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:.824,-.2024,-.6779;1.4136,-.74,.8088;1.384,-.4807,-1.4086;-.2923,.8207,-1.1564;-.2057,-1.4285,-.4626;1.6321,1.2115,-.1731;-2.7781,-.1241,.1885;-2.281,.532,-.3313;1.6856,-1.0204,1.7206;.9871,-.6736,2.283;-2.2168,-.916,.11;2.3901,1.7206,1.0517;-.856,-2.1633,-.251;-.587,-2.4555,.6244;-1.0243,1.4806,-1.3664;-.8186,2.2362,-.811;2.1033,2.0056,.1816; 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 281.0017671931 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 3.001e-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:.824,-.2024,-.6779;1.4136,-.74,.8088;1.384,-.4807,-1.4086;-.2923,.8207,-1.1564;-.2057,-1.4285,-.4626;1.6321,1.2115,-.1731;-2.7781,-.1241,.1885;-2.281,.532,-.3313;1.6856,-1.0204,1.7206;.9871,-.6736,2.283;-2.2168,-.916,.11;2.3901,1.7206,1.0517;-.856,-2.1633,-.251;-.587,-2.4555,.6244;-1.0243,1.4806,-1.3664;-.8186,2.2362,-.811;2.1033,2.0056,.1816; 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 1257 GEPOL Volume 695.9555 GEPOL Surface-area 588.5277 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22128799 281.00176719 -738.22305518 -1200.96626952 462.74321434 -0.12835988 -911.70295588 454.48166789 2.00602801 30.000010398859 30.000010398859 60.000020797717 -30.032219374123 -2.679138476853 -32.711357850976 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 -529.4931 -529.4335 -529.3060 -529.2358 -529.1169 -528.5045 -29.6352 -29.3615 -29.3231 -29.1830 -28.9959 -27.2961 -15.3709 -15.3134 -15.1897 -15.0231 -14.8676 -12.8334 -12.0852 -12.0541 -11.7559 -11.4876 -11.0674 -9.4875 -9.4350 -9.4123 -9.3736 -9.2766 -8.4170 -8.3633 3.3674 4.7794 5.0463 5.6306 6.1803 6.9468 8.6728 9.0678 9.7878 10.2525 10.4831 22.6129 23.4903 23.5516 23.7218 25.0222 25.2047 25.3931 25.9675 26.2428 26.5899 26.9127 27.0326 27.2988 27.4220 28.0176 29.5319 29.6297 30.2124 31.0481 32.0917 32.9070 33.5985 33.8431 34.4510 34.6005 35.4926 36.2500 37.8190 40.2883 46.8318 48.1213 48.5669 48.6616 48.8362 49.1128 49.3260 49.3393 49.4227 49.5750 49.6787 49.7650 49.8433 50.1108 50.3471 50.4131 50.5157 50.6811 51.5425 51.6013 53.2065 54.3828 54.9998 55.1569 58.4820 69.2279 69.2694 69.4510 70.0198 70.3734 71.6988 74.8758 75.2145 76.5478 77.5749 77.8957 686.4268 692.0592 692.9989 694.5173 694.9999 698.1266 -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 -0.956385 0.437345 0.414416 0.446920 0.444055 0.434429 -0.988871 0.425223 -0.968052 0.436180 0.425745 0.431114 -0.942925 0.438861 -0.946124 0.440280 -0.972211 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 0.5627 0.5856 0.5531 0.5559 0.5656 8.9889 0.5748 8.9681 0.5638 0.5743 0.5689 8.9429 0.5611 8.9461 0.5597 8.9722 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 0.4373 0.4144 0.4469 0.4441 0.4344 -0.9889 0.4252 -0.9681 0.4362 0.4257 0.4311 -0.9429 0.4389 -0.9461 0.4403 -0.9722 1.6574 0.8492 0.8057 0.8352 0.8397 0.8514 1.4714 0.8483 1.4991 0.7939 0.8475 0.8037 1.5720 0.7960 1.5682 0.7916 1.4849 1.6574 0.8492 0.8057 0.8352 0.8397 0.8514 1.4714 0.8483 1.4991 0.7939 0.8475 0.8037 1.5720 0.7960 1.5682 0.7916 1.4849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1827 0.7967 0.2178 0.2129 0.1809 0.6507 0.6066 0.6128 0.6569 0.7175 0.7176 0.1359 0.7972 0.1352 0.7955 0.7855 0.7878 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 -0.005604541 -457.182636191073 1.25115 -0.18389 1.06725 -0.10858 0.00275 -0.10583 0.76471 0.10424 0.86894 1.38032 3.50850 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:.8216,-.2003,-.6725;1.4163,-.7358,.8084;1.3809,-.4804,-1.4033;-.2904,.8229,-1.1554;-.2011,-1.4299,-.4584;1.6358,1.2079,-.1727;-2.7809,-.122,.1841;-2.2829,.5322,-.3369;1.6919,-1.0253,1.7155;.9965,-.6844,2.284;-2.2213,-.9148,.1081;2.3859,1.7264,1.0538;-.8579,-2.1594,-.2479;-.5902,-2.456,.6269;-1.0237,1.4795,-1.3697;-.824,2.2372,-.8127;2.1036,2.0049,.1792; 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 281.0653574413 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 2.989e-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 0.011 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:.8216,-.2003,-.6725;1.4163,-.7358,.8084;1.3809,-.4804,-1.4033;-.2904,.8229,-1.1554;-.2011,-1.4299,-.4584;1.6358,1.2079,-.1727;-2.7809,-.122,.1841;-2.2829,.5322,-.3369;1.6919,-1.0253,1.7155;.9965,-.6844,2.284;-2.2213,-.9148,.1081;2.3859,1.7264,1.0538;-.8579,-2.1594,-.2479;-.5902,-2.456,.6269;-1.0237,1.4795,-1.3697;-.824,2.2372,-.8127;2.1036,2.0049,.1792; 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 1256 GEPOL Volume 695.6955 GEPOL Surface-area 588.2652 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22133852 281.06535744 -738.28669596 -1201.10547546 462.81877951 -0.12855078 -911.70605740 454.48471889 2.00602137 30.000013895259 30.000013895259 60.000027790517 -30.032750883449 -2.679284345519 -32.712035228968 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 -529.4892 -529.4307 -529.2920 -529.2297 -529.1127 -528.5143 -29.6329 -29.3542 -29.3229 -29.1805 -28.9952 -27.3048 -15.3654 -15.3146 -15.1912 -15.0245 -14.8666 -12.8339 -12.0890 -12.0507 -11.7535 -11.4834 -11.0669 -9.4832 -9.4326 -9.4094 -9.3684 -9.2742 -8.4221 -8.3690 3.3737 4.7774 5.0443 5.6307 6.1780 6.9507 8.6796 9.0750 9.8303 10.2718 10.4867 22.6181 23.4926 23.5505 23.7193 25.0035 25.1986 25.3812 25.9561 26.2512 26.5855 26.9141 27.0299 27.2914 27.4292 28.0321 29.5376 29.6323 30.2278 31.0408 32.0820 32.9014 33.5868 33.8287 34.4270 34.5974 35.5111 36.2812 37.8615 40.2902 46.8416 48.1370 48.5799 48.6711 48.8399 49.1122 49.3299 49.3369 49.4223 49.5778 49.6783 49.7749 49.8547 50.1107 50.3506 50.4144 50.5258 50.6910 51.5283 51.5953 53.2125 54.3649 55.0045 55.1624 58.4588 69.2510 69.2846 69.4749 70.0239 70.3511 71.7216 74.9202 75.2780 76.6039 77.6208 77.9448 686.4363 692.0852 693.0650 694.5217 695.0188 698.1804 -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 -0.956341 0.437611 0.414708 0.446952 0.444109 0.434696 -0.989081 0.425149 -0.968482 0.436021 0.425838 0.431113 -0.942911 0.438824 -0.946062 0.440196 -0.972338 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 0.5624 0.5853 0.5530 0.5559 0.5653 8.9891 0.5749 8.9685 0.5640 0.5742 0.5689 8.9429 0.5612 8.9461 0.5598 8.9723 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 0.4376 0.4147 0.4470 0.4441 0.4347 -0.9891 0.4251 -0.9685 0.4360 0.4258 0.4311 -0.9429 0.4388 -0.9461 0.4402 -0.9723 1.6575 0.8490 0.8054 0.8352 0.8395 0.8511 1.4711 0.8484 1.4984 0.7940 0.8475 0.8036 1.5720 0.7960 1.5682 0.7916 1.4848 1.6575 0.8490 0.8054 0.8352 0.8395 0.8511 1.4711 0.8484 1.4984 0.7940 0.8475 0.8036 1.5720 0.7960 1.5682 0.7916 1.4848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.1829 0.7965 0.2179 0.2129 0.1810 0.6503 0.6065 0.6127 0.6565 0.7174 0.7175 0.1361 0.7974 0.1352 0.7956 0.7856 0.7879 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 -0.005603333 -457.182654446764 1.25061 -0.18338 1.06723 -0.11198 0.00248 -0.10950 0.78057 0.10000 0.88057 1.38794 3.52787 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:.8216,-.2003,-.6725;1.4163,-.7358,.8084;1.3809,-.4804,-1.4033;-.2904,.8229,-1.1554;-.2011,-1.4299,-.4584;1.6358,1.2079,-.1727;-2.7809,-.122,.1841;-2.2829,.5322,-.3369;1.6919,-1.0253,1.7155;.9965,-.6844,2.284;-2.2213,-.9148,.1081;2.3859,1.7264,1.0538;-.8579,-2.1594,-.2479;-.5902,-2.456,.6269;-1.0237,1.4795,-1.3697;-.824,2.2372,-.8127;2.1036,2.0049,.1792; 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 281.0653574413 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 2.989e-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 0.010 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:.8216,-.2003,-.6725;1.4163,-.7358,.8084;1.3809,-.4804,-1.4033;-.2904,.8229,-1.1554;-.2011,-1.4299,-.4584;1.6358,1.2079,-.1727;-2.7809,-.122,.1841;-2.2829,.5322,-.3369;1.6919,-1.0253,1.7155;.9965,-.6844,2.284;-2.2213,-.9148,.1081;2.3859,1.7264,1.0538;-.8579,-2.1594,-.2479;-.5902,-2.456,.6269;-1.0237,1.4795,-1.3697;-.824,2.2372,-.8127;2.1036,2.0049,.1792; 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 1256 GEPOL Volume 695.6955 GEPOL Surface-area 588.2652 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22135023 281.06535744 -738.28670767 -1201.10590861 462.81920094 -0.12855172 -911.70678780 454.48543757 2.00601980 30.000013893397 30.000013893397 60.000027786793 -30.032772084439 -2.679284766339 -32.712056850779 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 -529.4910 -529.4372 -529.2906 -529.2340 -529.1103 -528.5131 -29.6337 -29.3560 -29.3228 -29.1808 -28.9949 -27.3050 -15.3664 -15.3155 -15.1912 -15.0243 -14.8671 -12.8345 -12.0895 -12.0518 -11.7538 -11.4838 -11.0676 -9.4843 -9.4341 -9.4086 -9.3699 -9.2735 -8.4222 -8.3692 3.3735 4.7770 5.0440 5.6305 6.1782 6.9505 8.6793 9.0749 9.8301 10.2715 10.4860 22.6175 23.4925 23.5508 23.7187 25.0032 25.1987 25.3805 25.9550 26.2514 26.5850 26.9140 27.0298 27.2911 27.4287 28.0318 29.5371 29.6315 30.2275 31.0404 32.0817 32.9015 33.5857 33.8282 34.4256 34.5971 35.5110 36.2812 37.8613 40.2900 46.8410 48.1369 48.5797 48.6704 48.8387 49.1128 49.3292 49.3371 49.4206 49.5768 49.6789 49.7747 49.8542 50.1107 50.3495 50.4151 50.5247 50.6911 51.5280 51.5947 53.2122 54.3647 55.0042 55.1620 58.4582 69.2514 69.2841 69.4748 70.0235 70.3499 71.7213 74.9207 75.2776 76.6034 77.6206 77.9432 686.4353 692.0861 693.0629 694.5185 695.0181 698.1799 -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 -0.956325 0.437616 0.414704 0.446992 0.444120 0.434737 -0.989051 0.425148 -0.968492 0.436023 0.425843 0.431123 -0.942938 0.438826 -0.946142 0.440207 -0.972391 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 0.5624 0.5853 0.5530 0.5559 0.5653 8.9891 0.5749 8.9685 0.5640 0.5742 0.5689 8.9429 0.5612 8.9461 0.5598 8.9724 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 0.4376 0.4147 0.4470 0.4441 0.4347 -0.9891 0.4251 -0.9685 0.4360 0.4258 0.4311 -0.9429 0.4388 -0.9461 0.4402 -0.9724 1.6575 0.8490 0.8054 0.8351 0.8395 0.8511 1.4712 0.8484 1.4984 0.7940 0.8475 0.8036 1.5720 0.7960 1.5681 0.7916 1.4847 1.6575 0.8490 0.8054 0.8351 0.8395 0.8511 1.4712 0.8484 1.4984 0.7940 0.8475 0.8036 1.5720 0.7960 1.5681 0.7916 1.4847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1828 0.7965 0.2179 0.2129 0.1810 0.6503 0.6064 0.6126 0.6565 0.7175 0.7176 0.1360 0.7974 0.1352 0.7956 0.7856 0.7879 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 -0.005603333 -457.182666155466 1.25061 -0.18355 1.06706 -0.11198 0.00239 -0.10959 0.78057 0.10009 0.88066 1.38787 3.52769