at HF/6-31G*, Energy: -1627.8084738543, ZPE: 0.234955 HARTREE/MOLECULE
S 0.75112 0.34625 0.02766
O -0.34869 1.30328 0.30849
O 0.79433 -0.68713 1.07914
O 2.02934 1.05840 -0.06136
S 0.37254 -0.57552 -1.74402
O -1.54942 -2.12798 2.01385
H -1.93787 -2.34270 1.16701
H -0.71049 -1.72502 1.78422
O -2.10757 1.82615 -1.88626
H -1.62793 1.15538 -2.36322
H -1.56098 1.90031 -1.10217
O -4.09782 0.24157 -0.43099
H -3.55693 0.79240 -0.99656
H -3.73169 0.38185 0.44395
O 4.65411 -0.41330 -0.04326
H 4.21121 -1.25523 0.00498
H 3.92097 0.19847 -0.07286
O -2.59187 0.57816 2.01602
H -2.36130 -0.33200 2.20052
H -1.81441 0.91109 1.56520
O -2.59253 -2.26049 -0.73447
H -1.76448 -1.91100 -1.06032
H -3.17053 -1.49865 -0.68900
O 2.64934 -2.66738 0.05159
H 2.26172 -2.44693 -0.78992
H 2.11629 -2.13445 0.64253
O 1.37269 3.73183 0.97230
H 0.52907 3.29343 0.94074
H 1.92877 3.03227 0.63821
32
Opt at HF/6-31G*, Energy: -1703.8425096126, ZPE: 0.261916 HARTREE/MOLECULE
S 0.61326 0.04492 -0.09260
O -0.18312 -1.14718 -0.48258
O 0.31924 1.16376 -1.00437
O 2.04618 -0.28994 -0.12636
S 0.09798 0.59520 1.78788
O -2.36775 2.02214 -1.73408
H -2.75668 2.03218 -0.86044
H -1.44169 1.84131 -1.56962
O -1.71581 -2.35601 1.63622
H -1.38928 -1.66484 2.20390
H -1.19360 -2.19637 0.84940
O -4.10701 -1.17345 0.44413
H -3.42304 -1.63548 0.92845
H -3.75883 -1.12046 -0.44740
O 4.10178 1.96325 -0.15850
H 3.42623 2.62374 -0.03656
H 3.59980 1.15170 -0.15703
O -2.66003 -0.84134 -2.03643
H -2.68304 0.11186 -2.11768
H -1.80165 -1.00694 -1.64605
O -3.26462 1.56778 1.02461
H -2.36407 1.40705 1.29990
H -3.63622 0.69419 0.89907
O 1.53816 3.48941 0.23088
H 1.29793 3.06798 1.05001
H 1.14384 2.89387 -0.40647
O 3.28332 -2.92384 0.82529
H 2.88277 -3.18128 0.00161
H 2.96654 -2.03082 0.92813
O 1.94517 -2.66949 -1.86497
H 1.07298 -2.47773 -1.52651
H 2.38900 -1.85308 -1.65451
35
Opt at HF/6-31G*, Energy: -1779.8806390891, ZPE: 0.291462 HARTREE/MOLECULE
S 0.44569 0.57855 -0.21530
O 0.00221 -0.74144 -0.74396
O -0.22339 1.65946 -0.95456
O 1.90436 0.68414 -0.31949
S -0.09203 0.70270 1.73675
O -3.12223 1.68963 -1.38573
H -3.41448 1.47308 -0.50140
H -2.17463 1.79695 -1.29862
O -0.69839 -2.60267 1.22915
H -0.58640 -1.94111 1.90639
H -0.48415 -2.08726 0.44559
O -3.55172 -2.16059 0.40958
H -2.71650 -2.44375 0.77434
H -3.33510 -1.88478 -0.48331
O 3.20209 3.45772 -0.25187
H 2.38177 3.85683 0.02189
H 2.96645 2.53750 -0.34081
O -2.59336 -1.06293 -2.07808
H -2.91027 -0.16183 -2.01643
H -1.67998 -0.99141 -1.80199
O -3.61372 0.63629 1.31464
H -2.68838 0.75057 1.52319
H -3.69341 -0.29100 1.09183
O 0.35929 4.07624 0.54019
H 0.32268 3.51172 1.30555
H 0.10239 3.46915 -0.15372
O 3.80172 -1.42933 0.32175
H 3.28402 -2.09360 0.76679
H 3.23184 -0.66127 0.26647
O 2.11711 -2.49780 -1.83792
H 1.40148 -1.88408 -1.67295
H 2.86610 -2.07812 -1.42151
O 1.96404 -3.87029 0.75890
H 1.10793 -3.57793 1.06209
H 1.97251 -3.64014 -0.16877
38
Opt at HF/6-31G*, Energy: -1855.9130185293, ZPE: 0.318344 HARTREE/MOLECULE
S -0.37286 0.00069 -0.23388
O 0.94043 0.46676 -0.75286
O -0.80774 -1.19206 -0.96843
O -1.36125 1.08538 -0.35188
S -0.16744 -0.45644 1.73148
O 0.93703 -3.54601 -1.24684
H 1.27091 -3.62335 -0.35431
H 0.26114 -2.87069 -1.18859
O 2.82033 1.09774 1.23063
H 2.21915 0.80531 1.91001
H 2.29445 0.92406 0.44451
O 4.20890 -1.48070 0.53495
H 3.92549 -0.63088 0.86324
H 3.87520 -1.50728 -0.36406
O -6.10679 -0.32594 -0.25911
H -5.49937 -0.91279 -0.70008
H -5.54839 0.09661 0.38512
O 2.80107 -1.47100 -1.97884
H 2.27453 -2.26655 -1.89769
H 2.18551 -0.77657 -1.74818
O 2.03337 -3.22631 1.46260
H 1.36925 -2.56384 1.64128
H 2.81522 -2.72283 1.23623
O -3.64029 -1.97492 -0.57069
H -3.62067 -1.47595 0.23901
H -2.77095 -1.81210 -0.93322
O -0.78633 3.92091 0.03116
H 0.04004 3.94646 0.50495
H -1.04478 2.99890 0.02465
O 1.14789 3.13013 -2.02012
H 1.07384 2.20153 -1.80206
H 0.35482 3.50676 -1.64636
O 2.22094 3.95344 0.59459
H 2.49924 3.11461 0.95422
H 2.08859 3.77598 -0.33505
O -3.58559 0.40435 1.31218
H -2.95091 0.12399 1.96370
H -3.01700 0.76731 0.63009
41
Opt at HF/6-31G*, Energy: -1931.9447377247, ZPE: 0.343567 HARTREE/MOLECULE
S -0.33338 -0.13443 0.28952
O 1.09479 -0.36303 0.61428
O -0.89307 0.90408 1.17149
O -1.08548 -1.39287 0.43324
S -0.46861 0.49400 -1.63248
O 0.55689 3.49738 1.48292
H 0.75017 3.69963 0.56833
H -0.01758 2.73468 1.44305
O 2.80248 -0.50264 -1.62946
H 2.08923 -0.27878 -2.21968
H 2.35031 -0.48572 -0.78202
O 3.86326 2.19711 -0.85782
H 3.68580 1.33686 -1.23006
H 3.66036 2.09574 0.07417
O -5.53499 0.42605 -0.93945
H -4.93952 1.06795 -0.56171
H -4.97496 -0.33198 -1.08548
O 2.82264 1.75136 1.78865
H 2.16856 2.44788 1.84930
H 2.30038 0.97989 1.57799
O 1.33023 3.57265 -1.34374
H 0.77818 2.81621 -1.52514
H 2.21269 3.21058 -1.26032
O -3.25117 2.17408 -0.08662
H -2.74957 2.05134 -0.88479
H -2.67691 1.78153 0.56689
O 0.04691 -4.04683 -0.20675
H 0.77267 -3.89055 -0.80453
H -0.40039 -3.20577 -0.12420
O 2.09131 -3.01199 1.59180
H 1.79737 -2.10827 1.49454
H 1.33756 -3.52086 1.30176
O 2.85800 -3.45448 -1.20926
H 2.92207 -2.55713 -1.52631
H 2.85860 -3.36471 -0.25798
O -3.36591 -1.58126 -1.42828
H -2.81753 -1.03464 -1.98027
H -2.81992 -1.67643 -0.65094
O -2.02702 -0.90197 3.33193
H -1.90137 -1.47677 2.58533
H -1.71647 -0.07455 2.97982
44
Opt at HF/6-31G*, Energy: -2007.9801929296, ZPE: 0.371309 HARTREE/MOLECULE
S 0.36885 -0.00341 -0.44646
O -1.03233 0.00386 -0.92224
O 1.07506 1.20027 -0.91433
O 1.06247 -1.21413 -0.91551
S 0.35411 -0.00427 1.58363
O 0.08880 3.97285 -0.84731
H -0.17880 4.00737 0.06993
H 0.55059 3.13995 -0.91979
O -3.03973 0.01581 1.10180
H -2.37510 0.01120 1.78361
H -2.49572 0.01355 0.31036
O -3.59567 2.87404 0.74247
H -3.63367 1.94573 0.95954
H -3.28193 2.88239 -0.16380
O 5.56871 -0.01123 1.17887
H 4.99592 0.73605 1.02877
H 4.99528 -0.75644 1.02104
O -2.26634 2.61290 -1.79494
H -1.52917 3.20076 -1.62831
H -1.88686 1.74128 -1.70398
O -0.96557 3.47455 1.83779
H -0.57994 2.60400 1.87236
H -1.87332 3.33723 1.56468
O 3.32399 1.93986 0.85816
H 2.76708 1.60467 1.55129
H 2.79696 1.77091 0.08074
O 0.05509 -3.98030 -0.83402
H -0.21597 -4.00952 0.08234
H 0.52432 -3.15172 -0.90806
O -2.28472 -2.59776 -1.79108
H -1.89705 -1.72962 -1.70083
H -1.55373 -3.19251 -1.62215
O -3.62220 -2.83747 0.74386
H -3.65038 -1.90824 0.95852
H -3.30629 -2.85197 -0.16150
O 3.31975 -1.95675 0.84573
H 2.76644 -1.62236 1.54206
H 2.78891 -1.78746 0.07089
O 2.17810 -0.01905 -3.51344
H 1.93983 -0.74866 -2.95232
H 1.95500 0.72066 -2.95953
O -1.00235 -3.46471 1.84848
H -1.90761 -3.31679 1.57246
H -0.60566 -2.59899 1.88026
47
Opt at HF/6-31G*, Energy: -2084.0124329197, ZPE: 0.399470 HARTREE/MOLECULE
S 0.33849 0.55837 0.35727
O 0.80573 -0.73697 0.90119
O 1.30593 1.61898 0.67597
O -0.98077 0.88279 0.92535
S 0.15431 0.40302 -1.65486
O 4.21280 1.26568 0.12319
H 4.16448 0.89304 -0.75622
H 3.31609 1.53148 0.31823
O 0.71467 -2.95804 -0.82167
H 0.53076 -2.42778 -1.58986
H 0.74178 -2.29411 -0.12720
O 3.69649 -2.78639 -0.99817
H 2.77875 -3.04546 -1.00088
H 3.81872 -2.36924 -0.14304
O -2.30063 4.90248 -1.02575
H -1.36433 4.73319 -0.95516
H -2.69989 4.06203 -0.82510
O 3.69130 -1.25392 1.42616
H 4.05477 -0.42143 1.12400
H 2.75105 -1.08834 1.45035
O 3.65206 -0.19846 -2.35291
H 2.72246 0.00667 -2.30417
H 3.72518 -1.08871 -2.00758
O 0.53435 3.93443 -0.99246
H 0.45387 3.26506 -1.66263
H 0.80869 3.42514 -0.23295
O -4.53149 -0.61773 -0.27057
H -4.09929 -1.01969 -1.02364
H -4.19129 0.27360 -0.25955
O -3.29097 -2.51554 1.59060
H -2.67671 -2.04714 2.15071
H -3.74814 -1.84314 1.08464
O -2.07296 -3.95630 -0.59839
H -1.13443 -3.79008 -0.55295
H -2.44854 -3.57334 0.19653
O -3.02760 1.95395 -0.64604
H -2.61594 1.72035 -1.47026
H -2.35810 1.70447 -0.00335
O 0.79433 1.56220 3.91368
H 0.16335 0.85513 3.85120
H 1.02688 1.74821 3.00966
O -2.78489 -1.74888 -2.29602
H -2.58624 -2.56438 -1.83234
H -2.03937 -1.18035 -2.12595
O -1.23003 -0.89301 3.07354
H -0.44516 -1.27095 2.68827
H -1.40107 -0.17743 2.45999
50
Opt at HF/6-31G*, Energy: -2160.0450947649, ZPE: 0.428232 HARTREE/MOLECULE
S -0.45317 0.26861 -0.42093
O -0.42585 -1.13878 -0.88044
O -1.72384 0.89943 -0.79833
O 0.67675 1.00290 -1.01828
S -0.24469 0.29558 1.59428
O -4.34993 -0.39219 -0.21444
H -4.19356 -0.67328 0.68614
H -3.60297 0.16544 -0.42268
O 0.33954 -3.11377 0.97576
H 0.32016 -2.52212 1.72024
H 0.11101 -2.52683 0.24980
O -2.51998 -3.95545 1.12814
H -1.56864 -3.89376 1.14654
H -2.75640 -3.64910 0.25034
O 0.61675 4.97169 0.46777
H 0.07062 4.68833 1.19767
H 1.30149 4.31049 0.40806
O -2.97148 -2.63652 -1.37522
H -3.60060 -1.96207 -1.11776
H -2.14305 -2.16382 -1.41452
O -3.36270 -1.43413 2.33659
H -2.55825 -0.92694 2.27722
H -3.12425 -2.31298 2.04008
O -1.43318 3.70215 2.18467
H -1.17312 2.78576 2.21162
H -1.89826 3.78111 1.35235
O 4.64563 0.63658 0.28651
H 4.32505 0.17204 1.05919
H 4.05135 1.37821 0.20586
O 4.07040 -1.65149 -1.45763
H 3.34470 -1.41168 -2.02954
H 4.31140 -0.84969 -0.99348
O 3.29374 -3.23848 0.83042
H 2.35100 -3.37219 0.76737
H 3.55733 -2.82033 0.00877
O 2.37370 2.56837 0.51865
H 2.07854 2.23657 1.35920
H 1.81121 2.09234 -0.10040
O -1.00626 0.60226 -4.16142
H -0.17587 0.17809 -3.97869
H -1.36280 0.80235 -3.30308
O 3.22606 -0.81706 2.35980
H 3.30775 -1.68481 1.95900
H 2.34080 -0.53207 2.15364
O 1.62411 -0.79437 -2.96440
H 0.99051 -1.35616 -2.52682
H 1.53945 0.00357 -2.44226
O -1.97355 3.84734 -0.64272
H -1.08680 4.19658 -0.65120
H -1.88563 2.91129 -0.81621
53
Opt at HF/6-31G*, Energy: -2236.0865456775, ZPE: 0.457393 HARTREE/MOLECULE
S -0.11596 0.36352 -0.10818
O -0.82326 -0.72757 -0.82004
O -0.99282 1.53949 0.01235
O 1.11828 0.70877 -0.83431
S 0.36210 -0.27790 1.74980
O -3.53050 1.20854 1.37275
H -3.50047 0.60174 2.11269
H -2.61476 1.36273 1.14260
O -0.57093 -3.30017 0.36806
H -0.23837 -2.89273 1.16188
H -0.67067 -2.53791 -0.20586
O -3.42930 -3.02482 1.21293
H -2.56052 -3.32117 0.95333
H -3.68025 -2.40057 0.53223
O 2.32904 3.35122 -1.43081
H 3.14563 3.15753 -0.97047
H 1.85518 2.52348 -1.41254
O -3.72795 -0.83995 -0.67921
H -3.84737 -0.13534 -0.04226
H -2.79920 -0.78145 -0.90397
O -2.90472 -0.94349 3.18203
H -1.98491 -0.78062 2.99276
H -3.13396 -1.69715 2.63680
O 2.52398 2.57278 2.36472
H 1.89630 3.17329 1.95996
H 2.07061 1.73519 2.35623
O 3.77356 -0.40581 -0.55291
H 3.79485 -1.00007 0.19845
H 2.87778 -0.06753 -0.57664
O 3.04437 -2.56364 -2.45024
H 2.28616 -2.13647 -2.84743
H 3.46056 -1.87411 -1.93614
O 2.20717 -4.24757 -0.26870
H 1.27064 -4.08895 -0.18337
H 2.47613 -3.78901 -1.06681
O 4.50880 2.38212 0.24232
H 3.95797 2.44672 1.02354
H 4.46317 1.46470 -0.01721
O -3.53157 2.72800 -1.20344
H -2.62535 2.43782 -1.14442
H -3.89768 2.48277 -0.36088
O 3.32715 -2.31438 1.55724
H 3.01830 -3.04951 1.02472
H 2.54058 -1.82753 1.78358
O 0.79337 -0.91448 -3.29251
H 0.07196 -1.11472 -2.70231
H 1.14800 -0.13180 -2.88312
O 0.59623 4.02884 0.78216
H 1.14799 4.02091 0.00035
H -0.03021 3.32527 0.63028
O -5.22304 0.79713 -2.75309
H -4.71464 1.54517 -2.45240
H -4.86392 0.07759 -2.24344