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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8587,-1.8286,-.9993;-.9604,-1.3157,-1.8282;-.988,-2.7536,-1.233;1.1276,.5439,.1092;.642,-1.3033,-.261;-1.3343,-.3676,2.1845;-2.3629,-.3086,.7077;-1.9275,-.9695,.1285;.8857,1.5705,.1031;-.0287,1.668,-.3615;-3.2848,-.5796,.7721;.7464,1.8316,1.0864;1.3938,-.8564,.1853;2.2072,-1.1063,-.3142;3.6572,-1.5582,-1.1457;4.2674,-.819,-1.0602;-.6488,-.3773,2.8847;.0889,-.8627,2.4942;-1.4152,1.7262,-.9727;-1.9017,1.1275,-.3704;-1.346,1.2179,-1.804;-1.1759,-.0812,-3.1031;-1.9668,-.2116,-3.6372;-.4554,.0225,-3.7339;.4499,2.0753,2.558;1.2903,2.07,3.0325;.026,1.2082,2.7834;4.0239,-2.2563,-.592; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 611.5073125664 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 2.416e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8587,-1.8286,-.9993;-.9604,-1.3157,-1.8282;-.988,-2.7536,-1.233;1.1276,.5439,.1092;.642,-1.3033,-.261;-1.3343,-.3676,2.1845;-2.3629,-.3086,.7077;-1.9275,-.9695,.1285;.8857,1.5705,.1031;-.0287,1.668,-.3615;-3.2848,-.5796,.7721;.7464,1.8316,1.0864;1.3938,-.8564,.1853;2.2072,-1.1063,-.3142;3.6572,-1.5582,-1.1457;4.2674,-.819,-1.0602;-.6488,-.3773,2.8847;.0889,-.8627,2.4942;-1.4152,1.7262,-.9727;-1.9017,1.1275,-.3704;-1.346,1.2179,-1.804;-1.1759,-.0812,-3.1031;-1.9668,-.2116,-3.6372;-.4554,.0225,-3.7339;.4499,2.0753,2.558;1.2903,2.07,3.0325;.026,1.2082,2.7834;4.0239,-2.2563,-.592; 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 2031 GEPOL Volume 1055.5860 GEPOL Surface-area 852.4197 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04308773 611.50731257 -1298.55040029 -2151.55671804 853.00631774 -0.14725205 -1369.64216864 682.59908091 2.00651042 44.999923225300 44.999923225300 89.999846450601 -45.131101588874 -4.025719930504 -49.156821519379 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2664 -530.9642 -530.6633 -530.6217 -530.5368 -530.5239 -530.4161 -530.3585 -530.2452 -31.7714 -30.9775 -30.7000 -30.6307 -30.5112 -30.4503 -30.1259 -30.0160 -29.8990 -16.9978 -16.9162 -16.6596 -16.5355 -16.3726 -16.2776 -16.2620 -16.1814 -16.0388 -15.9458 -13.6830 -13.5485 -13.0121 -12.8260 -12.6234 -12.4614 -12.2434 -12.0747 -11.7221 -10.7242 -10.5674 -10.4884 -10.4384 -10.3132 -10.3072 -10.3015 -10.0952 2.6297 3.5948 3.8513 4.3342 4.7917 5.1514 5.7693 6.0870 6.2002 6.7615 7.5482 7.7124 8.3692 8.6334 8.8049 9.1949 9.5560 10.0703 10.4625 20.9162 21.1061 21.8944 22.1668 23.0279 23.1985 23.4998 23.5914 24.2038 24.4343 24.7858 24.9197 25.1929 25.8124 26.0620 26.1449 26.4808 26.7948 27.0159 27.4595 27.9570 28.5065 28.6410 28.9505 29.5565 29.6072 30.0863 30.5042 30.8775 31.3158 31.3933 31.5907 31.9218 32.0457 32.4338 32.8166 32.9273 33.6435 34.5150 34.8836 36.1664 36.8522 37.2278 37.9739 38.5552 39.1890 46.3331 46.7472 46.8884 47.2867 47.6985 47.8430 47.9455 47.9673 47.9815 48.0219 48.1141 48.1454 48.2033 48.2505 48.2700 48.3510 48.4338 48.5249 48.5678 48.6332 48.6954 48.9662 49.0726 49.6995 49.9943 50.1920 51.0737 52.1739 52.6334 52.9902 53.2515 53.5690 54.0940 54.4358 54.9821 64.9632 65.0271 67.2265 68.3943 68.5148 68.8619 69.5404 71.6528 72.1601 72.4823 72.8888 73.3167 73.6906 73.9578 74.1992 74.7613 75.4701 78.2206 79.6185 686.2468 687.9031 689.2588 691.3988 692.4356 694.8439 695.3464 696.0619 698.7305 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.885598 0.480769 0.479689 0.503797 0.475640 0.465022 -0.889167 0.475694 -0.913231 0.498555 0.474164 0.497940 -0.941284 0.472942 -0.867048 0.474586 -0.908074 0.454597 -0.921373 0.464165 0.469948 -0.848563 0.485737 0.486177 -0.901743 0.472397 0.469793 0.474469 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8856 0.5192 0.5203 0.4962 0.5244 0.5350 8.8892 0.5243 8.9132 0.5014 0.5258 0.5021 8.9413 0.5271 8.8670 0.5254 8.9081 0.5454 8.9214 0.5358 0.5301 8.8486 0.5143 0.5138 8.9017 0.5276 0.5302 0.5255 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8856 0.4808 0.4797 0.5038 0.4756 0.4650 -0.8892 0.4757 -0.9132 0.4986 0.4742 0.4979 -0.9413 0.4729 -0.8670 0.4746 -0.9081 0.4546 -0.9214 0.4642 0.4699 -0.8486 0.4857 0.4862 -0.9017 0.4724 0.4698 0.4745 1.7136 0.7863 0.7560 0.7694 0.7959 0.8063 1.7042 0.7919 1.6643 0.7797 0.7610 0.7802 1.6290 0.8031 1.6893 0.7593 1.6403 0.7865 1.6500 0.8059 0.7982 1.7545 0.7485 0.7483 1.6658 0.7618 0.8054 0.7593 1.7136 0.7863 0.7560 0.7694 0.7959 0.8063 1.7042 0.7919 1.6643 0.7797 0.7610 0.7802 1.6290 0.8031 1.6893 0.7593 1.6403 0.7865 1.6500 0.8059 0.7982 1.7545 0.7485 0.7483 1.6658 0.7618 0.8054 0.7593 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6553 0.7540 0.1382 0.1321 0.1259 0.5071 0.2588 0.6543 0.1308 0.6760 0.6542 0.7591 0.1243 0.5422 0.5498 0.2381 0.2305 0.6440 0.1571 0.7602 0.7600 0.7646 0.1657 0.6812 0.6836 0.1136 0.7479 0.7475 0.7620 0.6387 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010589040 -686.975663732052 0.31746 0.24431 0.56177 -2.99371 0.13717 -2.85654 -2.53567 -0.58039 -3.11606 4.26441 10.83928 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8586,-1.8259,-1.0025;-.9601,-1.3182,-1.8339;-.9907,-2.7517,-1.2309;1.1316,.5488,.1086;.6413,-1.3011,-.2632;-1.3266,-.3641,2.1795;-2.3596,-.3067,.7079;-1.9272,-.9697,.1289;.8856,1.5746,.1041;-.0282,1.6666,-.3619;-3.2817,-.5759,.7725;.7421,1.8347,1.0869;1.3966,-.8543,.1778;2.2062,-1.1054,-.3248;3.6535,-1.5578,-1.1471;4.2646,-.8197,-1.0566;-.6536,-.3678,2.8905;.0767,-.8749,2.5187;-1.4148,1.7237,-.9718;-1.902,1.1268,-.3692;-1.3461,1.2123,-1.801;-1.1755,-.0836,-3.1041;-1.9643,-.2138,-3.6413;-.4526,.0167,-3.7329;.4516,2.0741,2.5614;1.2918,2.062,3.0335;.0214,1.2112,2.7843;4.0298,-2.2549,-.6002; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 611.5574478801 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 2.425e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.034 sec Total time needed 0.054 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8586,-1.8259,-1.0025;-.9601,-1.3182,-1.8339;-.9907,-2.7517,-1.2309;1.1316,.5488,.1086;.6413,-1.3011,-.2632;-1.3266,-.3641,2.1795;-2.3596,-.3067,.7079;-1.9272,-.9697,.1289;.8856,1.5746,.1041;-.0282,1.6666,-.3619;-3.2817,-.5759,.7725;.7421,1.8347,1.0869;1.3966,-.8543,.1778;2.2062,-1.1054,-.3248;3.6535,-1.5578,-1.1471;4.2646,-.8197,-1.0566;-.6536,-.3678,2.8905;.0767,-.8749,2.5187;-1.4148,1.7237,-.9718;-1.902,1.1268,-.3692;-1.3461,1.2123,-1.801;-1.1755,-.0836,-3.1041;-1.9643,-.2138,-3.6413;-.4526,.0167,-3.7329;.4516,2.0741,2.5614;1.2918,2.062,3.0335;.0214,1.2112,2.7843;4.0298,-2.2549,-.6002; 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 2028 GEPOL Volume 1054.9234 GEPOL Surface-area 852.3264 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04315870 611.55744788 -1298.60060658 -2151.66133907 853.06073249 -0.14720002 -1369.65992012 682.61676142 2.00648445 44.999916732392 44.999916732392 89.999833464784 -45.133749645850 -4.026016026718 -49.159765672568 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2731 -530.9664 -530.6568 -530.6226 -530.5382 -530.4990 -530.4094 -530.3388 -530.2372 -31.7760 -30.9818 -30.7077 -30.6403 -30.5208 -30.4552 -30.1276 -30.0185 -29.9080 -16.9941 -16.9233 -16.6546 -16.5339 -16.3775 -16.2692 -16.2441 -16.1980 -16.0395 -15.9412 -13.6876 -13.5505 -13.0351 -12.8278 -12.6396 -12.4660 -12.2473 -12.0748 -11.7267 -10.7260 -10.5646 -10.4870 -10.4415 -10.3149 -10.3007 -10.2994 -10.0935 2.6373 3.6031 3.8579 4.3430 4.7988 5.1591 5.7746 6.0862 6.1980 6.7680 7.5583 7.7234 8.3896 8.6570 8.8249 9.2269 9.5909 10.0818 10.4578 20.9031 21.1019 21.8939 22.1684 23.0115 23.1764 23.4746 23.5930 24.1878 24.4336 24.7889 24.8959 25.1978 25.8096 26.0770 26.1493 26.4842 26.8274 27.0568 27.4772 27.9685 28.5350 28.6611 28.9541 29.5869 29.6124 30.0929 30.5274 30.8946 31.3289 31.4421 31.5694 31.9231 32.0586 32.4517 32.8123 32.9397 33.6398 34.5053 34.8486 36.1678 36.7824 37.2096 37.9833 38.5601 39.1925 46.3505 46.7524 46.8843 47.2783 47.6852 47.8385 47.9411 47.9648 47.9791 48.0148 48.0988 48.1470 48.2042 48.2476 48.2752 48.3489 48.4273 48.5132 48.5673 48.6292 48.6872 48.9438 49.0605 49.6900 49.9648 50.1878 51.0974 52.1763 52.6218 53.0039 53.2606 53.5663 54.0956 54.4487 55.0011 64.9723 65.0314 67.3258 68.4520 68.5266 68.9668 69.5642 71.6931 72.1584 72.4817 72.8906 73.4132 73.7080 74.0381 74.2316 74.8587 75.5895 78.2355 79.5638 686.2540 687.9316 689.2846 691.4222 692.4796 694.8872 695.3727 696.1012 698.7202 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.885671 0.480847 0.479488 0.503687 0.475336 0.465104 -0.888926 0.475809 -0.912947 0.498540 0.474235 0.497996 -0.942490 0.473141 -0.866535 0.474474 -0.907669 0.454998 -0.921527 0.464306 0.469839 -0.848506 0.485773 0.486185 -0.902250 0.472125 0.470283 0.474354 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8857 0.5192 0.5205 0.4963 0.5247 0.5349 8.8889 0.5242 8.9129 0.5015 0.5258 0.5020 8.9425 0.5269 8.8665 0.5255 8.9077 0.5450 8.9215 0.5357 0.5302 8.8485 0.5142 0.5138 8.9022 0.5279 0.5297 0.5256 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8857 0.4808 0.4795 0.5037 0.4753 0.4651 -0.8889 0.4758 -0.9129 0.4985 0.4742 0.4980 -0.9425 0.4731 -0.8665 0.4745 -0.9077 0.4550 -0.9215 0.4643 0.4698 -0.8485 0.4858 0.4862 -0.9022 0.4721 0.4703 0.4744 1.7134 0.7862 0.7561 0.7697 0.7963 0.8062 1.7047 0.7917 1.6648 0.7798 0.7609 0.7802 1.6270 0.8030 1.6903 0.7592 1.6410 0.7854 1.6499 0.8058 0.7983 1.7546 0.7484 0.7483 1.6651 0.7621 0.8051 0.7593 1.7134 0.7862 0.7561 0.7697 0.7963 0.8062 1.7047 0.7917 1.6648 0.7798 0.7609 0.7802 1.6270 0.8030 1.6903 0.7592 1.6410 0.7854 1.6499 0.8058 0.7983 1.7546 0.7484 0.7483 1.6651 0.7621 0.8051 0.7593 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6549 0.7542 0.1382 0.1320 0.1262 0.5076 0.2586 0.6547 0.1311 0.6756 0.6542 0.7591 0.1247 0.5422 0.5499 0.2382 0.2304 0.6434 0.1575 0.7604 0.7603 0.7657 0.1661 0.6809 0.6838 0.1134 0.7479 0.7475 0.7623 0.6380 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010584394 -686.975766024246 0.31777 0.24238 0.56014 -3.03161 0.13546 -2.89616 -2.53069 -0.57882 -3.10952 4.28609 10.89438 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8586,-1.825,-1.0062;-.9622,-1.3217,-1.84;-.9943,-2.7515,-1.2292;1.1292,.5534,.1012;.6421,-1.2964,-.2722;-1.325,-.3543,2.1805;-2.3531,-.3047,.7086;-1.9254,-.968,.1266;.8853,1.5793,.1056;-.0304,1.673,-.3555;-3.276,-.5707,.7735;.7457,1.8332,1.0903;1.3982,-.851,.1686;2.2075,-1.1023,-.3341;3.6494,-1.5557,-1.1526;4.2621,-.8192,-1.0545;-.6656,-.3582,2.9043;.0586,-.8859,2.5504;-1.4144,1.7199,-.9722;-1.9006,1.123,-.369;-1.3428,1.205,-1.799;-1.1743,-.0887,-3.1068;-1.9599,-.2178,-3.6489;-.4476,.0075,-3.7319;.4518,2.0703,2.5656;1.2931,2.0591,3.0345;.0238,1.2068,2.7877;4.0345,-2.2531,-.6119; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 611.4626267146 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 2.431e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8586,-1.825,-1.0062;-.9622,-1.3217,-1.84;-.9943,-2.7515,-1.2292;1.1292,.5534,.1012;.6421,-1.2964,-.2722;-1.325,-.3543,2.1805;-2.3531,-.3047,.7086;-1.9254,-.968,.1266;.8853,1.5793,.1056;-.0304,1.673,-.3555;-3.276,-.5707,.7735;.7457,1.8332,1.0903;1.3982,-.851,.1686;2.2075,-1.1023,-.3341;3.6494,-1.5557,-1.1526;4.2621,-.8192,-1.0545;-.6656,-.3582,2.9043;.0586,-.8859,2.5504;-1.4144,1.7199,-.9722;-1.9006,1.123,-.369;-1.3428,1.205,-1.799;-1.1743,-.0887,-3.1068;-1.9599,-.2178,-3.6489;-.4476,.0075,-3.7319;.4518,2.0703,2.5656;1.2931,2.0591,3.0345;.0238,1.2068,2.7877;4.0345,-2.2531,-.6119; 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 2023 GEPOL Volume 1054.1560 GEPOL Surface-area 851.9440 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04321457 611.46262671 -1298.50584128 -2151.48561442 852.97977314 -0.14737998 -1369.67227326 682.62905869 2.00646640 44.999909781692 44.999909781692 89.999819563385 -45.135177371628 -4.026226273395 -49.161403645023 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2787 -530.9689 -530.6524 -530.6345 -530.5440 -530.4888 -530.4061 -530.3234 -530.2482 -31.7820 -30.9853 -30.7146 -30.6486 -30.5277 -30.4581 -30.1264 -30.0186 -29.9116 -16.9894 -16.9298 -16.6515 -16.5318 -16.3800 -16.2662 -16.2148 -16.2049 -16.0346 -15.9385 -13.6895 -13.5532 -13.0577 -12.8335 -12.6556 -12.4690 -12.2536 -12.0760 -11.7319 -10.7278 -10.5633 -10.4848 -10.4445 -10.3196 -10.2983 -10.2931 -10.0988 2.6427 3.6073 3.8575 4.3484 4.8051 5.1547 5.7760 6.0844 6.1888 6.7695 7.5649 7.7322 8.4035 8.6775 8.8425 9.2518 9.6195 10.0933 10.4550 20.8945 21.1094 21.8973 22.1567 22.9937 23.1487 23.4517 23.5842 24.1678 24.4375 24.7840 24.8892 25.1972 25.8050 26.0858 26.1514 26.4819 26.8548 27.0939 27.4903 27.9744 28.5342 28.6946 28.9580 29.6094 29.6102 30.1014 30.5454 30.9133 31.3436 31.4692 31.5533 31.9307 32.0627 32.4610 32.8185 32.9444 33.6316 34.4573 34.7976 36.1491 36.7155 37.1986 37.9875 38.5580 39.2195 46.3475 46.7572 46.8785 47.2787 47.6663 47.8349 47.9382 47.9647 47.9756 48.0075 48.0885 48.1479 48.2074 48.2467 48.2835 48.3493 48.4204 48.4983 48.5668 48.6294 48.6775 48.9242 49.0569 49.6756 49.9400 50.1905 51.1036 52.1664 52.6216 53.0129 53.2674 53.5640 54.0827 54.4610 54.9925 64.9702 65.0320 67.4149 68.4999 68.5543 69.0659 69.5846 71.7379 72.1523 72.4504 72.9009 73.4519 73.7115 74.0449 74.2674 74.9796 75.6795 78.2349 79.5203 686.2540 687.9536 689.2943 691.4502 692.5109 694.9435 695.4056 696.1434 698.7181 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.885869 0.481013 0.479335 0.503393 0.475042 0.465478 -0.888625 0.475962 -0.912561 0.498657 0.474397 0.497993 -0.943652 0.473225 -0.866016 0.474382 -0.907352 0.455547 -0.921855 0.464501 0.469633 -0.848468 0.485852 0.486208 -0.903006 0.471908 0.470603 0.474274 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8859 0.5190 0.5207 0.4966 0.5250 0.5345 8.8886 0.5240 8.9126 0.5013 0.5256 0.5020 8.9437 0.5268 8.8660 0.5256 8.9074 0.5445 8.9219 0.5355 0.5304 8.8485 0.5141 0.5138 8.9030 0.5281 0.5294 0.5257 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8859 0.4810 0.4793 0.5034 0.4750 0.4655 -0.8886 0.4760 -0.9126 0.4987 0.4744 0.4980 -0.9437 0.4732 -0.8660 0.4744 -0.9074 0.4555 -0.9219 0.4645 0.4696 -0.8485 0.4859 0.4862 -0.9030 0.4719 0.4706 0.4743 1.7131 0.7860 0.7563 0.7702 0.7967 0.8057 1.7055 0.7916 1.6653 0.7797 0.7607 0.7804 1.6248 0.8030 1.6914 0.7591 1.6418 0.7840 1.6494 0.8057 0.7984 1.7547 0.7484 0.7482 1.6641 0.7623 0.8049 0.7592 1.7131 0.7860 0.7563 0.7702 0.7967 0.8057 1.7055 0.7916 1.6653 0.7797 0.7607 0.7804 1.6248 0.8030 1.6914 0.7591 1.6418 0.7840 1.6494 0.8057 0.7984 1.7547 0.7484 0.7482 1.6641 0.7623 0.8049 0.7592 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6543 0.7543 0.1382 0.1323 0.1268 0.5081 0.2587 0.6550 0.1314 0.6749 0.6540 0.7590 0.1255 0.5424 0.5499 0.2380 0.2307 0.6430 0.1580 0.7607 0.7606 0.7667 0.1671 0.6800 0.6843 0.1131 0.7478 0.7475 0.7625 0.6368 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010574682 -686.975832879790 0.33397 0.23985 0.57383 -3.05675 0.13319 -2.92356 -2.52728 -0.57797 -3.10525 4.30337 10.93830 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.86,-1.8254,-1.0102;-.9657,-1.3244,-1.8455;-.9982,-2.7524,-1.2293;1.1358,.5599,.1037;.6414,-1.2905,-.2823;-1.3289,-.3457,2.1862;-2.3452,-.3019,.7089;-1.9197,-.9671,.1272;.8857,1.5837,.1076;-.0279,1.6697,-.3591;-3.2687,-.5657,.7743;.7392,1.8369,1.0913;1.3984,-.8482,.1596;2.2078,-1.101,-.343;3.6472,-1.551,-1.1613;4.2603,-.8156,-1.0541;-.68,-.3475,2.9201;.0389,-.8957,2.5849;-1.4131,1.717,-.9726;-1.8978,1.1194,-.3682;-1.3422,1.201,-1.7988;-1.1727,-.094,-3.1103;-1.9547,-.2229,-3.6579;-.4413,-.0028,-3.7309;.4553,2.0665,2.5707;1.2987,2.0499,3.0356;.0221,1.205,2.793;4.0363,-2.251,-.6263; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 611.2272097869 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 2.438e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.024 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.86,-1.8254,-1.0102;-.9657,-1.3244,-1.8455;-.9982,-2.7524,-1.2293;1.1358,.5599,.1037;.6414,-1.2905,-.2823;-1.3289,-.3457,2.1862;-2.3452,-.3019,.7089;-1.9197,-.9671,.1272;.8857,1.5837,.1076;-.0279,1.6697,-.3591;-3.2687,-.5657,.7743;.7392,1.8369,1.0913;1.3984,-.8482,.1596;2.2078,-1.101,-.343;3.6472,-1.551,-1.1613;4.2603,-.8156,-1.0541;-.68,-.3475,2.9201;.0389,-.8957,2.5849;-1.4131,1.717,-.9726;-1.8978,1.1194,-.3682;-1.3422,1.201,-1.7988;-1.1727,-.094,-3.1103;-1.9547,-.2229,-3.6579;-.4413,-.0028,-3.7309;.4553,2.0665,2.5707;1.2987,2.0499,3.0356;.0221,1.205,2.793;4.0363,-2.251,-.6263; 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 2024 GEPOL Volume 1054.0684 GEPOL Surface-area 852.0405 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04323525 611.22720979 -1298.27044504 -2151.03882501 852.76837997 -0.14746463 -1369.67108614 682.62785089 2.00646822 44.999906844492 44.999906844492 89.999813688985 -45.134976541081 -4.026282107723 -49.161258648804 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2836 -530.9704 -530.6484 -530.6431 -530.5517 -530.4816 -530.4072 -530.3094 -530.2589 -31.7846 -30.9858 -30.7147 -30.6518 -30.5234 -30.4576 -30.1206 -30.0134 -29.9059 -16.9849 -16.9372 -16.6509 -16.5294 -16.3804 -16.2577 -16.2104 -16.1868 -16.0308 -15.9353 -13.6892 -13.5543 -13.0695 -12.8350 -12.6629 -12.4706 -12.2543 -12.0725 -11.7329 -10.7280 -10.5592 -10.4828 -10.4444 -10.3212 -10.2972 -10.2852 -10.0994 2.6457 3.6072 3.8528 4.3492 4.8097 5.1440 5.7734 6.0828 6.1800 6.7608 7.5681 7.7305 8.4113 8.6859 8.8522 9.2686 9.6352 10.0989 10.4507 20.8903 21.1111 21.8866 22.1603 22.9783 23.1330 23.4430 23.5837 24.1542 24.4297 24.7709 24.8762 25.1946 25.8004 26.0839 26.1446 26.4888 26.8710 27.1089 27.4919 27.9608 28.5403 28.7094 28.9520 29.6044 29.6050 30.0938 30.5642 30.9412 31.3461 31.4776 31.5525 31.9352 32.0625 32.4569 32.8103 32.9567 33.6172 34.4047 34.7662 36.1283 36.6443 37.1765 37.9927 38.5502 39.2172 46.3648 46.7598 46.8772 47.2734 47.6517 47.8347 47.9359 47.9653 47.9796 48.0105 48.0869 48.1473 48.2148 48.2499 48.2835 48.3394 48.4176 48.4921 48.5702 48.6296 48.6739 48.9129 49.0571 49.6659 49.9114 50.1887 51.1333 52.1743 52.6101 53.0044 53.2910 53.5535 54.0597 54.4582 55.0106 64.9605 65.0304 67.4368 68.5288 68.5670 69.0920 69.5964 71.7566 72.1442 72.4152 72.9134 73.4669 73.7393 74.0399 74.2787 75.0371 75.7085 78.2298 79.5019 686.2547 687.9697 689.2868 691.4553 692.5306 694.9732 695.4255 696.1686 698.6984 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.886142 0.481127 0.479241 0.503378 0.474707 0.465922 -0.888371 0.476204 -0.912338 0.498575 0.474586 0.498204 -0.944768 0.473122 -0.865689 0.474332 -0.907132 0.456140 -0.921981 0.464773 0.469479 -0.848478 0.485895 0.486190 -0.903825 0.471708 0.470893 0.474247 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8861 0.5189 0.5208 0.4966 0.5253 0.5341 8.8884 0.5238 8.9123 0.5014 0.5254 0.5018 8.9448 0.5269 8.8657 0.5257 8.9071 0.5439 8.9220 0.5352 0.5305 8.8485 0.5141 0.5138 8.9038 0.5283 0.5291 0.5258 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8861 0.4811 0.4792 0.5034 0.4747 0.4659 -0.8884 0.4762 -0.9123 0.4986 0.4746 0.4982 -0.9448 0.4731 -0.8657 0.4743 -0.9071 0.4561 -0.9220 0.4648 0.4695 -0.8485 0.4859 0.4862 -0.9038 0.4717 0.4709 0.4742 1.7127 0.7859 0.7564 0.7705 0.7971 0.8051 1.7064 0.7914 1.6658 0.7798 0.7605 0.7802 1.6225 0.8031 1.6920 0.7591 1.6424 0.7827 1.6494 0.8055 0.7984 1.7546 0.7483 0.7482 1.6628 0.7625 0.8047 0.7592 1.7127 0.7859 0.7564 0.7705 0.7971 0.8051 1.7064 0.7914 1.6658 0.7798 0.7605 0.7802 1.6225 0.8031 1.6920 0.7591 1.6424 0.7827 1.6494 0.8055 0.7984 1.7546 0.7483 0.7482 1.6628 0.7625 0.8047 0.7592 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6535 0.7544 0.1382 0.1325 0.1274 0.5089 0.2582 0.6554 0.1316 0.6740 0.6535 0.7588 0.1265 0.5421 0.5498 0.2384 0.2305 0.6428 0.1583 0.7608 0.7607 0.7675 0.1680 0.6789 0.6850 0.1123 0.7478 0.7475 0.7626 0.6355 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010560757 -686.975871288715 0.34194 0.23502 0.57696 -3.09000 0.13123 -2.95878 -2.52114 -0.57723 -3.09838 4.32287 10.98786 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8624,-1.8269,-1.0177;-.9727,-1.3288,-1.8549;-1.0062,-2.7545,-1.2308;1.1381,.5684,.098;.6425,-1.2845,-.2991;-1.3417,-.3297,2.2007;-2.3281,-.2959,.7093;-1.9053,-.9655,.1301;.8859,1.5902,.1106;-.0274,1.6739,-.3577;-3.253,-.5553,.7753;.7387,1.8356,1.096;1.4005,-.8431,.1416;2.2096,-1.0962,-.3627;3.6456,-1.5385,-1.1825;4.2584,-.8049,-1.0557;-.7146,-.323,2.9551;-.0051,-.9126,2.6642;-1.4104,1.7115,-.9755;-1.8907,1.1112,-.3689;-1.3374,1.1943,-1.8004;-1.1692,-.1061,-3.1187;-1.9436,-.2341,-3.6774;-.4277,-.0251,-3.7291;.4639,2.0588,2.5789;1.3099,2.0302,3.0392;.0162,1.2036,2.8046;4.0372,-2.2468,-.659; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.6165458422 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 2.445e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.066 sec Total time needed 0.079 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8624,-1.8269,-1.0177;-.9727,-1.3288,-1.8549;-1.0062,-2.7545,-1.2308;1.1381,.5684,.098;.6425,-1.2845,-.2991;-1.3417,-.3297,2.2007;-2.3281,-.2959,.7093;-1.9053,-.9655,.1301;.8859,1.5902,.1106;-.0274,1.6739,-.3577;-3.253,-.5553,.7753;.7387,1.8356,1.096;1.4005,-.8431,.1416;2.2096,-1.0962,-.3627;3.6456,-1.5385,-1.1825;4.2584,-.8049,-1.0557;-.7146,-.323,2.9551;-.0051,-.9126,2.6642;-1.4104,1.7115,-.9755;-1.8907,1.1112,-.3689;-1.3374,1.1943,-1.8004;-1.1692,-.1061,-3.1187;-1.9436,-.2341,-3.6774;-.4277,-.0251,-3.7291;.4639,2.0588,2.5789;1.3099,2.0302,3.0392;.0162,1.2036,2.8046;4.0372,-2.2468,-.659; 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 2025 GEPOL Volume 1053.9880 GEPOL Surface-area 851.7430 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04321694 610.61654584 -1297.65976278 -2149.86301629 852.20325352 -0.14757022 -1369.64921252 682.60599558 2.00650041 44.999905575039 44.999905575039 89.999811150078 -45.132811616015 -4.026284421277 -49.159096037292 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2965 -530.9696 -530.6448 -530.6356 -530.5724 -530.4637 -530.4012 -530.2737 -530.2465 -31.7893 -30.9837 -30.7083 -30.6536 -30.5038 -30.4513 -30.1057 -29.9926 -29.8841 -16.9789 -16.9499 -16.6492 -16.5248 -16.3804 -16.2404 -16.2019 -16.1581 -16.0237 -15.9160 -13.6806 -13.5547 -13.0774 -12.8335 -12.6656 -12.4706 -12.2465 -12.0591 -11.7304 -10.7258 -10.5515 -10.4777 -10.4387 -10.3218 -10.2905 -10.2694 -10.0879 2.6521 3.6070 3.8423 4.3488 4.8186 5.1180 5.7680 6.0799 6.1683 6.7387 7.5722 7.7239 8.4260 8.6971 8.8707 9.2984 9.6507 10.1140 10.4481 20.8806 21.1273 21.8744 22.1702 22.9632 23.1126 23.4384 23.5700 24.1323 24.4290 24.7387 24.8707 25.1920 25.7971 26.0719 26.1399 26.4946 26.8907 27.1198 27.4908 27.9322 28.5294 28.7223 28.9372 29.5725 29.5907 30.0816 30.5907 31.0092 31.3503 31.4784 31.5719 31.9418 32.0453 32.4404 32.8130 32.9577 33.5652 34.2629 34.7071 36.0632 36.5375 37.1435 38.0067 38.5444 39.2277 46.3762 46.7667 46.8793 47.2658 47.6398 47.8405 47.9343 47.9683 47.9959 48.0208 48.0888 48.1501 48.2229 48.2552 48.2897 48.3299 48.4155 48.4818 48.5756 48.6477 48.6749 48.9026 49.0711 49.6495 49.8803 50.1997 51.1785 52.1762 52.6114 52.9873 53.3223 53.5454 54.0156 54.4483 55.0182 64.9404 65.0242 67.4488 68.5706 68.5835 69.1285 69.6154 71.7614 72.1291 72.3680 72.9281 73.4819 73.7800 74.0104 74.3156 75.1309 75.7231 78.2256 79.4862 686.2564 687.9964 689.2805 691.4566 692.5787 695.0271 695.4694 696.2031 698.6822 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.886675 0.481226 0.478993 0.503116 0.474016 0.466542 -0.888035 0.476797 -0.912316 0.498643 0.475036 0.498535 -0.946080 0.472708 -0.865121 0.474226 -0.906160 0.457154 -0.922173 0.465307 0.469042 -0.848481 0.485950 0.486121 -0.905028 0.471298 0.471194 0.474166 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8867 0.5188 0.5210 0.4969 0.5260 0.5335 8.8880 0.5232 8.9123 0.5014 0.5250 0.5015 8.9461 0.5273 8.8651 0.5258 8.9062 0.5428 8.9222 0.5347 0.5310 8.8485 0.5140 0.5139 8.9050 0.5287 0.5288 0.5258 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8867 0.4812 0.4790 0.5031 0.4740 0.4665 -0.8880 0.4768 -0.9123 0.4986 0.4750 0.4985 -0.9461 0.4727 -0.8651 0.4742 -0.9062 0.4572 -0.9222 0.4653 0.4690 -0.8485 0.4860 0.4861 -0.9050 0.4713 0.4712 0.4742 1.7120 0.7859 0.7566 0.7711 0.7978 0.8043 1.7081 0.7910 1.6658 0.7798 0.7600 0.7800 1.6193 0.8035 1.6930 0.7591 1.6442 0.7803 1.6493 0.8052 0.7986 1.7544 0.7483 0.7483 1.6610 0.7628 0.8044 0.7592 1.7120 0.7859 0.7566 0.7711 0.7978 0.8043 1.7081 0.7910 1.6658 0.7798 0.7600 0.7800 1.6193 0.8035 1.6930 0.7591 1.6442 0.7803 1.6493 0.8052 0.7986 1.7544 0.7483 0.7483 1.6610 0.7628 0.8044 0.7592 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6522 0.7545 0.1378 0.1332 0.1287 0.5101 0.2577 0.6565 0.1322 0.6725 0.6524 0.7583 0.1285 0.5417 0.5493 0.2388 0.2307 0.6428 0.1588 0.7609 0.7609 0.7691 0.1700 0.6766 0.6867 0.1108 0.7478 0.7476 0.7628 0.6331 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010527108 -686.975886741592 0.35334 0.22543 0.57878 -3.16185 0.12678 -3.03507 -2.49187 -0.57287 -3.06474 4.35193 11.06172 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8628,-1.8279,-1.0161;-.9725,-1.3276,-1.8521;-1.0061,-2.755,-1.2315;1.1364,.5656,.0974;.6431,-1.2876,-.2951;-1.3471,-.3291,2.2058;-2.3281,-.2961,.71;-1.904,-.9653,.1311;.8858,1.5878,.1108;-.0274,1.6745,-.3576;-3.2532,-.5552,.7747;.74,1.8322,1.0968;1.4005,-.8445,.1449;2.2092,-1.0958,-.3609;3.6478,-1.5357,-1.1844;4.2599,-.8022,-1.0576;-.7154,-.3266,2.955;-.0035,-.9004,2.6543;-1.4097,1.7125,-.9762;-1.8896,1.1113,-.3698;-1.3368,1.1974,-1.8023;-1.1688,-.1064,-3.1191;-1.9431,-.235,-3.6777;-.4271,-.0258,-3.7288;.4641,2.0572,2.5782;1.3099,2.0282,3.0391;.0155,1.2027,2.806;4.0341,-2.2469,-.6614; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.6307934563 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 2.441e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.167 sec Total time needed 0.174 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8628,-1.8279,-1.0161;-.9725,-1.3276,-1.8521;-1.0061,-2.755,-1.2315;1.1364,.5656,.0974;.6431,-1.2876,-.2951;-1.3471,-.3291,2.2058;-2.3281,-.2961,.71;-1.904,-.9653,.1311;.8858,1.5878,.1108;-.0274,1.6745,-.3576;-3.2532,-.5552,.7747;.74,1.8322,1.0968;1.4005,-.8445,.1449;2.2092,-1.0958,-.3609;3.6478,-1.5357,-1.1844;4.2599,-.8022,-1.0576;-.7154,-.3266,2.955;-.0035,-.9004,2.6543;-1.4097,1.7125,-.9762;-1.8896,1.1113,-.3698;-1.3368,1.1974,-1.8023;-1.1688,-.1064,-3.1191;-1.9431,-.235,-3.6777;-.4271,-.0258,-3.7288;.4641,2.0572,2.5782;1.3099,2.0282,3.0391;.0155,1.2027,2.806;4.0341,-2.2469,-.6614; 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 2026 GEPOL Volume 1053.9967 GEPOL Surface-area 851.8886 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04322546 610.63079346 -1297.67401891 -2149.87828195 852.20426304 -0.14755818 -1369.66958570 682.62636024 2.00647040 44.999900906532 44.999900906532 89.999801813065 -45.134902138666 -4.026355276868 -49.161257415535 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2842 -530.9695 -530.6459 -530.6398 -530.5651 -530.4756 -530.4074 -530.2938 -530.2697 -31.7842 -30.9836 -30.7083 -30.6579 -30.5170 -30.4524 -30.1121 -30.0106 -29.9020 -16.9791 -16.9453 -16.6516 -16.5283 -16.3800 -16.2437 -16.2019 -16.1812 -16.0308 -15.9608 -13.6799 -13.5542 -13.0758 -12.8356 -12.6609 -12.4681 -12.2541 -12.0638 -11.7323 -10.7258 -10.5552 -10.4795 -10.4411 -10.3213 -10.2933 -10.2764 -10.1061 2.6516 3.6087 3.8444 4.3480 4.8175 5.1434 5.7670 6.0824 6.1747 6.7386 7.5695 7.7323 8.4244 8.6879 8.8656 9.2911 9.6327 10.1136 10.4500 20.8848 21.1322 21.8754 22.1676 22.9771 23.1266 23.4508 23.5676 24.1463 24.4333 24.7461 24.8816 25.1893 25.8027 26.0667 26.1444 26.4908 26.8792 27.1036 27.4769 27.9264 28.5243 28.7010 28.9229 29.5678 29.5846 30.0760 30.5817 31.0067 31.3565 31.4847 31.5547 31.9408 32.0416 32.4328 32.8158 32.9577 33.5787 34.3101 34.7165 36.0885 36.5596 37.1360 38.0080 38.5453 39.2329 46.3748 46.7667 46.8847 47.2681 47.6487 47.8411 47.9337 47.9683 47.9806 48.0178 48.0896 48.1498 48.2197 48.2480 48.2850 48.3297 48.4124 48.4790 48.5718 48.6150 48.6709 48.9087 49.0676 49.6556 49.8886 50.1933 51.1563 52.1749 52.6180 52.9768 53.3188 53.5481 54.0130 54.4416 55.0164 64.9427 65.0284 67.4854 68.5500 68.5891 69.1227 69.6085 71.7350 72.1391 72.3990 72.9398 73.4753 73.7948 74.0508 74.3100 75.1087 75.6659 78.2375 79.5092 686.2559 687.9821 689.2775 691.4431 692.5670 694.9972 695.4591 696.1748 698.6915 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.886744 0.481172 0.479064 0.503116 0.474223 0.466842 -0.887983 0.476726 -0.912307 0.498640 0.474921 0.498495 -0.945771 0.472775 -0.865560 0.474308 -0.907163 0.457272 -0.922128 0.465299 0.469110 -0.848592 0.485923 0.486088 -0.904705 0.471466 0.471255 0.474258 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8867 0.5188 0.5209 0.4969 0.5258 0.5332 8.8880 0.5233 8.9123 0.5014 0.5251 0.5015 8.9458 0.5272 8.8656 0.5257 8.9072 0.5427 8.9221 0.5347 0.5309 8.8486 0.5141 0.5139 8.9047 0.5285 0.5287 0.5257 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8867 0.4812 0.4791 0.5031 0.4742 0.4668 -0.8880 0.4767 -0.9123 0.4986 0.4749 0.4985 -0.9458 0.4728 -0.8656 0.4743 -0.9072 0.4573 -0.9221 0.4653 0.4691 -0.8486 0.4859 0.4861 -0.9047 0.4715 0.4713 0.4743 1.7119 0.7860 0.7566 0.7710 0.7976 0.8042 1.7081 0.7911 1.6658 0.7798 0.7601 0.7800 1.6199 0.8034 1.6922 0.7591 1.6429 0.7803 1.6493 0.8052 0.7985 1.7542 0.7483 0.7483 1.6616 0.7627 0.8042 0.7592 1.7119 0.7860 0.7566 0.7710 0.7976 0.8042 1.7081 0.7911 1.6658 0.7798 0.7601 0.7800 1.6199 0.8034 1.6922 0.7591 1.6429 0.7803 1.6493 0.8052 0.7985 1.7542 0.7483 0.7483 1.6616 0.7627 0.8042 0.7592 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6523 0.7545 0.1376 0.1333 0.1287 0.5101 0.2576 0.6565 0.1322 0.6725 0.6524 0.7584 0.1285 0.5417 0.5492 0.2387 0.2307 0.6431 0.1585 0.7608 0.7607 0.7686 0.1694 0.6765 0.6868 0.1106 0.7478 0.7476 0.7627 0.6336 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010529633 -686.975933308591 0.34797 0.22721 0.57518 -3.14463 0.12823 -3.01640 -2.49669 -0.57300 -3.06969 4.34195 11.03635 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8642,-1.8297,-1.0163;-.9748,-1.3285,-1.8518;-1.0094,-2.7566,-1.2315;1.1355,.5638,.0958;.6446,-1.2895,-.2955;-1.358,-.3225,2.2125;-2.3223,-.294,.7096;-1.8984,-.9642,.1313;.8858,1.5858,.1129;-.027,1.6758,-.3564;-3.2481,-.5507,.7734;.7418,1.8266,1.1005;1.4014,-.8457,.1446;2.209,-1.0926,-.3648;3.6496,-1.5237,-1.1969;4.2607,-.7914,-1.0629;-.7331,-.3142,2.9668;-.0247,-.9021,2.6863;-1.4072,1.7122,-.9782;-1.8854,1.1094,-.3715;-1.3339,1.1991,-1.8051;-1.1666,-.1121,-3.1229;-1.9371,-.2414,-3.6864;-.4199,-.0368,-3.7271;.4697,2.0532,2.5802;1.3166,2.0175,3.0389;.0157,1.2022,2.8109;4.0312,-2.2437,-.6826; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.4217532961 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 2.439e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.063 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8642,-1.8297,-1.0163;-.9748,-1.3285,-1.8518;-1.0094,-2.7566,-1.2315;1.1355,.5638,.0958;.6446,-1.2895,-.2955;-1.358,-.3225,2.2125;-2.3223,-.294,.7096;-1.8984,-.9642,.1313;.8858,1.5858,.1129;-.027,1.6758,-.3564;-3.2481,-.5507,.7734;.7418,1.8266,1.1005;1.4014,-.8457,.1446;2.209,-1.0926,-.3648;3.6496,-1.5237,-1.1969;4.2607,-.7914,-1.0629;-.7331,-.3142,2.9668;-.0247,-.9021,2.6863;-1.4072,1.7122,-.9782;-1.8854,1.1094,-.3715;-1.3339,1.1991,-1.8051;-1.1666,-.1121,-3.1229;-1.9371,-.2414,-3.6864;-.4199,-.0368,-3.7271;.4697,2.0532,2.5802;1.3166,2.0175,3.0389;.0157,1.2022,2.8109;4.0312,-2.2437,-.6826; 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 2023 GEPOL Volume 1053.9689 GEPOL Surface-area 851.7502 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04319646 610.42175330 -1297.46494976 -2149.46973947 852.00478971 -0.14753556 -1369.66822241 682.62502595 2.00647232 44.999900430046 44.999900430046 89.999800860092 -45.135130368791 -4.026403004019 -49.161533372810 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2791 -530.9648 -530.6385 -530.6352 -530.5667 -530.4730 -530.4099 -530.2962 -530.2565 -31.7792 -30.9805 -30.7018 -30.6580 -30.5159 -30.4515 -30.1119 -30.0087 -29.9017 -16.9779 -16.9433 -16.6543 -16.5290 -16.3795 -16.2418 -16.2052 -16.1941 -16.0342 -15.9737 -13.6728 -13.5512 -13.0696 -12.8305 -12.6519 -12.4658 -12.2498 -12.0580 -11.7308 -10.7229 -10.5555 -10.4787 -10.4381 -10.3202 -10.2928 -10.2765 -10.1026 2.6554 3.6123 3.8448 4.3490 4.8202 5.1448 5.7644 6.0855 6.1832 6.7241 7.5722 7.7399 8.4276 8.6902 8.8700 9.3107 9.6191 10.1276 10.4502 20.8852 21.1447 21.8695 22.1711 22.9900 23.1426 23.4615 23.5584 24.1537 24.4406 24.7363 24.8910 25.1903 25.8088 26.0554 26.1465 26.4895 26.8768 27.0850 27.4659 27.9109 28.5118 28.6857 28.9075 29.5475 29.5750 30.0665 30.5882 31.0322 31.3741 31.5003 31.5493 31.9453 32.0354 32.4186 32.8276 32.9526 33.5635 34.2651 34.7045 36.0732 36.5263 37.1153 38.0110 38.5471 39.2429 46.3779 46.7720 46.8938 47.2661 47.6640 47.8487 47.9324 47.9707 47.9897 48.0184 48.0914 48.1511 48.2176 48.2407 48.2832 48.3284 48.4082 48.4703 48.5714 48.6154 48.6726 48.9178 49.0736 49.6584 49.8915 50.1971 51.1587 52.1753 52.6275 52.9721 53.3305 53.5519 53.9982 54.4278 55.0210 64.9475 65.0325 67.5239 68.5324 68.6100 69.1488 69.6082 71.6966 72.1483 72.4314 72.9624 73.4838 73.8141 74.0584 74.3200 75.1929 75.5991 78.2661 79.5264 686.2583 687.9830 689.2860 691.4333 692.5841 695.0230 695.4707 696.1666 698.6996 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.886921 0.481111 0.479059 0.502969 0.474090 0.467144 -0.888048 0.476981 -0.912815 0.498697 0.474985 0.498585 -0.945355 0.472468 -0.865881 0.474335 -0.907077 0.457787 -0.921898 0.465478 0.468981 -0.848689 0.485852 0.485939 -0.904842 0.471418 0.471375 0.474272 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8869 0.5189 0.5209 0.4970 0.5259 0.5329 8.8880 0.5230 8.9128 0.5013 0.5250 0.5014 8.9454 0.5275 8.8659 0.5257 8.9071 0.5422 8.9219 0.5345 0.5310 8.8487 0.5141 0.5141 8.9048 0.5286 0.5286 0.5257 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8869 0.4811 0.4791 0.5030 0.4741 0.4671 -0.8880 0.4770 -0.9128 0.4987 0.4750 0.4986 -0.9454 0.4725 -0.8659 0.4743 -0.9071 0.4578 -0.9219 0.4655 0.4690 -0.8487 0.4859 0.4859 -0.9048 0.4714 0.4714 0.4743 1.7117 0.7862 0.7566 0.7711 0.7977 0.8040 1.7084 0.7909 1.6649 0.7797 0.7600 0.7798 1.6200 0.8037 1.6915 0.7592 1.6432 0.7793 1.6496 0.8051 0.7985 1.7537 0.7484 0.7484 1.6614 0.7627 0.8041 0.7593 1.7117 0.7862 0.7566 0.7711 0.7977 0.8040 1.7084 0.7909 1.6649 0.7797 0.7600 0.7798 1.6200 0.8037 1.6915 0.7592 1.6432 0.7793 1.6496 0.8051 0.7985 1.7537 0.7484 0.7484 1.6614 0.7627 0.8041 0.7593 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6520 0.7544 0.1371 0.1338 0.1291 0.5101 0.2577 0.6572 0.1325 0.6719 0.6517 0.7583 0.1291 0.5415 0.5484 0.2387 0.2313 0.6439 0.1580 0.7606 0.7606 0.7689 0.1701 0.6758 0.6877 0.1096 0.7479 0.7478 0.7627 0.6328 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010517334 -686.975960337001 0.34903 0.22397 0.57300 -3.17408 0.12502 -3.04906 -2.48795 -0.56810 -3.05605 4.35483 11.06910 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8647,-1.8302,-1.0122;-.9724,-1.3279,-1.8472;-1.0104,-2.7565,-1.2296;1.133,.5565,.0995;.6462,-1.2959,-.2873;-1.3618,-.321,2.2096;-2.3261,-.294,.708;-1.9002,-.9643,.1313;.8864,1.5798,.1141;-.0263,1.6743,-.3543;-3.2521,-.5501,.7684;.7453,1.823,1.1021;1.4025,-.8512,.1525;2.208,-1.0907,-.3624;3.6505,-1.5144,-1.2034;4.263,-.7839,-1.0701;-.7374,-.3082,2.9643;-.0296,-.9032,2.6925;-1.4052,1.7143,-.9782;-1.8859,1.112,-.3736;-1.3321,1.2035,-1.8063;-1.1646,-.1131,-3.1227;-1.9342,-.2453,-3.6863;-.4173,-.0394,-3.7257;.4744,2.0537,2.5782;1.3203,2.0103,3.0378;.0137,1.2069,2.8086;4.0281,-2.2388,-.6938; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.4428100150 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 2.433e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.085 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8647,-1.8302,-1.0122;-.9724,-1.3279,-1.8472;-1.0104,-2.7565,-1.2296;1.133,.5565,.0995;.6462,-1.2959,-.2873;-1.3618,-.321,2.2096;-2.3261,-.294,.708;-1.9002,-.9643,.1313;.8864,1.5798,.1141;-.0263,1.6743,-.3543;-3.2521,-.5501,.7684;.7453,1.823,1.1021;1.4025,-.8512,.1525;2.208,-1.0907,-.3624;3.6505,-1.5144,-1.2034;4.263,-.7839,-1.0701;-.7374,-.3082,2.9643;-.0296,-.9032,2.6925;-1.4052,1.7143,-.9782;-1.8859,1.112,-.3736;-1.3321,1.2035,-1.8063;-1.1646,-.1131,-3.1227;-1.9342,-.2453,-3.6863;-.4173,-.0394,-3.7257;.4744,2.0537,2.5782;1.3203,2.0103,3.0378;.0137,1.2069,2.8086;4.0281,-2.2388,-.6938; 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 2019 GEPOL Volume 1053.9489 GEPOL Surface-area 851.8244 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04315244 610.44281002 -1297.48596246 -2149.51139606 852.02543361 -0.14743136 -1369.67173499 682.62858255 2.00646702 44.999903456532 44.999903456532 89.999806913065 -45.135649895871 -4.026401029279 -49.162050925149 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2684 -530.9600 -530.6412 -530.6277 -530.5634 -530.4785 -530.4146 -530.3069 -530.2482 -31.7731 -30.9796 -30.7034 -30.6558 -30.5186 -30.4553 -30.1169 -30.0096 -29.9027 -16.9796 -16.9354 -16.6548 -16.5309 -16.3794 -16.2466 -16.2261 -16.2014 -16.0388 -15.9706 -13.6700 -13.5488 -13.0646 -12.8275 -12.6473 -12.4642 -12.2454 -12.0590 -11.7314 -10.7212 -10.5593 -10.4807 -10.4400 -10.3186 -10.2955 -10.2812 -10.0962 2.6551 3.6132 3.8485 4.3499 4.8188 5.1389 5.7642 6.0898 6.1944 6.7157 7.5738 7.7390 8.4252 8.6879 8.8654 9.3184 9.6049 10.1378 10.4515 20.8862 21.1451 21.8638 22.1730 22.9984 23.1612 23.4627 23.5588 24.1587 24.4469 24.7307 24.8906 25.1976 25.8118 26.0548 26.1460 26.4868 26.8681 27.0756 27.4672 27.9094 28.5036 28.6723 28.9042 29.5442 29.5737 30.0645 30.5846 31.0266 31.3796 31.4970 31.5586 31.9439 32.0357 32.4134 32.8388 32.9362 33.5582 34.2615 34.7036 36.0712 36.5125 37.1022 38.0082 38.5682 39.2400 46.3789 46.7735 46.9013 47.2666 47.6756 47.8536 47.9286 47.9717 47.9943 48.0186 48.0883 48.1515 48.2105 48.2322 48.2791 48.3296 48.4029 48.4643 48.5684 48.6208 48.6738 48.9225 49.0719 49.6653 49.9023 50.1929 51.1514 52.1725 52.6335 52.9892 53.3210 53.5587 54.0017 54.4192 55.0213 64.9681 65.0402 67.5077 68.4934 68.6146 69.1463 69.6022 71.6537 72.1646 72.4771 72.9652 73.5027 73.8142 74.0681 74.3102 75.2121 75.5509 78.3016 79.5492 686.2594 687.9753 689.2926 691.4214 692.5822 695.0257 695.4594 696.1471 698.7188 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.886801 0.480974 0.479112 0.502860 0.474164 0.467124 -0.888289 0.477012 -0.913256 0.498711 0.474906 0.498605 -0.944589 0.472426 -0.866302 0.474331 -0.907126 0.457880 -0.921573 0.465465 0.469008 -0.848783 0.485737 0.485807 -0.904727 0.471563 0.471527 0.474232 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8868 0.5190 0.5209 0.4971 0.5258 0.5329 8.8883 0.5230 8.9133 0.5013 0.5251 0.5014 8.9446 0.5276 8.8663 0.5257 8.9071 0.5421 8.9216 0.5345 0.5310 8.8488 0.5143 0.5142 8.9047 0.5284 0.5285 0.5258 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8868 0.4810 0.4791 0.5029 0.4742 0.4671 -0.8883 0.4770 -0.9133 0.4987 0.4749 0.4986 -0.9446 0.4724 -0.8663 0.4743 -0.9071 0.4579 -0.9216 0.4655 0.4690 -0.8488 0.4857 0.4858 -0.9047 0.4716 0.4715 0.4742 1.7119 0.7864 0.7565 0.7711 0.7976 0.8041 1.7079 0.7909 1.6641 0.7796 0.7601 0.7796 1.6211 0.8037 1.6906 0.7592 1.6431 0.7792 1.6499 0.8051 0.7985 1.7534 0.7486 0.7485 1.6618 0.7626 0.8041 0.7593 1.7119 0.7864 0.7565 0.7711 0.7976 0.8041 1.7079 0.7909 1.6641 0.7796 0.7601 0.7796 1.6211 0.8037 1.6906 0.7592 1.6431 0.7792 1.6499 0.8051 0.7985 1.7534 0.7486 0.7485 1.6618 0.7626 0.8041 0.7593 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6523 0.7544 0.1369 0.1340 0.1290 0.5097 0.2581 0.6575 0.1326 0.6717 0.6515 0.7584 0.1287 0.5417 0.5477 0.2385 0.2318 0.6446 0.1573 0.7606 0.7605 0.7689 0.1701 0.6762 0.6881 0.1092 0.7480 0.7479 0.7626 0.6328 0 1 0 2 0 4 0 7 1 21 3 8 3 12 4 12 5 6 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 13 14 14 15 14 27 16 17 16 26 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.010517092 -686.975974746188 0.34143 0.22372 0.56515 -3.18689 0.12426 -3.06263 -2.49012 -0.56315 -3.05327 4.36137 11.08573 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 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8647,-1.8302,-1.0122;-.9724,-1.3279,-1.8472;-1.0104,-2.7565,-1.2296;1.133,.5565,.0995;.6462,-1.2959,-.2873;-1.3618,-.321,2.2096;-2.3261,-.294,.708;-1.9002,-.9643,.1313;.8864,1.5798,.1141;-.0263,1.6743,-.3543;-3.2521,-.5501,.7684;.7453,1.823,1.1021;1.4025,-.8512,.1525;2.208,-1.0907,-.3624;3.6505,-1.5144,-1.2034;4.263,-.7839,-1.0701;-.7374,-.3082,2.9643;-.0296,-.9032,2.6925;-1.4052,1.7143,-.9782;-1.8859,1.112,-.3736;-1.3321,1.2035,-1.8063;-1.1646,-.1131,-3.1227;-1.9342,-.2453,-3.6863;-.4173,-.0394,-3.7257;.4744,2.0537,2.5782;1.3203,2.0103,3.0378;.0137,1.2069,2.8086;4.0281,-2.2388,-.6938; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 610.4428100150 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 2.433e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.036 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.8647,-1.8302,-1.0122;-.9724,-1.3279,-1.8472;-1.0104,-2.7565,-1.2296;1.133,.5565,.0995;.6462,-1.2959,-.2873;-1.3618,-.321,2.2096;-2.3261,-.294,.708;-1.9002,-.9643,.1313;.8864,1.5798,.1141;-.0263,1.6743,-.3543;-3.2521,-.5501,.7684;.7453,1.823,1.1021;1.4025,-.8512,.1525;2.208,-1.0907,-.3624;3.6505,-1.5144,-1.2034;4.263,-.7839,-1.0701;-.7374,-.3082,2.9643;-.0296,-.9032,2.6925;-1.4052,1.7143,-.9782;-1.8859,1.112,-.3736;-1.3321,1.2035,-1.8063;-1.1646,-.1131,-3.1227;-1.9342,-.2453,-3.6863;-.4173,-.0394,-3.7257;.4744,2.0537,2.5782;1.3203,2.0103,3.0378;.0137,1.2069,2.8086;4.0281,-2.2388,-.6938; 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 2019 GEPOL Volume 1053.9489 GEPOL Surface-area 851.8244 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.04313818 610.44281002 -1297.48594820 -2149.51041762 852.02446942 -0.14743110 -1369.67072069 682.62758251 2.00646847 44.999903456046 44.999903456046 89.999806912091 -45.135622779319 -4.026399973121 -49.162022752440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2718 -530.9591 -530.6401 -530.6221 -530.5630 -530.4743 -530.4112 -530.3035 -530.2561 -31.7736 -30.9788 -30.7014 -30.6556 -30.5182 -30.4542 -30.1163 -30.0098 -29.9032 -16.9799 -16.9356 -16.6544 -16.5302 -16.3788 -16.2455 -16.2243 -16.2008 -16.0386 -15.9725 -13.6696 -13.5483 -13.0645 -12.8272 -12.6461 -12.4640 -12.2456 -12.0585 -11.7314 -10.7206 -10.5586 -10.4801 -10.4379 -10.3185 -10.2947 -10.2803 -10.0986 2.6552 3.6134 3.8493 4.3500 4.8190 5.1383 5.7645 6.0901 6.1958 6.7162 7.5741 7.7388 8.4257 8.6882 8.8658 9.3182 9.6055 10.1379 10.4515 20.8865 21.1453 21.8637 22.1729 22.9989 23.1619 23.4632 23.5588 24.1583 24.4472 24.7304 24.8909 25.1978 25.8127 26.0549 26.1463 26.4877 26.8677 27.0762 27.4676 27.9094 28.5034 28.6726 28.9045 29.5438 29.5742 30.0650 30.5849 31.0268 31.3801 31.4981 31.5604 31.9440 32.0358 32.4136 32.8393 32.9367 33.5580 34.2614 34.7038 36.0706 36.5128 37.1027 38.0090 38.5685 39.2399 46.3789 46.7739 46.9010 47.2667 47.6774 47.8540 47.9290 47.9722 47.9939 48.0186 48.0889 48.1518 48.2111 48.2325 48.2808 48.3303 48.4036 48.4649 48.5687 48.6186 48.6741 48.9242 49.0714 49.6654 49.9022 50.1930 51.1513 52.1726 52.6340 52.9896 53.3211 53.5595 54.0012 54.4195 55.0219 64.9702 65.0408 67.5065 68.4939 68.6149 69.1461 69.6025 71.6542 72.1652 72.4792 72.9655 73.5029 73.8145 74.0673 74.3106 75.2117 75.5517 78.3016 79.5492 686.2602 687.9789 689.2918 691.4229 692.5824 695.0245 695.4613 696.1490 698.7179 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.886789 0.480970 0.479102 0.502860 0.474148 0.467168 -0.888284 0.477013 -0.913347 0.498714 0.474901 0.498620 -0.944501 0.472379 -0.866250 0.474303 -0.907259 0.457922 -0.921505 0.465444 0.468983 -0.848771 0.485724 0.485799 -0.904640 0.471533 0.471549 0.474215 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8868 0.5190 0.5209 0.4971 0.5259 0.5328 8.8883 0.5230 8.9133 0.5013 0.5251 0.5014 8.9445 0.5276 8.8663 0.5257 8.9073 0.5421 8.9215 0.5346 0.5310 8.8488 0.5143 0.5142 8.9046 0.5285 0.5285 0.5258 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8868 0.4810 0.4791 0.5029 0.4741 0.4672 -0.8883 0.4770 -0.9133 0.4987 0.4749 0.4986 -0.9445 0.4724 -0.8663 0.4743 -0.9073 0.4579 -0.9215 0.4654 0.4690 -0.8488 0.4857 0.4858 -0.9046 0.4715 0.4715 0.4742 1.7119 0.7864 0.7565 0.7711 0.7976 0.8041 1.7079 0.7909 1.6640 0.7796 0.7601 0.7796 1.6212 0.8037 1.6906 0.7593 1.6429 0.7792 1.6500 0.8051 0.7985 1.7534 0.7486 0.7486 1.6619 0.7626 0.8040 0.7594 1.7119 0.7864 0.7565 0.7711 0.7976 0.8041 1.7079 0.7909 1.6640 0.7796 0.7601 0.7796 1.6212 0.8037 1.6906 0.7593 1.6429 0.7792 1.6500 0.8051 0.7985 1.7534 0.7486 0.7486 1.6619 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