Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6327,.538,-.737;.8978,1.7672,.3864;1.0358,.8973,-1.5326;-.8911,1.0131,-.5897;.2461,-.9823,-1.1371;1.7581,-.2549,.2097;-2.2725,-1.4414,.363;-2.2533,-.485,.1882;1.0748,2.4598,1.0707;1.492,1.9697,1.7816;-1.5374,-1.7654,-.1827;1.7425,-1.2804,1.3507;-.0087,-1.9373,-1.3075;.6093,-2.4357,-.7654;-1.8448,1.2675,-.4033;-1.7909,1.7829,.4066;2.3534,-.7641,.8191; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 281.6921376885 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.982e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6327,.538,-.737;.8978,1.7672,.3864;1.0358,.8973,-1.5326;-.8911,1.0131,-.5897;.2461,-.9823,-1.1371;1.7581,-.2549,.2097;-2.2725,-1.4414,.363;-2.2533,-.485,.1882;1.0748,2.4598,1.0707;1.492,1.9697,1.7816;-1.5374,-1.7654,-.1827;1.7425,-1.2804,1.3507;-.0087,-1.9373,-1.3075;.6093,-2.4357,-.7654;-1.8448,1.2675,-.4033;-1.7909,1.7829,.4066;2.3534,-.7641,.8191; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1262 GEPOL Volume 698.2856 GEPOL Surface-area 588.6398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22121908 281.69213769 -738.91335677 -1202.35414115 463.44078438 -0.12915577 -911.71504968 454.49383060 2.00600094 30.000007763570 30.000007763570 60.000015527140 -30.033868665514 -2.679170021676 -32.713038687190 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4887 -529.4572 -529.2534 -529.2158 -529.1478 -528.5079 -29.6417 -29.3731 -29.3054 -29.1680 -29.0375 -27.3048 -15.3813 -15.3237 -15.1846 -15.0509 -14.8634 -12.8366 -12.0995 -12.0663 -11.7179 -11.4716 -11.0747 -9.4952 -9.4557 -9.4100 -9.3439 -9.3033 -8.4213 -8.3661 3.3421 4.6494 5.1599 5.6229 6.2874 6.9396 8.6798 8.9902 9.9373 10.2658 10.4103 22.6382 23.4833 23.5142 23.7530 24.9871 25.3064 25.5012 25.9373 26.2222 26.5507 26.9009 27.0145 27.2179 27.4332 28.0511 29.5176 29.5470 30.3316 30.7556 32.2067 33.0189 33.6515 33.6855 34.4296 34.4985 35.5742 36.3564 37.7697 40.3070 46.8233 48.1555 48.4900 48.6201 48.9035 49.0784 49.3289 49.3588 49.4081 49.5708 49.6460 49.7894 49.9206 50.1507 50.3064 50.3817 50.5776 50.7126 51.5488 51.5962 53.2021 54.2942 54.9938 55.1719 58.5057 69.0555 69.2867 69.5786 70.0464 70.4045 71.7661 74.7859 75.4310 76.6594 77.6705 77.7680 686.4199 691.9343 693.2607 694.4693 694.8891 698.2125 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.956456 0.435811 0.414738 0.446362 0.443455 0.437030 -0.985134 0.425769 -0.973671 0.432047 0.425086 0.434973 -0.943532 0.439421 -0.944807 0.439927 -0.971021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9565 0.5642 0.5853 0.5536 0.5565 0.5630 8.9851 0.5742 8.9737 0.5680 0.5749 0.5650 8.9435 0.5606 8.9448 0.5601 8.9710 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9565 0.4358 0.4147 0.4464 0.4435 0.4370 -0.9851 0.4258 -0.9737 0.4320 0.4251 0.4350 -0.9435 0.4394 -0.9448 0.4399 -0.9710 1.6576 0.8502 0.8053 0.8364 0.8404 0.8495 1.4755 0.8474 1.4841 0.8012 0.8476 0.7955 1.5704 0.7955 1.5695 0.7932 1.4931 1.6576 0.8502 0.8053 0.8364 0.8404 0.8495 1.4755 0.8474 1.4841 0.8012 0.8476 0.7955 1.5704 0.7955 1.5695 0.7932 1.4931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1840 0.7966 0.2134 0.2112 0.1859 0.6522 0.6114 0.6147 0.6487 0.7190 0.7213 0.1337 0.7969 0.1315 0.7973 0.7854 0.7870 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005630529 -457.182682046668 1.20026 -0.17258 1.02768 0.00169 -0.12798 -0.12629 0.39745 0.08740 0.48485 1.14331 2.90606 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.63,.5357,-.7378;.924,1.7721,.3729;1.0321,.8945,-1.5345;-.8902,1.0154,-.587;.2335,-.9814,-1.1353;1.756,-.251,.2146;-2.2769,-1.4419,.3565;-2.2541,-.4849,.184;1.0586,2.4547,1.0795;1.4952,1.9661,1.7816;-1.5345,-1.7665,-.1807;1.7495,-1.2837,1.35;-.0069,-1.94,-1.3088;.6103,-2.4317,-.7593;-1.845,1.2687,-.4032;-1.7934,1.7824,.4079;2.3556,-.7597,.82; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 281.6628416801 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.979e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.63,.5357,-.7378;.924,1.7721,.3729;1.0321,.8945,-1.5345;-.8902,1.0154,-.587;.2335,-.9814,-1.1353;1.756,-.251,.2146;-2.2769,-1.4419,.3565;-2.2541,-.4849,.184;1.0586,2.4547,1.0795;1.4952,1.9661,1.7816;-1.5345,-1.7665,-.1807;1.7495,-1.2837,1.35;-.0069,-1.94,-1.3088;.6103,-2.4317,-.7593;-1.845,1.2687,-.4032;-1.7934,1.7824,.4079;2.3556,-.7597,.82; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1260 GEPOL Volume 698.5569 GEPOL Surface-area 589.1049 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22121184 281.66284168 -738.88405352 -1202.30437941 463.42032589 -0.12914013 -911.70657774 454.48536590 2.00601966 30.000010822751 30.000010822751 60.000021645502 -30.032559189466 -2.679065636853 -32.711624826319 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4918 -529.4552 -529.2531 -529.2318 -529.1560 -528.5132 -29.6379 -29.3691 -29.2977 -29.1594 -29.0326 -27.3068 -15.3816 -15.3168 -15.1806 -15.0455 -14.8556 -12.8341 -12.0952 -12.0597 -11.7247 -11.4720 -11.0751 -9.4957 -9.4516 -9.3990 -9.3498 -9.3076 -8.4310 -8.3624 3.3372 4.6471 5.1499 5.6143 6.2871 6.9411 8.6686 8.9837 9.9225 10.2162 10.4328 22.6459 23.5058 23.5261 23.7463 24.9712 25.3016 25.5022 25.9121 26.2240 26.5420 26.8908 27.0093 27.1964 27.4716 28.0187 29.5263 29.5605 30.3273 30.7487 32.2191 32.9973 33.6428 33.7074 34.3851 34.4717 35.5609 36.3332 37.8163 40.3414 46.8077 48.1568 48.4921 48.6235 48.8981 49.0748 49.3291 49.3591 49.4172 49.5852 49.6474 49.7932 49.9471 50.1683 50.3280 50.3851 50.5578 50.7254 51.4999 51.5941 53.2050 54.2292 54.9974 55.1739 58.4353 69.0205 69.3231 69.5489 69.9303 70.4047 71.7955 74.7386 75.3627 76.6539 77.6711 77.7122 686.4132 691.8905 693.1945 694.5286 694.8423 698.2176 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.956177 0.435712 0.414867 0.446173 0.443560 0.437172 -0.985047 0.425739 -0.973204 0.432038 0.424942 0.435100 -0.943850 0.439379 -0.944985 0.439566 -0.970985 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9562 0.5643 0.5851 0.5538 0.5564 0.5628 8.9850 0.5743 8.9732 0.5680 0.5751 0.5649 8.9438 0.5606 8.9450 0.5604 8.9710 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9562 0.4357 0.4149 0.4462 0.4436 0.4372 -0.9850 0.4257 -0.9732 0.4320 0.4249 0.4351 -0.9438 0.4394 -0.9450 0.4396 -0.9710 1.6581 0.8497 0.8052 0.8365 0.8404 0.8493 1.4754 0.8475 1.4847 0.8013 0.8476 0.7954 1.5700 0.7956 1.5691 0.7937 1.4932 1.6581 0.8497 0.8052 0.8365 0.8404 0.8493 1.4754 0.8475 1.4847 0.8013 0.8476 0.7954 1.5700 0.7956 1.5691 0.7937 1.4932 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1840 0.7965 0.2140 0.2114 0.1855 0.6522 0.6111 0.6144 0.6488 0.7188 0.7214 0.1340 0.7967 0.1315 0.7972 0.7854 0.7872 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005629994 -457.182663270968 1.24650 -0.16946 1.07705 0.01350 -0.12746 -0.11395 0.39451 0.08818 0.48269 1.18575 3.01394 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6296,.536,-.739;.9071,1.7672,.3816;1.0317,.8963,-1.5351;-.8902,1.0148,-.587;.236,-.9815,-1.135;1.7557,-.2511,.2142;-2.2768,-1.4415,.3566;-2.2558,-.4849,.1808;1.076,2.4572,1.0716;1.4927,1.9656,1.7837;-1.5362,-1.7671,-.1826;1.7526,-1.2846,1.3492;-.0069,-1.9396,-1.3075;.6094,-2.4322,-.7578;-1.8449,1.269,-.4032;-1.793,1.7816,.4086;2.3567,-.7563,.8212; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 281.6348562419 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.982e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6296,.536,-.739;.9071,1.7672,.3816;1.0317,.8963,-1.5351;-.8902,1.0148,-.587;.236,-.9815,-1.135;1.7557,-.2511,.2142;-2.2768,-1.4415,.3566;-2.2558,-.4849,.1808;1.076,2.4572,1.0716;1.4927,1.9656,1.7837;-1.5362,-1.7671,-.1826;1.7526,-1.2846,1.3492;-.0069,-1.9396,-1.3075;.6094,-2.4322,-.7578;-1.8449,1.269,-.4032;-1.793,1.7816,.4086;2.3567,-.7563,.8212; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1258 GEPOL Volume 698.4595 GEPOL Surface-area 588.9205 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22125946 281.63485624 -738.85611570 -1202.24007099 463.38395529 -0.12927611 -911.70637381 454.48511436 2.00602032 30.000008552174 30.000008552174 60.000017104347 -30.032702628470 -2.679089846955 -32.711792475425 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4886 -529.4558 -529.2529 -529.2221 -529.1537 -528.5118 -29.6370 -29.3683 -29.2989 -29.1608 -29.0304 -27.3056 -15.3806 -15.3195 -15.1864 -15.0449 -14.8586 -12.8368 -12.0975 -12.0573 -11.7173 -11.4688 -11.0740 -9.4940 -9.4534 -9.4072 -9.3433 -9.3038 -8.4263 -8.3652 3.3374 4.6429 5.1510 5.6179 6.2860 6.9422 8.6751 8.9847 9.9310 10.2500 10.4308 22.6417 23.5027 23.5172 23.7523 24.9839 25.3062 25.5026 25.9229 26.2144 26.5449 26.8951 27.0140 27.2221 27.4426 28.0280 29.5193 29.5502 30.3159 30.7589 32.2012 33.0051 33.6439 33.7013 34.4219 34.4929 35.5794 36.3169 37.7779 40.3174 46.8095 48.1574 48.4895 48.6222 48.9068 49.0796 49.3311 49.3596 49.4166 49.5752 49.6490 49.7907 49.9350 50.1595 50.3136 50.3856 50.5749 50.7088 51.5261 51.5921 53.1998 54.2958 54.9925 55.1700 58.4976 69.0275 69.3083 69.5665 69.9985 70.4087 71.7507 74.7421 75.3916 76.6873 77.6828 77.7721 686.4096 691.9356 693.2381 694.4997 694.8778 698.2213 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.956351 0.435830 0.414809 0.446468 0.443611 0.437126 -0.985155 0.425739 -0.973451 0.431991 0.424952 0.435138 -0.943867 0.439387 -0.945049 0.439788 -0.970965 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9564 0.5642 0.5852 0.5535 0.5564 0.5629 8.9852 0.5743 8.9735 0.5680 0.5750 0.5649 8.9439 0.5606 8.9450 0.5602 8.9710 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9564 0.4358 0.4148 0.4465 0.4436 0.4371 -0.9852 0.4257 -0.9735 0.4320 0.4250 0.4351 -0.9439 0.4394 -0.9450 0.4398 -0.9710 1.6576 0.8500 0.8053 0.8362 0.8403 0.8494 1.4753 0.8475 1.4843 0.8014 0.8476 0.7954 1.5700 0.7955 1.5691 0.7933 1.4932 1.6576 0.8500 0.8053 0.8362 0.8403 0.8494 1.4753 0.8475 1.4843 0.8014 0.8476 0.7954 1.5700 0.7955 1.5691 0.7933 1.4932 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1837 0.7965 0.2138 0.2116 0.1853 0.6523 0.6107 0.6142 0.6489 0.7187 0.7212 0.1340 0.7967 0.1316 0.7972 0.7854 0.7872 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005629771 -457.182714444039 1.20306 -0.16899 1.03407 -0.00422 -0.12692 -0.13114 0.40972 0.08833 0.49805 1.15523 2.93636 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6266,.537,-.739;.9102,1.7678,.3804;1.0272,.8963,-1.5363;-.8917,1.0136,-.5875;.2459,-.9824,-1.133;1.7558,-.2504,.2136;-2.2815,-1.4408,.3518;-2.2576,-.484,.1776;1.0735,2.4552,1.0745;1.4972,1.9634,1.7823;-1.5399,-1.7673,-.1856;1.7589,-1.2867,1.3469;-.0076,-1.9383,-1.302;.6066,-2.435,-.7536;-1.846,1.2703,-.4028;-1.7927,1.7805,.4105;2.3591,-.7503,.8225; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 281.6671669459 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.977e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6266,.537,-.739;.9102,1.7678,.3804;1.0272,.8963,-1.5363;-.8917,1.0136,-.5875;.2459,-.9824,-1.133;1.7558,-.2504,.2136;-2.2815,-1.4408,.3518;-2.2576,-.484,.1776;1.0735,2.4552,1.0745;1.4972,1.9634,1.7823;-1.5399,-1.7673,-.1856;1.7589,-1.2867,1.3469;-.0076,-1.9383,-1.302;.6066,-2.435,-.7536;-1.846,1.2703,-.4028;-1.7927,1.7805,.4105;2.3591,-.7503,.8225; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1258 GEPOL Volume 698.3964 GEPOL Surface-area 588.7068 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22125560 281.66716695 -738.88842255 -1202.31224693 463.42382438 -0.12936305 -911.70702275 454.48576715 2.00601886 30.000008265301 30.000008265301 60.000016530601 -30.032863607622 -2.679147999065 -32.712011606687 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4876 -529.4491 -529.2557 -529.2208 -529.1467 -528.5159 -29.6363 -29.3659 -29.2991 -29.1608 -29.0268 -27.3096 -15.3774 -15.3203 -15.1892 -15.0420 -14.8585 -12.8363 -12.0977 -12.0587 -11.7163 -11.4667 -11.0732 -9.4911 -9.4499 -9.4062 -9.3443 -9.3001 -8.4287 -8.3696 3.3392 4.6420 5.1544 5.6164 6.2889 6.9517 8.6726 8.9953 9.9221 10.2641 10.4328 22.6461 23.5111 23.5235 23.7487 24.9745 25.3023 25.4846 25.9215 26.2149 26.5438 26.8970 27.0131 27.2245 27.4467 28.0295 29.5241 29.5641 30.3265 30.7740 32.2079 33.0035 33.6440 33.6663 34.4152 34.4883 35.5817 36.3236 37.7807 40.3136 46.8131 48.1544 48.4909 48.6300 48.9062 49.0790 49.3329 49.3561 49.4145 49.5772 49.6506 49.7987 49.9325 50.1590 50.3197 50.3891 50.5732 50.7167 51.5201 51.5929 53.2121 54.3028 54.9908 55.1717 58.4795 69.0534 69.3195 69.5699 69.9960 70.4139 71.7699 74.7705 75.3818 76.6672 77.6965 77.7956 686.4120 691.9686 693.2122 694.5107 694.8885 698.2384 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.956406 0.435820 0.414938 0.446330 0.443739 0.437283 -0.985466 0.425615 -0.973387 0.431906 0.425005 0.435216 -0.943791 0.439498 -0.945156 0.439651 -0.970794 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9564 0.5642 0.5851 0.5537 0.5563 0.5627 8.9855 0.5744 8.9734 0.5681 0.5750 0.5648 8.9438 0.5605 8.9452 0.5603 8.9708 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9564 0.4358 0.4149 0.4463 0.4437 0.4373 -0.9855 0.4256 -0.9734 0.4319 0.4250 0.4352 -0.9438 0.4395 -0.9452 0.4397 -0.9708 1.6575 0.8499 0.8052 0.8363 0.8400 0.8492 1.4750 0.8477 1.4844 0.8015 0.8476 0.7954 1.5702 0.7952 1.5689 0.7934 1.4934 1.6575 0.8499 0.8052 0.8363 0.8400 0.8492 1.4750 0.8477 1.4844 0.8015 0.8476 0.7954 1.5702 0.7952 1.5689 0.7934 1.4934 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1836 0.7964 0.2144 0.2117 0.1846 0.6524 0.6103 0.6139 0.6493 0.7187 0.7210 0.1342 0.7967 0.1319 0.7971 0.7855 0.7872 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005628955 -457.182686940887 1.22585 -0.16429 1.06156 -0.02356 -0.12752 -0.15108 0.39740 0.08847 0.48587 1.17720 2.99221 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6245,.5357,-.7392;.9116,1.7667,.3802;1.0239,.8949,-1.5371;-.891,1.0148,-.586;.2396,-.9819,-1.1307;1.7581,-.2446,.2172;-2.2852,-1.4411,.3461;-2.2614,-.484,.1728;1.078,2.4541,1.0736;1.4972,1.9606,1.783;-1.542,-1.7667,-.1896;1.7651,-1.2852,1.3471;-.0055,-1.9405,-1.2994;.6083,-2.4316,-.7456;-1.8462,1.27,-.4018;-1.7944,1.7796,.412;2.3631,-.7517,.8179; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 281.6442810818 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.976e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6245,.5357,-.7392;.9116,1.7667,.3802;1.0239,.8949,-1.5371;-.891,1.0148,-.586;.2396,-.9819,-1.1307;1.7581,-.2446,.2172;-2.2852,-1.4411,.3461;-2.2614,-.484,.1728;1.078,2.4541,1.0736;1.4972,1.9606,1.783;-1.542,-1.7667,-.1896;1.7651,-1.2852,1.3471;-.0055,-1.9405,-1.2994;.6083,-2.4316,-.7456;-1.8462,1.27,-.4018;-1.7944,1.7796,.412;2.3631,-.7517,.8179; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1260 GEPOL Volume 698.4568 GEPOL Surface-area 588.8847 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22129153 281.64428108 -738.86557262 -1202.26172962 463.39615700 -0.12933140 -911.70686632 454.48557479 2.00601937 30.000008490044 30.000008490044 60.000016980088 -30.032803326979 -2.679161948516 -32.711965275495 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4786 -529.4476 -529.2649 -529.2234 -529.1460 -528.5180 -29.6333 -29.3610 -29.3021 -29.1642 -29.0242 -27.3112 -15.3744 -15.3200 -15.1956 -15.0424 -14.8580 -12.8391 -12.0959 -12.0568 -11.7167 -11.4662 -11.0730 -9.4889 -9.4490 -9.4091 -9.3464 -9.2982 -8.4324 -8.3672 3.3396 4.6429 5.1504 5.6171 6.2902 6.9581 8.6710 9.0007 9.9243 10.2524 10.4460 22.6483 23.5080 23.5289 23.7432 24.9793 25.2949 25.4846 25.9174 26.2170 26.5455 26.8960 27.0178 27.2213 27.4496 28.0255 29.5271 29.5604 30.3272 30.7752 32.2010 33.0084 33.6387 33.6943 34.4203 34.4923 35.5932 36.3127 37.7851 40.3064 46.8138 48.1505 48.4924 48.6325 48.9052 49.0800 49.3346 49.3531 49.4198 49.5750 49.6516 49.7887 49.9339 50.1584 50.3176 50.3899 50.5756 50.7158 51.5190 51.5929 53.2147 54.2921 55.0087 55.1712 58.4870 69.0643 69.3207 69.5644 70.0005 70.4127 71.7587 74.7730 75.3672 76.6859 77.6984 77.8067 686.4122 691.9475 693.2284 694.5301 694.8802 698.2400 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.956354 0.435909 0.414978 0.446440 0.443612 0.437339 -0.985570 0.425595 -0.973312 0.431964 0.424966 0.435314 -0.943918 0.439388 -0.945293 0.439636 -0.970693 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9564 0.5641 0.5850 0.5536 0.5564 0.5627 8.9856 0.5744 8.9733 0.5680 0.5750 0.5647 8.9439 0.5606 8.9453 0.5604 8.9707 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9564 0.4359 0.4150 0.4464 0.4436 0.4373 -0.9856 0.4256 -0.9733 0.4320 0.4250 0.4353 -0.9439 0.4394 -0.9453 0.4396 -0.9707 1.6575 0.8498 0.8051 0.8361 0.8401 0.8492 1.4748 0.8477 1.4845 0.8015 0.8477 0.7953 1.5700 0.7955 1.5688 0.7934 1.4936 1.6575 0.8498 0.8051 0.8361 0.8401 0.8492 1.4748 0.8477 1.4845 0.8015 0.8477 0.7953 1.5700 0.7955 1.5688 0.7934 1.4936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1833 0.7964 0.2147 0.2120 0.1843 0.6525 0.6098 0.6136 0.6495 0.7185 0.7209 0.1344 0.7967 0.1321 0.7970 0.7855 0.7873 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005628795 -457.182707676456 1.21446 -0.16145 1.05301 -0.00768 -0.12576 -0.13344 0.41583 0.09062 0.50645 1.17607 2.98932 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6241,.5343,-.7389;.9103,1.7643,.3821;1.0216,.8953,-1.537;-.8897,1.0148,-.5837;.2283,-.9809,-1.1257;1.7638,-.2521,.2084;-2.2894,-1.4414,.3403;-2.2669,-.4843,.167;1.0823,2.453,1.0728;1.5001,1.9594,1.783;-1.5448,-1.766,-.1944;1.7711,-1.2859,1.3439;-.005,-1.9428,-1.2966;.6113,-2.4287,-.7407;-1.8458,1.2689,-.4003;-1.7953,1.7793,.413;2.3677,-.7384,.827; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 281.6073498976 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.978e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6241,.5343,-.7389;.9103,1.7643,.3821;1.0216,.8953,-1.537;-.8897,1.0148,-.5837;.2283,-.9809,-1.1257;1.7638,-.2521,.2084;-2.2894,-1.4414,.3403;-2.2669,-.4843,.167;1.0823,2.453,1.0728;1.5001,1.9594,1.783;-1.5448,-1.766,-.1944;1.7711,-1.2859,1.3439;-.005,-1.9428,-1.2966;.6113,-2.4287,-.7407;-1.8458,1.2689,-.4003;-1.7953,1.7793,.413;2.3677,-.7384,.827; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1258 GEPOL Volume 698.4083 GEPOL Surface-area 588.8322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22133197 281.60734990 -738.82868187 -1202.18438897 463.35570710 -0.12938888 -911.70435673 454.48302476 2.00602510 30.000007077831 30.000007077831 60.000014155663 -30.032501775695 -2.679158077860 -32.711659853555 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4855 -529.4480 -529.2644 -529.2222 -529.1447 -528.5182 -29.6317 -29.3581 -29.3016 -29.1630 -29.0208 -27.3116 -15.3780 -15.3178 -15.1918 -15.0432 -14.8541 -12.8412 -12.0982 -12.0520 -11.7119 -11.4684 -11.0726 -9.4901 -9.4494 -9.4112 -9.3429 -9.2949 -8.4309 -8.3690 3.3359 4.6351 5.1560 5.6164 6.2966 6.9678 8.6693 9.0073 9.8889 10.2648 10.4552 22.6465 23.5035 23.5145 23.7484 24.9717 25.3137 25.4966 25.9196 26.2155 26.5346 26.8956 27.0223 27.2403 27.4285 28.0151 29.5351 29.5724 30.3086 30.8130 32.2073 32.9854 33.6307 33.6951 34.4191 34.4978 35.5891 36.3561 37.7672 40.2703 46.8033 48.1536 48.4855 48.6335 48.9105 49.0753 49.3308 49.3550 49.4291 49.5740 49.6574 49.7911 49.9362 50.1639 50.3201 50.3917 50.5867 50.6973 51.5249 51.6033 53.1979 54.3477 54.9797 55.1631 58.4808 69.0820 69.3173 69.5301 69.9994 70.4166 71.7447 74.7774 75.3582 76.6916 77.6799 77.8151 686.4037 692.0093 693.1530 694.5331 694.9144 698.2211 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.956298 0.435808 0.414997 0.446694 0.443965 0.437175 -0.985884 0.425744 -0.973403 0.431738 0.424946 0.435527 -0.944283 0.439486 -0.945489 0.439632 -0.970355 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9563 0.5642 0.5850 0.5533 0.5560 0.5628 8.9859 0.5743 8.9734 0.5683 0.5751 0.5645 8.9443 0.5605 8.9455 0.5604 8.9704 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9563 0.4358 0.4150 0.4467 0.4440 0.4372 -0.9859 0.4257 -0.9734 0.4317 0.4249 0.4355 -0.9443 0.4395 -0.9455 0.4396 -0.9704 1.6577 0.8499 0.8051 0.8357 0.8397 0.8493 1.4746 0.8476 1.4843 0.8019 0.8478 0.7951 1.5697 0.7953 1.5686 0.7933 1.4941 1.6577 0.8499 0.8051 0.8357 0.8397 0.8493 1.4746 0.8476 1.4843 0.8019 0.8478 0.7951 1.5697 0.7953 1.5686 0.7933 1.4941 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1833 0.7964 0.2148 0.2123 0.1840 0.6527 0.6092 0.6128 0.6502 0.7182 0.7207 0.1346 0.7966 0.1323 0.7968 0.7855 0.7873 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005628228 -457.182724556266 1.20251 -0.15718 1.04533 -0.02483 -0.12661 -0.15144 0.39895 0.09056 0.48951 1.16416 2.95906 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6241,.5343,-.7389;.9103,1.7643,.3821;1.0216,.8953,-1.537;-.8897,1.0148,-.5837;.2283,-.9809,-1.1257;1.7638,-.2521,.2084;-2.2894,-1.4414,.3403;-2.2669,-.4843,.167;1.0823,2.453,1.0728;1.5001,1.9594,1.783;-1.5448,-1.766,-.1944;1.7711,-1.2859,1.3439;-.005,-1.9428,-1.2966;.6113,-2.4287,-.7407;-1.8458,1.2689,-.4003;-1.7953,1.7793,.413;2.3677,-.7384,.827; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 281.6073498976 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.978e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.6241,.5343,-.7389;.9103,1.7643,.3821;1.0216,.8953,-1.537;-.8897,1.0148,-.5837;.2283,-.9809,-1.1257;1.7638,-.2521,.2084;-2.2894,-1.4414,.3403;-2.2669,-.4843,.167;1.0823,2.453,1.0728;1.5001,1.9594,1.783;-1.5448,-1.766,-.1944;1.7711,-1.2859,1.3439;-.005,-1.9428,-1.2966;.6113,-2.4287,-.7407;-1.8458,1.2689,-.4003;-1.7953,1.7793,.413;2.3677,-.7384,.827; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1258 GEPOL Volume 698.4083 GEPOL Surface-area 588.8322 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22131994 281.60734990 -738.82866984 -1202.18378277 463.35511293 -0.12938818 -911.70357149 454.48225155 2.00602679 30.000007078780 30.000007078780 60.000014157560 -30.032479639124 -2.679157231992 -32.711636871116 0 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -529.4843 -529.4472 -529.2597 -529.2215 -529.1440 -528.5193 -29.6313 -29.3577 -29.3009 -29.1622 -29.0205 -27.3119 -15.3778 -15.3174 -15.1911 -15.0429 -14.8537 -12.8411 -12.0978 -12.0518 -11.7116 -11.4676 -11.0722 -9.4897 -9.4491 -9.4101 -9.3424 -9.2946 -8.4311 -8.3691 3.3361 4.6353 5.1561 5.6164 6.2969 6.9680 8.6694 9.0075 9.8892 10.2648 10.4551 22.6466 23.5037 23.5148 23.7485 24.9720 25.3142 25.4968 25.9197 26.2161 26.5349 26.8961 27.0226 27.2409 27.4288 28.0154 29.5352 29.5728 30.3090 30.8134 32.2076 32.9858 33.6310 33.6954 34.4193 34.4980 35.5898 36.3559 37.7670 40.2705 46.8035 48.1542 48.4857 48.6337 48.9107 49.0761 49.3311 49.3558 49.4294 49.5743 49.6576 49.7915 49.9366 50.1644 50.3203 50.3919 50.5869 50.6977 51.5249 51.6032 53.1979 54.3482 54.9799 55.1634 58.4810 69.0821 69.3176 69.5306 69.9997 70.4169 71.7446 74.7776 75.3585 76.6920 77.6803 77.8151 686.4042 692.0110 693.1547 694.5339 694.9154 698.2213 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.956322 0.435808 0.415004 0.446689 0.443967 0.437152 -0.985880 0.425742 -0.973393 0.431733 0.424939 0.435506 -0.944272 0.439475 -0.945479 0.439628 -0.970299 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9563 0.5642 0.5850 0.5533 0.5560 0.5628 8.9859 0.5743 8.9734 0.5683 0.5751 0.5645 8.9443 0.5605 8.9455 0.5604 8.9703 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9563 0.4358 0.4150 0.4467 0.4440 0.4372 -0.9859 0.4257 -0.9734 0.4317 0.4249 0.4355 -0.9443 0.4395 -0.9455 0.4396 -0.9703 1.6577 0.8499 0.8051 0.8357 0.8397 0.8493 1.4746 0.8476 1.4843 0.8019 0.8478 0.7952 1.5697 0.7954 1.5687 0.7933 1.4942 1.6577 0.8499 0.8051 0.8357 0.8397 0.8493 1.4746 0.8476 1.4843 0.8019 0.8478 0.7952 1.5697 0.7954 1.5687 0.7933 1.4942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1833 0.7964 0.2148 0.2123 0.1839 0.6527 0.6092 0.6128 0.6502 0.7182 0.7207 0.1346 0.7966 0.1323 0.7968 0.7855 0.7873 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 12 11 16 12 13 14 15 -0.005628228 -457.182712530913 1.20251 -0.15701 1.04550 -0.02483 -0.12647 -0.15130 0.39895 0.09066 0.48961 1.16433 2.95950