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:.8909,-.1581,-.602;.7486,-1.1262,.6836;1.7843,-.319,-.9204;.2671,.8031,-1.864;-.2155,-1.2539,-1.2535;-.001,2.5095,.258;-.861,.4524,2.5944;-.4078,1.1087,2.0354;.5971,-1.7248,1.4752;-.0704,-2.3438,1.1662;-.4381,-.379,2.3166;.8009,1.1853,.2414;-.9306,-1.8625,-1.5738;-1.7049,-1.5842,-1.0751;-.1379,1.3263,-2.6007;-.8361,.7527,-2.9228;.64,2.0217,.7799; 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 280.9431157911 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 2.993e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.014 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:.8909,-.1581,-.602;.7486,-1.1262,.6836;1.7843,-.319,-.9204;.2671,.8031,-1.864;-.2155,-1.2539,-1.2535;-.001,2.5095,.258;-.861,.4524,2.5944;-.4078,1.1087,2.0354;.5971,-1.7248,1.4752;-.0704,-2.3438,1.1662;-.4381,-.379,2.3166;.8009,1.1853,.2414;-.9306,-1.8625,-1.5738;-1.7049,-1.5842,-1.0751;-.1379,1.3263,-2.6007;-.8361,.7527,-2.9228;.64,2.0217,.7799; 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 1270 GEPOL Volume 695.8752 GEPOL Surface-area 586.1531 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22121707 280.94311579 -738.16433286 -1200.85495144 462.69061858 -0.12855575 -911.69919859 454.47798152 2.00603601 29.999978388909 29.999978388909 59.999956777818 -30.031770608214 -2.679037904032 -32.710808512246 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 -529.4879 -529.4372 -529.3058 -529.2378 -529.1191 -528.5024 -29.6317 -29.3620 -29.3138 -29.1783 -28.9973 -27.2936 -15.3741 -15.3104 -15.1816 -15.0213 -14.8623 -12.8290 -12.0726 -12.0664 -11.7449 -11.4868 -11.0681 -9.4856 -9.4372 -9.4086 -9.3700 -9.2767 -8.4169 -8.3609 3.3638 4.7669 5.0650 5.6355 6.1609 6.9425 8.6622 9.0592 9.8001 10.2451 10.4777 22.6319 23.4804 23.5496 23.7464 25.0242 25.2064 25.4354 25.9701 26.2241 26.5971 26.9118 27.0250 27.2840 27.4392 28.0218 29.5136 29.6307 30.1916 30.9751 32.0998 32.9085 33.5950 33.7955 34.4327 34.5769 35.4899 36.2620 37.8087 40.3031 46.8180 48.1461 48.5509 48.6608 48.8537 49.0987 49.3248 49.3365 49.4277 49.5669 49.6799 49.7551 49.8601 50.1163 50.3407 50.4109 50.5290 50.6639 51.5231 51.6119 53.2150 54.3308 54.9930 55.1604 58.4864 69.2040 69.2666 69.4920 70.0225 70.4070 71.6873 74.8641 75.2023 76.5149 77.5928 77.8374 686.4115 692.0288 693.0214 694.4975 694.9981 698.1166 -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 -0.956147 0.443746 0.414461 0.434499 0.436996 0.440381 -0.988332 0.425911 -0.943818 0.438945 0.424800 0.447196 -0.968168 0.435921 -0.972480 0.431674 -0.945585 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 8.9561 0.5563 0.5855 0.5655 0.5630 0.5596 8.9883 0.5741 8.9438 0.5611 0.5752 0.5528 8.9682 0.5641 8.9725 0.5683 8.9456 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 -0.9561 0.4437 0.4145 0.4345 0.4370 0.4404 -0.9883 0.4259 -0.9438 0.4389 0.4248 0.4472 -0.9682 0.4359 -0.9725 0.4317 -0.9456 1.6578 0.8401 0.8056 0.8512 0.8495 0.7916 1.4720 0.8480 1.5701 0.7958 0.8480 0.8349 1.4982 0.7942 1.4846 0.8027 1.5695 1.6578 0.8401 0.8056 0.8512 0.8495 0.7916 1.4720 0.8480 1.5701 0.7958 0.8480 0.8349 1.4982 0.7942 1.4846 0.8027 1.5695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2128 0.7967 0.1813 0.1827 0.2176 0.6128 0.6563 0.6512 0.7876 0.7157 0.7200 0.1375 0.7858 0.1332 0.6065 0.7975 0.7957 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 16 8 9 8 10 11 16 12 13 14 15 -0.005601882 -457.182662185168 -0.36707 -0.14181 -0.50889 -0.62815 0.01999 -0.60816 -1.23377 0.15445 -1.07932 1.33932 3.40427 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:.8851,-.1572,-.6027;.7487,-1.1312,.6778;1.7792,-.3187,-.9186;.2669,.8005,-1.8642;-.2155,-1.2524,-1.2549;-.0024,2.5126,.263;-.8534,.4568,2.603;-.4048,1.1106,2.0377;.5924,-1.7215,1.4748;-.0742,-2.343,1.168;-.4401,-.377,2.3201;.7987,1.187,.2375;-.9247,-1.8642,-1.5792;-1.7006,-1.5949,-1.0806;-.1327,1.3239,-2.6024;-.8385,.756,-2.921;.6417,2.021,.7803; 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 281.0006198653 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 2.983e-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 0.006 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:.8851,-.1572,-.6027;.7487,-1.1312,.6778;1.7792,-.3187,-.9186;.2669,.8005,-1.8642;-.2155,-1.2524,-1.2549;-.0024,2.5126,.263;-.8534,.4568,2.603;-.4048,1.1106,2.0377;.5924,-1.7215,1.4748;-.0742,-2.343,1.168;-.4401,-.377,2.3201;.7987,1.187,.2375;-.9247,-1.8642,-1.5792;-1.7006,-1.5949,-1.0806;-.1327,1.3239,-2.6024;-.8385,.756,-2.921;.6417,2.021,.7803; 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 1269 GEPOL Volume 695.5468 GEPOL Surface-area 585.6735 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22126948 281.00061987 -738.22188935 -1200.97742709 462.75553774 -0.12882047 -911.70505085 454.48378136 2.00602329 29.999977294290 29.999977294290 59.999954588581 -30.032655323499 -2.679212669238 -32.711867992737 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 -529.4868 -529.4369 -529.2894 -529.2280 -529.1127 -528.5118 -29.6297 -29.3559 -29.3166 -29.1789 -28.9955 -27.3023 -15.3674 -15.3127 -15.1866 -15.0228 -14.8634 -12.8302 -12.0751 -12.0662 -11.7408 -11.4840 -11.0680 -9.4815 -9.4313 -9.4075 -9.3639 -9.2776 -8.4195 -8.3678 3.3700 4.7631 5.0647 5.6370 6.1632 6.9469 8.6739 9.0675 9.8442 10.2770 10.4757 22.6310 23.4864 23.5474 23.7408 25.0161 25.2009 25.4208 25.9585 26.2392 26.5949 26.9105 27.0153 27.2847 27.4405 28.0404 29.5168 29.6315 30.2078 30.9810 32.0869 32.8901 33.5874 33.7826 34.4172 34.5745 35.5050 36.2861 37.8559 40.3320 46.8319 48.1599 48.5666 48.6699 48.8565 49.0957 49.3275 49.3367 49.4251 49.5697 49.6778 49.7682 49.8678 50.1151 50.3430 50.4154 50.5420 50.6725 51.5128 51.6062 53.2163 54.3380 54.9880 55.1650 58.4716 69.2394 69.2844 69.5069 70.0378 70.3784 71.7122 74.9170 75.2861 76.5864 77.6269 77.8942 686.4224 692.0773 693.0971 694.4859 695.0335 698.1646 -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 -0.956211 0.443782 0.414708 0.434799 0.437238 0.440372 -0.988611 0.425859 -0.943675 0.438981 0.424874 0.447292 -0.968534 0.435798 -0.972722 0.431554 -0.945503 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9562 0.5562 0.5853 0.5652 0.5628 0.5596 8.9886 0.5741 8.9437 0.5610 0.5751 0.5527 8.9685 0.5642 8.9727 0.5684 8.9455 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9562 0.4438 0.4147 0.4348 0.4372 0.4404 -0.9886 0.4259 -0.9437 0.4390 0.4249 0.4473 -0.9685 0.4358 -0.9727 0.4316 -0.9455 1.6577 0.8399 0.8054 0.8510 0.8494 0.7915 1.4716 0.8481 1.5703 0.7956 0.8480 0.8348 1.4976 0.7942 1.4842 0.8028 1.5697 1.6577 0.8399 0.8054 0.8510 0.8494 0.7915 1.4716 0.8481 1.5703 0.7956 0.8480 0.8348 1.4976 0.7942 1.4842 0.8028 1.5697 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.2127 0.7965 0.1815 0.1829 0.2177 0.6129 0.6559 0.6508 0.7877 0.7156 0.7199 0.1377 0.7859 0.1333 0.6064 0.7976 0.7959 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 16 8 9 8 10 11 16 12 13 14 15 -0.005600769 -457.182678386530 -0.39037 -0.13784 -0.52821 -0.63709 0.02045 -0.61664 -1.23569 0.15573 -1.07996 1.35114 3.43432 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:.8851,-.1572,-.6027;.7487,-1.1312,.6778;1.7792,-.3187,-.9186;.2669,.8005,-1.8642;-.2155,-1.2524,-1.2549;-.0024,2.5126,.263;-.8534,.4568,2.603;-.4048,1.1106,2.0377;.5924,-1.7215,1.4748;-.0742,-2.343,1.168;-.4401,-.377,2.3201;.7987,1.187,.2375;-.9247,-1.8642,-1.5792;-1.7006,-1.5949,-1.0806;-.1327,1.3239,-2.6024;-.8385,.756,-2.921;.6417,2.021,.7803; 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 281.0006198653 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 2.983e-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 0.011 sec Total time needed 0.017 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:.8851,-.1572,-.6027;.7487,-1.1312,.6778;1.7792,-.3187,-.9186;.2669,.8005,-1.8642;-.2155,-1.2524,-1.2549;-.0024,2.5126,.263;-.8534,.4568,2.603;-.4048,1.1106,2.0377;.5924,-1.7215,1.4748;-.0742,-2.343,1.168;-.4401,-.377,2.3201;.7987,1.187,.2375;-.9247,-1.8642,-1.5792;-1.7006,-1.5949,-1.0806;-.1327,1.3239,-2.6024;-.8385,.756,-2.921;.6417,2.021,.7803; 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 1269 GEPOL Volume 695.5468 GEPOL Surface-area 585.6735 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22127218 281.00061987 -738.22189205 -1200.97730760 462.75541556 -0.12882090 -911.70517963 454.48390745 2.00602302 29.999977294456 29.999977294456 59.999954588912 -30.032659748715 -2.679212406779 -32.711872155493 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 -529.4874 -529.4436 -529.2849 -529.2313 -529.1111 -528.5100 -29.6304 -29.3575 -29.3157 -29.1783 -28.9954 -27.3022 -15.3682 -15.3134 -15.1858 -15.0226 -14.8636 -12.8305 -12.0753 -12.0672 -11.7410 -11.4839 -11.0684 -9.4824 -9.4329 -9.4059 -9.3647 -9.2768 -8.4196 -8.3675 3.3701 4.7628 5.0644 5.6369 6.1638 6.9467 8.6738 9.0674 9.8446 10.2770 10.4752 22.6305 23.4865 23.5480 23.7403 25.0159 25.2016 25.4202 25.9575 26.2402 26.5948 26.9106 27.0150 27.2848 27.4402 28.0404 29.5164 29.6311 30.2077 30.9808 32.0867 32.8904 33.5866 33.7823 34.4160 34.5746 35.5056 36.2864 37.8559 40.3319 46.8316 48.1604 48.5664 48.6692 48.8557 49.0970 49.3276 49.3369 49.4235 49.5690 49.6783 49.7682 49.8680 50.1154 50.3422 50.4159 50.5411 50.6731 51.5127 51.6058 53.2160 54.3383 54.9879 55.1647 58.4713 69.2399 69.2841 69.5071 70.0377 70.3772 71.7121 74.9174 75.2862 76.5864 77.6272 77.8926 686.4220 692.0790 693.0964 694.4835 695.0327 698.1648 -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 -0.956198 0.443785 0.414701 0.434855 0.437231 0.440382 -0.988592 0.425864 -0.943682 0.438976 0.424880 0.447333 -0.968513 0.435791 -0.972767 0.431539 -0.945585 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9562 0.5562 0.5853 0.5651 0.5628 0.5596 8.9886 0.5741 8.9437 0.5610 0.5751 0.5527 8.9685 0.5642 8.9728 0.5685 8.9456 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 -0.9562 0.4438 0.4147 0.4349 0.4372 0.4404 -0.9886 0.4259 -0.9437 0.4390 0.4249 0.4473 -0.9685 0.4358 -0.9728 0.4315 -0.9456 1.6577 0.8399 0.8054 0.8509 0.8494 0.7915 1.4716 0.8481 1.5703 0.7956 0.8480 0.8347 1.4977 0.7942 1.4842 0.8028 1.5695 1.6577 0.8399 0.8054 0.8509 0.8494 0.7915 1.4716 0.8481 1.5703 0.7956 0.8480 0.8347 1.4977 0.7942 1.4842 0.8028 1.5695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2127 0.7965 0.1815 0.1829 0.2177 0.6129 0.6559 0.6508 0.7877 0.7156 0.7199 0.1377 0.7859 0.1333 0.6063 0.7976 0.7959 0 1 0 2 0 3 0 4 0 11 1 8 3 14 4 12 5 16 6 7 6 10 7 16 8 9 8 10 11 16 12 13 14 15 -0.005600769 -457.182681087203 -0.39037 -0.13781 -0.52818 -0.63709 0.02034 -0.61675 -1.23569 0.15596 -1.07973 1.35099 3.43394